<?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:hostname">
                  <scalar dataType="xsd:string">GINC-C11-44</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=chloroform)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.55251"
                        y3="0.15546"
                        z3="1.92521"/>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.82115"
                        y3="1.45372"
                        z3="-0.11705"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.80456"
                        y3="-1.36163"
                        z3="0.0944"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.30492"
                        y3="-0.01392"
                        z3="-0.8986"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.63062"
                        y3="1.75449"
                        z3="0.29853"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.27915"
                        y3="1.72544"
                        z3="1.32995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.97432"
                        y3="1.90638"
                        z3="-0.0387"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.7216"
                        y3="2.0069"
                        z3="0.74984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.33492"
                        y3="1.91732"
                        z3="-1.38959"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.38007"
                        y3="2.03319"
                        z3="-1.68456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.3354"
                        y3="1.76938"
                        z3="-2.35601"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.57156"
                        y3="1.75957"
                        z3="-3.42111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01375"
                        y3="1.62028"
                        z3="-1.9402"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.18672"
                        y3="1.48771"
                        z3="-2.63757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6029"
                        y3="-1.63963"
                        z3="0.54352"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2543"
                        y3="-1.51306"
                        z3="1.56814"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.94471"
                        y3="-1.82918"
                        z3="0.21908"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.69308"
                        y3="-1.85992"
                        z3="1.01229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.30216"
                        y3="-1.96614"
                        z3="-1.12575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.34619"
                        y3="-2.11326"
                        z3="-1.41047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.30185"
                        y3="-1.90203"
                        z3="-2.10038"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.53626"
                        y3="-1.98941"
                        z3="-3.16226"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.98139"
                        y3="-1.70965"
                        z3="-1.69884"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.15262"
                        y3="-1.62957"
                        z3="-2.4021"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.8121"
                        y3="1.22298"
                        z3="-0.3395"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16195"
                        y3="2.09401"
                        z3="-0.43334"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.16328"
                        y3="1.31111"
                        z3="-0.00503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.61628"
                        y3="2.28941"
                        z3="0.16261"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.91076"
                        y3="0.13303"
                        z3="0.10875"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.97071"
                        y3="0.17127"
                        z3="0.36864"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.27667"
                        y3="-1.09289"
                        z3="-0.11486"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.81889"
                        y3="-2.03606"
                        z3="-0.03289"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.91901"
                        y3="-1.1016"
                        z3="-0.43508"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.35832"
                        y3="-2.02047"
                        z3="-0.60776"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.63224"
                        y3="2.80071"
                        z3="2.46084"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.89409"
                        y3="4.02141"
                        z3="3.31964"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00117"
                        y3="4.66704"
                        z3="3.28696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.06233"
                        y3="3.72656"
                        z3="4.36398"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.7487"
                        y3="4.59104"
                        z3="2.93264"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.70073"
                        y3="2.35338"
                        z3="-2.3400"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.95003"
                        y3="3.31926"
                        z3="-3.48071"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.01854"
                        y3="3.34652"
                        z3="-3.73215"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58423"
                        y3="4.32217"
                        z3="-3.22573"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.39859"
                        y3="2.96149"
                        z3="-4.36561"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.7209"
                        y3="-2.57244"
                        z3="-1.97118"/>
                  <atom elementType="C"
                        id="a46"
                        x3="1.03913"
                        y3="-3.75049"
                        z3="-2.8688"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.1195"
                        y3="-4.28816"
                        z3="-3.13519"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.69123"
                        y3="-4.44352"
                        z3="-2.3124"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.57125"
                        y3="-3.41806"
                        z3="-3.76926"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.63812"
                        y3="-2.39487"
                        z3="2.80445"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.92461"
                        y3="-3.50495"
                        z3="3.79506"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.14279"
                        y3="-4.27534"
                        z3="3.69295"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.8918"
                        y3="-3.97521"
                        z3="3.57122"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.90802"
                        y3="-3.12208"
                        z3="4.82343"/>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.67744"
                        y3="1.62411"
                        z3="-0.63938"/>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.64993"
                        y3="-1.5930"
                        z3="-0.40232"/>
                  <atom elementType="N"
                        id="a57"
                        x3="3.21157"
                        y3="0.03536"
                        z3="-0.54522"/>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.23304"
                        y3="0.13917"
                        z3="1.15916"/>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.53428"
                        y3="-0.04352"
                        z3="-1.19183"/>
                  <atom elementType="O"
                        id="a60"
                        x3="0.99362"
                        y3="1.33929"
                        z3="0.36315"/>
                  <atom elementType="O"
                        id="a61"
                        x3="1.03739"
                        y3="-1.18668"
                        z3="0.55532"/>
                  <atom elementType="O"
                        id="a62"
                        x3="-1.02599"
                        y3="2.86149"
                        z3="1.25742"/>
                  <atom elementType="O"
                        id="a63"
                        x3="-0.01853"
                        y3="1.83791"
                        z3="3.0347"/>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.26792"
                        y3="2.63501"
                        z3="-1.56777"/>
                  <atom elementType="O"
                        id="a65"
                        x3="1.46604"
                        y3="1.34099"
                        z3="-2.28847"/>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.25616"
                        y3="-2.73005"
                        z3="-1.17321"/>
                  <atom elementType="O"
                        id="a67"
                        x3="1.47448"
                        y3="-1.55701"
                        z3="-2.08314"/>
                  <atom elementType="O"
                        id="a68"
                        x3="-0.02158"
                        y3="-1.37668"
                        z3="3.25125"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.55007"
                        y3="0.21026"
                        z3="2.70364"/>
                  <atom elementType="O"
                        id="a70"
                        x3="-1.01814"
                        y3="-2.60222"
                        z3="1.60804"/>
                  <atom elementType="C"
                        id="a71"
                        x3="3.1504"
                        y3="-1.04733"
                        z3="3.06898"/>
                  <atom elementType="H"
                        id="a72"
                        x3="3.14777"
                        y3="-1.73346"
                        z3="2.20983"/>
                  <atom elementType="H"
                        id="a73"
                        x3="4.17559"
                        y3="-0.87637"
                        z3="3.4287"/>
                  <atom elementType="H"
                        id="a74"
                        x3="2.52786"
                        y3="-1.46175"
                        z3="3.8695"/>
                  <atom elementType="H"
                        id="a75"
                        x3="3.12223"
                        y3="0.68318"
                        z3="2.07414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C24H31Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">816.1387000000004</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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="3">/cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/bastiabs/ru_ch4_2_re_for_opt/Gau-20090.inp" -scrdir="/cluster/work/users/bastiabs/ru_ch4_2_re_for_opt/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c11-44-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ru_ch4_2_re_for_opt.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=3,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2101,71=1,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=5,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=5,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">-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 /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51 69 69 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 3 58 60 61 63 68 69 4 55 58 59 60 62 64 4 56 58 59 61 66 70 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 70 52 53 54 71 75 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="90">2.7827 2.7377 1.943 2.009 1.9781 2.0947 2.106 2.1446 2.6991 1.9359 1.8779 1.8653 1.8807 1.9781 1.9509 2.693 1.925 1.8894 1.8614 1.9068 1.9443 1.9687 1.9398 1.8627 1.8762 1.887 1.9477 1.9527 1.09 1.3937 1.3436 1.091 1.3982 1.0921 1.3982 1.091 1.3935 1.0899 1.3436 1.0897 1.3934 1.3435 1.091 1.3982 1.0921 1.3981 1.0909 1.3935 1.0899 1.3433 1.091 1.3947 1.3466 1.091 1.3998 1.092 1.3982 1.091 1.3949 1.0902 1.3436 1.5153 1.2677 1.2779 1.1024 1.0981 1.0975 1.5154 1.2704 1.2701 1.098 1.0976 1.1023 1.5149 1.2713 1.2695 1.0981 1.1023 1.0975 1.5151 1.2714 1.2723 1.1024 1.0985 1.0975 1.4406 0.9733 1.0995 1.0998 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">2 2 2 2 2 3 3 3 3 58 58 58 58 60 60 60 61 61 63 63 68 1 1 1 1 1 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 1 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 2 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 2 2 1 1 2 1 2 4 3 4 1 1 1 71 3 69 69 69 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 58 59 60 61 62 63 64 65 66 67 68 69 69 69 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">3 61 63 68 69 60 63 68 69 60 61 63 68 61 63 69 68 69 68 69 69 4 55 59 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 4 56 59 66 70 56 58 66 70 58 59 66 70 59 61 70 61 66 66 70 70 3 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 70 70 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 3 3 4 4 35 35 40 40 45 45 50 71 75 75 50 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="195">61.5127 85.9458 83.0749 131.8324 135.5844 85.1475 131.6183 83.2696 135.9399 84.2703 86.9353 87.9965 89.521 78.9032 89.9083 93.592 90.5302 92.3148 100.1666 92.358 92.5191 64.5312 135.4336 88.4228 82.715 133.4927 136.4727 89.3655 132.0476 83.7163 91.9864 93.5921 91.4637 91.0304 82.1505 89.7443 90.1867 87.127 90.7989 88.0408 87.3102 96.6112 65.2272 135.59 89.8692 133.3304 83.6162 135.7183 89.3079 83.7354 133.1445 91.3461 92.6369 91.0064 91.0688 81.9439 90.5711 92.4451 87.8105 90.3968 87.117 88.6683 95.0688 63.1488 135.0481 90.1809 83.8884 132.3574 135.6833 89.0262 132.5372 84.0434 91.2749 90.8465 91.7774 92.5926 87.335 88.3628 88.8771 88.7213 84.6391 89.5351 89.3452 96.2962 122.8699 115.4155 121.713 119.7054 118.8996 121.3936 120.5684 118.8558 120.5747 121.3993 118.8866 119.7117 122.8043 121.7349 115.4599 122.8744 115.5333 121.591 119.6768 118.9103 121.4111 120.5528 118.8871 120.5585 121.4083 118.9102 119.6787 123.0091 121.5958 115.39 123.1966 115.1652 121.6262 119.7176 118.922 121.3604 120.5422 118.8638 120.5939 121.3711 118.9188 119.7066 122.8325 121.7347 115.4322 116.47 115.8126 127.7067 108.3626 110.4358 110.6592 108.0318 108.4391 110.8177 116.213 116.0695 127.6946 110.3826 110.6538 108.3675 110.7837 108.1212 108.4418 115.9106 116.4289 127.6433 110.4014 108.3069 110.6384 108.0619 110.8137 108.5262 116.6584 116.035 127.2869 108.503 110.2981 110.7436 107.8421 108.6565 110.7079 120.0302 120.0658 119.9028 120.1652 119.7379 120.0969 119.2469 120.729 119.9311 97.0834 98.5059 97.7194 98.4328 126.3945 119.8829 122.2758 122.2478 122.5985 121.8073 119.5726 117.2511 108.9785 110.0728 126.0068 110.218 109.6143 106.1848 110.7805 109.4852 110.4571</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="195">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">58 60 61 55 58 59 56 58 59 57 60 61 58 60 61 55 58 59 56 58 59 57 60 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">69 68 63 60 64 62 61 66 70 59 67 65 69 68 63 60 64 62 61 66 70 59 67 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">60 3 2 58 4 1 58 4 1 60 3 2 60 3 2 58 4 1 58 4 1 60 3 2</array>
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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </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">75</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= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=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>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 71253 NPrTT= 275659 LenC2= 59727 LenP2D= 144934.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 839 RedAO= T EigKep= 4.11D-04 NBF= 839</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 839</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 450</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="219">0.00255 0.00299 0.00563 0.00564 0.00568 0.00671 0.01137 0.01258 0.01556 0.01927 0.02031 0.02036 0.02102 0.02113 0.02113 0.02116 0.02127 0.02128 0.02129 0.02136 0.02142 0.02143 0.02148 0.02155 0.02174 0.02206 0.02219 0.02220 0.02261 0.02284 0.02291 0.02294 0.02306 0.02308 0.02382 0.02397 0.02407 0.02581 0.02701 0.02745 0.02823 0.02878 0.02936 0.02947 0.02972 0.03076 0.03100 0.03187 0.03191 0.03382 0.03625 0.03958 0.04221 0.04358 0.04556 0.04874 0.04936 0.05343 0.05602 0.05877 0.06108 0.06775 0.07145 0.07154 0.07155 0.07190 0.07526 0.07551 0.07553 0.07569 0.07759 0.07951 0.08125 0.08293 0.08367 0.09014 0.10289 0.10352 0.11280 0.11743 0.12178 0.12536 0.12562 0.13243 0.13505 0.14340 0.14398 0.15300 0.15365 0.15837 0.15868 0.15970 0.15996 0.15998 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16033 0.16091 0.16107 0.16133 0.16295 0.16359 0.16401 0.16511 0.16654 0.16714 0.16776 0.16923 0.17069 0.17278 0.17658 0.17937 0.18223 0.20200 0.21993 0.21999 0.22000 0.22000 0.22001 0.22024 0.22335 0.22448 0.23394 0.23500 0.23507 0.23544 0.23584 0.24529 0.24932 0.24994 0.24995 0.24997 0.25005 0.25031 0.25911 0.30818 0.30832 0.30856 0.31889 0.33424 0.33426 0.33427 0.33431 0.33743 0.33820 0.33856 0.33894 0.33899 0.33900 0.33954 0.33959 0.33964 0.34005 0.34196 0.34568 0.34574 0.34608 0.34692 0.34696 0.34697 0.34699 0.34703 0.34704 0.34763 0.34794 0.34814 0.34826 0.34848 0.34977 0.39603 0.42277 0.42435 0.42454 0.43234 0.43303 0.43478 0.45959 0.46102 0.46112 0.46510 0.46707 0.46780 0.52752 0.53745 0.54039 0.55162 0.55421 0.55661 0.55710 0.57737 0.60746 0.61098 0.63130 0.73449 0.74077 0.74525 0.74584</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.57616876e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="663">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="663">5.25800 5.17522 3.67315 3.79529 3.73962 3.95611 3.97819 4.05560 5.09947 3.65756 3.54858 3.52516 3.55343 3.73714 3.68643 5.08794 3.63741 3.56988 3.51784 3.60243 3.67436 3.71971 3.66493 3.51928 3.54572 3.56617 3.67968 3.68921 2.05993 2.63371 2.53884 2.06178 2.64226 2.06393 2.64215 2.06177 2.63342 2.05967 2.53881 2.05923 2.63327 2.53861 2.06166 2.64226 2.06388 2.64198 2.06165 2.63340 2.05964 2.53827 2.06167 2.63580 2.54469 2.06184 2.64534 2.06369 2.64221 2.06176 2.63611 2.06017 2.53886 2.86372 2.39543 2.41451 2.08315 2.07517 2.07407 2.86389 2.40041 2.40008 2.07502 2.07411 2.08311 2.86300 2.40203 2.39886 2.07511 2.08308 2.07396 2.86343 2.40252 2.40401 2.08315 2.07587 2.07390 2.72172 1.83916 2.07792 2.07869 2.07022 1.07337 1.49961 1.45053 2.30200 2.36607 1.48562 2.29929 1.45334 2.37088 1.47072 1.51637 1.53843 1.56347 1.37683 1.56808 1.63304 1.57856 1.60994 1.75143 1.61143 1.61383 1.12671 2.36363 1.54403 1.44330 2.33034 2.38196 1.55988 2.30506 1.46117 1.60500 1.63347 1.59589 1.58844 1.43389 1.56649 1.57413 1.52096 1.58413 1.53673 1.52454 1.68671 1.13860 2.36636 1.56869 2.32772 1.45909 2.36857 1.55897 1.46152 2.32417 1.59408 1.61660 1.58785 1.58929 1.43041 1.58093 1.61272 1.53291 1.57727 1.52105 1.54763 1.66031 1.10231 2.35610 1.57388 1.46446 2.31132 2.36755 1.55378 2.31437 1.46720 1.59204 1.58497 1.60121 1.61574 1.52462 1.54250 1.55205 1.54941 1.47686 1.56233 1.55898 1.68194 2.14503 2.01402 2.12410 2.08924 2.07522 2.11871 2.10432 2.07443 2.10442 2.11880 2.07495 2.08939 2.14387 2.12454 2.01476 2.14508 2.01604 2.12204 2.08876 2.07539 2.11901 2.10405 2.07497 2.10414 2.11895 2.07537 2.08882 2.14741 2.12214 2.01354 2.15069 2.00973 2.12254 2.08941 2.07564 2.11814 2.10386 2.07454 2.10479 2.11828 2.07556 2.08928 2.14443 2.12451 2.01422 2.03244 2.02092 2.22963 1.89107 1.92724 1.93124 1.88556 1.89261 1.93465 2.02809 2.02541 2.22929 1.92629 1.93105 1.89146 1.93387 1.88682 1.89296 2.02277 2.03166 2.22846 1.92658 1.89036 1.93094 1.88567 1.93438 1.89450 2.03560 2.02496 2.22227 1.89358 1.92493 1.93269 1.88202 1.89661 1.93263 2.09456 2.09560 2.09299 2.09717 2.08970 2.09631 2.08116 2.10682 2.09352 1.69443 1.71886 1.70628 1.71789 2.20592 2.09183 2.13379 2.13319 2.13925 2.12552 2.08693 2.04233 1.89826 1.92125 2.19915 1.92387 1.91343 1.85309 1.93379 1.91040 1.92767 3.10376 2.93896 2.95014 3.17149 3.02105 2.98734 3.17501 3.02049 3.02778 3.11666 3.02099 3.03834 3.14988 3.08392 3.22315 3.15045 3.08952 3.17366 3.13832 3.20838 3.11689 3.15346 3.17035 3.10120 -1.16955 1.12367 -0.50926 2.60027 -2.07304 -0.49395 1.79927 0.16634 -3.00732 -1.39744 2.56609 -1.42388 -3.05681 0.05272 1.66260 -2.01120 0.28202 -1.35092 1.75861 -2.91469 1.06016 -2.92981 1.72044 -1.45321 0.15667 1.16183 -1.12388 0.51023 2.08794 -2.60667 0.51102 -1.77469 -0.14059 1.43713 3.02571 2.00191 -0.28380 1.35030 2.92801 -1.76659 -2.57290 1.42458 3.05868 -1.64679 -0.05821 -1.06147 2.93601 -1.71308 -0.13536 1.45321 -0.69861 -1.46293 0.07186 -3.00147 1.67038 0.66731 1.40783 -0.07157 2.97087 -1.69815 -0.07419 -0.79395 -0.81061 0.66015 -2.36804 2.29313 0.79271 0.07200 0.82693 -0.68937 2.36349 -2.29969 -2.43046 -0.24067 -0.78762 1.40217 -2.30022 -0.11043 -0.92143 1.26836 2.41236 -1.68104 0.65883 2.84861 1.17389 -1.07504 0.51888 -2.58232 2.07648 -1.09735 2.93691 -1.75236 1.42962 -0.19476 0.51162 -1.73731 -0.14340 3.03859 1.41420 2.07705 -0.17188 1.42204 -1.67916 2.97964 -2.57791 1.45635 3.05027 -0.05094 -1.67532 0.67684 -2.47280 2.42838 -0.72126 0.83742 -2.31222 2.27313 -0.87651 -0.73757 2.39597 -2.42479 0.70876 -0.67819 1.70391 0.07454 -1.44654 -2.98325 0.69097 -1.67263 -0.07589 1.49742 3.02124 -0.05272 -0.84923 2.31496 0.70987 -0.85651 -2.37674 0.85563 0.06103 -2.32464 -0.69093 0.82936 2.36042 -1.19936 1.03497 -0.54881 -2.09244 2.56402 1.08375 -2.96510 1.73430 0.19066 -1.43605 -0.50827 1.72606 0.14228 -1.40135 -3.02807 2.56653 -1.48232 -3.06610 1.67345 0.04673 -2.12547 0.10887 -1.47491 -3.01855 1.63792 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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000002 0.001614 0.000212</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.603433e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="353">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 69 69 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="353">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 60 60 60 60 60 61 61 61 61 61 63 63 63 63 63 63 68 68 68 68 68 68 69 69 69 69 69 69 69 69 69 69 69 69 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 58 58 58 58 58 59 59 59 59 59 62 62 62 62 62 62 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 58 58 58 58 58 59 59 59 59 59 66 66 66 66 66 66 70 70 70 70 70 70 57 57 57 57 57 57 57 57 57 57 57 57 60 60 60 60 60 61 61 61 61 61 65 65 65 65 65 65 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 70 70 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="353">4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 4 4 4 4 4 4 4 4 4 35 35 35 35 35 35 50 50 50 50 50 50 71 75 71 75 71 75 71 75 71 75 71 75 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 3 3 3 3 3 3 3 3 3 3 35 35 35 35 35 35 40 40 40 40 40 40 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 2 2 2 2 2 2 2 2 2 2 45 45 45 45 45 45 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 1 1 1 1 1 1 1 1 1 1 40 40 40 40 40 40 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3 72 73 74 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="353">-67.0102 64.3817 -29.1786 148.9844 -118.7763 -28.3012 103.0908 9.5305 -172.3066 -80.0673 147.0259 -81.5821 -175.1424 3.0205 95.2598 -115.2335 16.1585 -77.4018 100.7612 -166.9995 60.7425 -167.8655 98.5742 -83.2629 8.9765 66.5682 -64.3934 29.2338 119.6302 -149.3511 29.2795 -101.6821 -8.055 82.3414 173.3602 114.7009 -16.2607 77.3665 167.7629 -101.2184 -147.4161 81.6224 175.2495 -94.3541 -3.3353 -60.8177 168.2207 -98.1521 -7.7557 83.263 -40.0275 -83.8195 4.1175 -171.9714 95.7058 38.234 80.6629 -4.1007 170.2182 -97.2966 -4.2508 -45.4902 -46.4444 37.8238 -135.6786 131.3869 45.4191 4.1255 47.3798 -39.4981 135.418 -131.7623 -139.2548 -13.7894 -45.1272 80.3383 -131.7928 -6.3273 -52.7939 72.6715 138.218 -96.3165 37.7481 163.2136 67.2591 -61.595 29.7297 -147.9562 118.9735 -62.8733 168.2727 -100.4026 81.9115 -11.1589 29.3134 -99.5406 -8.216 174.0981 81.0278 119.0063 -9.8478 81.4769 -96.209 170.7207 -147.7032 83.4427 174.7674 -2.9185 -95.9888 38.7801 -141.6809 139.1357 -41.3253 47.9807 -132.4802 130.2407 -50.2202 -42.2599 137.2792 -138.9301 40.609 -38.8573 97.6269 4.2706 -82.8808 -170.9279 39.5894 -95.8347 -4.3484 85.7961 173.1043 -3.0208 -48.6573 132.6373 40.6724 -49.0743 -136.1771 49.0239 3.4967 -133.1923 -39.5872 47.5186 135.2422 -68.7183 59.2996 -31.4444 -119.8881 146.9078 62.0941 -169.888 99.368 10.9243 -82.2799 -29.1219 98.896 8.152 -80.2917 -173.4958 147.0516 -84.9305 -175.6745 95.8818 2.6777 -121.7802 6.2377 -84.5063 -172.95 93.8459 -40.704 139.4409 -141.602 38.5429 -51.2046 128.9403 -133.2118 46.933 136.3718 -43.4833 41.2234 -138.6317 38.9625 -96.7438 -4.2816 83.4438 172.1395 -40.3341 95.302 4.3245 -86.5693 -173.7026 -49.1686 -2.27 133.6467 41.0158 -46.7922 -135.2016 3.9533 50.8683 -131.8365 -40.4567 50.069 137.0869 -32.8061 143.6155 -129.0845 47.3371 -39.234 137.1876 -123.8675 52.5541 50.3173 -133.2611 146.7739 -36.8045 40.6858 -94.9569 84.3632 -4.2558 173.3101 -39.5314 95.4727 -83.1681 4.3265 -171.9614 3.2885 47.6369 -131.7951 46.7709 -40.592 135.4179 -48.7043 -3.9448 131.6981 -47.4768 40.9157 -136.2587 0.3186 -179.2802 179.8595 0.2608 -1.7987 178.6615 178.6279 -0.9119 179.9338 0.2955 0.3421 -179.2962 179.2516 -0.2087 -0.3867 -179.847 179.2088 -0.4424 -0.2607 -179.912 -178.5349 1.0045 1.7896 -178.671 -0.3224 179.2159 -179.893 -0.3547 1.587 -178.5585 -178.8125 1.042 -179.8679 -0.3066 -0.3379 179.2234 -179.1241 0.2882 0.4372 179.8495 -178.7447 0.3933 0.6779 179.8159 178.7935 -1.0617 -2.0063 178.1385 -0.8669 179.1129 -179.5064 0.4734 -2.5978 -179.0472 176.145 -0.3044 179.9517 -0.0986 -0.0688 179.8808 -179.7361 -0.4181 0.2135 179.5314 -179.07 0.6068 0.2595 179.9363 -176.6416 -0.2453 3.0579 179.4542 -93.7414 148.1232 25.0182 85.1539 -32.9815 -156.0864 179.2548 0.5127 -174.988 3.7612 149.0874 26.0843 -92.707 -32.5119 -155.5149 85.6938 175.9144 -2.2689 -179.9763 -1.7906 33.422 -84.6749 156.4685 -147.9661 93.9369 -24.9196 178.374 -0.055 -174.6657 3.7564 -97.0898 145.0103 22.087 81.4075 -36.4924 -159.4156 175.4682 -2.8336 179.7991 -1.8902 56.1218 178.3456 -62.3368 -68.6837 53.5402</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="353">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </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">-0.1104476230</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</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="Ru"
                                 id="a1"
                                 x3="0.552507"
                                 y3="0.155461"
                                 z3="1.925211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.82115"
                                 y3="1.453715"
                                 z3="-0.117045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.804564"
                                 y3="-1.361625"
                                 z3="0.094398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.304915"
                                 y3="-0.013916"
                                 z3="-0.898604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.630622"
                                 y3="1.754488"
                                 z3="0.298527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.279151"
                                 y3="1.725435"
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                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a63" order="S"/>
                           <bond atomRefs2="a35 a62" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a64" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a66" order="S"/>
                           <bond atomRefs2="a45 a67" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a70" order="S"/>
                           <bond atomRefs2="a50 a68" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a75" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C24H31Co3N3O13Ru"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">816.1387000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0972215 0.0659057 0.0644823</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5522 -1.2685 -2.7186</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3778</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9230 21.2464 -2.7747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">67.9065 -34.8735 -33.0330 -1.9230 21.2464 -2.7747</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">147.9579 -20.9572 -130.3374 103.9677 -10.7424 -17.7031 2.4932 -19.9312 -16.5819 -9.1168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9708.9667 -6695.8973 -6268.2762 74.5631 53.7294 47.1661 172.0284 -303.9306 -6.6283 -3040.1085 -2998.3651 -1908.2319 24.1314 -196.4822 -8.9878</array>
                  </list>
               </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>
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                                 id="a1"
                                 x3="0.552226"
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                                 z3="1.925182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.821582"
                                 y3="1.4535"
                                 z3="-0.117542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.804761"
                                 y3="-1.361606"
                                 z3="0.093951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.303845"
                                 y3="-0.013926"
                                 z3="-0.899366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.630103"
                                 y3="1.754475"
                                 z3="0.299387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.27764"
                                 y3="1.724479"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.973837"
                                 y3="1.907804"
                                 z3="-0.037174">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-5.720649"
                                 y3="2.008909"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.33505"
                                 y3="1.919873"
                                 z3="-1.387883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.380221"
                                 y3="2.037285"
                                 z3="-1.682322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.33615"
                                 y3="1.771378"
                                 z3="-2.354847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.57281"
                                 y3="1.762614"
                                 z3="-3.419873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.014415"
                                 y3="1.620858"
                                 z3="-1.939716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.187422"
                                 y3="1.487971"
                                 z3="-2.637116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.602658"
                                 y3="-1.640555"
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                           </atom>
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                                 x3="-3.253641"
                                 y3="-1.513294"
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                           </atom>
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                                 id="a17"
                                 x3="-4.944313"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.692632"
                                 y3="-1.863153"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-5.301641"
                                 y3="-1.969373"
                                 z3="-1.125946">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.345519"
                                 y3="-2.118048"
                                 z3="-1.410598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.301439"
                                 y3="-1.904346"
                                 z3="-2.10062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.535785"
                                 y3="-1.992493"
                                 z3="-3.162482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-2.981143"
                                 y3="-1.710493"
                                 z3="-1.699146">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-2.152101"
                                 y3="-1.629657"
                                 z3="-2.402043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.809618"
                                 y3="1.223964"
                                 z3="-0.338335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.159027"
                                 y3="2.094556"
                                 z3="-0.433485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.160175"
                                 y3="1.312335"
                                 z3="-0.001193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.612737"
                                 y3="2.290801"
                                 z3="0.166868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.907595"
                                 y3="0.134393"
                                 z3="0.114604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.967088"
                                 y3="0.1729"
                                 z3="0.376492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.274082"
                                 y3="-1.091699"
                                 z3="-0.109712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.81631"
                                 y3="-2.034774"
                                 z3="-0.026302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.917021"
                                 y3="-1.10075"
                                 z3="-0.43259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="3.356197"
                                 y3="-2.019441"
                                 z3="-0.605827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.62993"
                                 y3="2.801632"
                                 z3="2.458903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.891021"
                                 y3="4.023161"
                                 z3="3.316916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.001445"
                                 y3="4.669262"
                                 z3="3.281614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.056736"
                                 y3="3.729117"
                                 z3="4.361893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.746706"
                                 y3="4.591748"
                                 z3="2.930744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.700369"
                                 y3="2.353139"
                                 z3="-2.339793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.950691"
                                 y3="3.319691"
                                 z3="-3.479915">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.019701"
                                 y3="3.348049"
                                 z3="-3.729187">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.583104"
                                 y3="4.322017"
                                 z3="-3.225187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.401654"
                                 y3="2.961367"
                                 z3="-4.366089">
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                           </atom>
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                                 id="a45"
                                 x3="0.720988"
                                 y3="-2.572332"
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                           </atom>
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                                 id="a46"
                                 x3="1.039883"
                                 y3="-3.750649"
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                                 x3="-1.888023"
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                                 x3="-0.90352"
                                 y3="-3.12168"
                                 z3="4.822803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a55"
                                 x3="-2.67768"
                                 y3="1.623813"
                                 z3="-0.639121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a56"
                                 x3="-2.64993"
                                 y3="-1.593284"
                                 z3="-0.402714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a57"
                                 x3="3.209854"
                                 y3="0.036082"
                                 z3="-0.544552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a58"
                                 x3="-1.233813"
                                 y3="0.138894"
                                 z3="1.15843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a59"
                                 x3="-0.534979"
                                 y3="-0.043681"
                                 z3="-1.19279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a60"
                                 x3="0.992836"
                                 y3="1.339167"
                                 z3="0.362762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a61"
                                 x3="1.036664"
                                 y3="-1.186447"
                                 z3="0.55497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a62"
                                 x3="-1.026807"
                                 y3="2.860932"
                                 z3="1.256488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a63"
                                 x3="-0.013739"
                                 y3="1.840619"
                                 z3="3.032741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a64"
                                 x3="-0.269472"
                                 y3="2.634068"
                                 z3="-1.569074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a65"
                                 x3="1.466502"
                                 y3="1.341498"
                                 z3="-2.287878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a66"
                                 x3="-0.256983"
                                 y3="-2.729818"
                                 z3="-1.174349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a67"
                                 x3="1.475312"
                                 y3="-1.55744"
                                 z3="-2.082343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a68"
                                 x3="-0.018099"
                                 y3="-1.376624"
                                 z3="3.250122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a69"
                                 x3="2.552398"
                                 y3="0.210094"
                                 z3="2.701279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a70"
                                 x3="-1.018775"
                                 y3="-2.600893"
                                 z3="1.608189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="3.147151"
                                 y3="-1.05038"
                                 z3="3.064397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="3.133919"
                                 y3="-1.738193"
                                 z3="2.206593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="4.175959"
                                 y3="-0.885618"
                                 z3="3.417091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="2.527377"
                                 y3="-1.459501"
                                 z3="3.869786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="3.12231"
                                 y3="0.677772"
                                 z3="2.065926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a69" order="S"/>
                           <bond atomRefs2="a1 a68" order="S"/>
                           <bond atomRefs2="a1 a63" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a1 a61" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a2 a62" order="S"/>
                           <bond atomRefs2="a2 a64" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a2 a60" order="S"/>
                           <bond atomRefs2="a2 a58" order="S"/>
                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a70" order="S"/>
                           <bond atomRefs2="a3 a66" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a3 a61" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a67" order="S"/>
                           <bond atomRefs2="a4 a65" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a4 a61" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a56" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a63" order="S"/>
                           <bond atomRefs2="a35 a62" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a64" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a66" order="S"/>
                           <bond atomRefs2="a45 a67" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a70" order="S"/>
                           <bond atomRefs2="a50 a68" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a75" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C24H31Co3N3O13Ru"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">816.1387000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0972446 0.0659351 0.0644961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 861 854 856 861 861 MxSgAt= 75 MxSgA2= 75.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 71253 NPrTT= 275659 LenC2= 59726 LenP2D= 144950.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 839 RedAO= T EigKep= 4.12D-04 NBF= 839</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 839</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 861 854 855 861 861 MxSgAt= 75 MxSgA2= 75.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00000 0.00188 0.04389 0.01422 0.00002 0.00001 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00000 0.00012 0.00004 0.00034 0.00001 -0.00011 0.00001 0.00007 0.00001 -0.00042 0.00000 0.00024 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00010 0.00000 0.00234 -0.00146 0.00044 0.00006 0.00002 0.00010 -0.00019 -0.00001 0.00002 0.00000 -0.00036 -0.00012 -0.00000 -0.00001 0.00007 0.00044 -0.00059 0.00010 -0.00003 -0.00004 0.00150 0.00828 -0.00185 0.01982 0.00087 0.00191 0.02132 0.00441 0.00102 -0.00215 0.00079 0.00262 0.00107 0.00075 0.01326 0.00170 -0.00020 0.00032 -0.00017 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00038 1.99375 46.43038 15.04290 0.02049 0.05598 0.13875 -0.02662 -0.06255 0.01377 0.05277 0.01309 -0.02987 -0.01500 0.13098 0.17142 0.38487 0.05914 -0.12897 0.04205 0.07707 0.03841 -0.46780 0.01944 0.26589 0.02319 0.00851 0.00010 0.00289 0.02078 -0.11263 -0.03553 -0.11583 0.00388 2.63493 -1.64344 1.94794 0.26479 0.08292 0.11203 -0.21049 -0.05097 0.08481 0.00624 -0.40306 -0.13168 -0.00150 -0.05750 0.31712 0.49132 -0.66088 0.45453 -0.12100 -0.19177 0.48480 2.67413 -0.59686 -12.01474 -0.52494 -1.15616 -12.92649 -2.67627 -0.61935 1.30212 -0.47988 -1.58898 -0.64982 -0.45758 -8.04052 -1.02897 -0.22986 1.42966 -0.77849 0.44905 2.40427</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00014 0.71142 16.56751 5.36768 0.00731 0.01998 0.04951 -0.00950 -0.02232 0.00491 0.01883 0.00467 -0.01066 -0.00535 0.04674 0.06117 0.13733 0.02110 -0.04602 0.01501 0.02750 0.01371 -0.16692 0.00693 0.09488 0.00828 0.00304 0.00004 0.00103 0.00742 -0.04019 -0.01268 -0.04133 0.00138 0.94021 -0.58642 0.69507 0.09448 0.02959 0.03998 -0.07511 -0.01819 0.03026 0.00223 -0.14382 -0.04699 -0.00053 -0.02052 0.11316 0.17532 -0.23582 0.16219 -0.04317 -0.06843 0.17299 0.95420 -0.21298 -4.28716 -0.18731 -0.41255 -4.61249 -0.95496 -0.22100 0.46463 -0.17123 -0.56699 -0.23187 -0.16328 -2.86906 -0.36716 -0.08202 0.51014 -0.27779 0.16023 0.85790</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00013 0.66504 15.48751 5.01777 0.00684 0.01867 0.04628 -0.00888 -0.02086 0.00459 0.01760 0.00437 -0.00996 -0.00500 0.04369 0.05718 0.12838 0.01973 -0.04302 0.01403 0.02571 0.01281 -0.15604 0.00648 0.08869 0.00774 0.00284 0.00003 0.00097 0.00693 -0.03757 -0.01185 -0.03864 0.00129 0.87892 -0.54819 0.64976 0.08832 0.02766 0.03737 -0.07021 -0.01700 0.02829 0.00208 -0.13445 -0.04392 -0.00050 -0.01918 0.10578 0.16389 -0.22045 0.15162 -0.04036 -0.06397 0.16171 0.89199 -0.19909 -4.00769 -0.17510 -0.38565 -4.31181 -0.89271 -0.20659 0.43434 -0.16007 -0.53003 -0.21676 -0.15263 -2.68203 -0.34323 -0.07667 0.47688 -0.25968 0.14979 0.80198</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.158948 -0.000544 -0.208205 -0.008480 0.001977 0.003149 0.001020 0.000888 0.000574 0.000359 0.000215 0.000107 0.000126 -0.000322 0.002645 0.003097 0.001234 0.000922 0.000902 0.000374 0.000273 0.000144 0.000540 -0.000303 0.001706 0.000459 0.001544 0.000958 0.001428 0.000917 0.001399 0.000922 0.001852 0.000926 0.003553 -0.000835 -0.001284 -0.001025 -0.000552 -0.001637 -0.000532 -0.000410 -0.000488 -0.000446 -0.002216 -0.000654 -0.000542 -0.000517 -0.000456 -0.000402 -0.000878 -0.001165 -0.000437 -0.001023 0.002086 0.007503 -0.000321 -0.100101 0.013950 0.023802 0.209414 0.025438 0.036634 -0.000819 -0.000979 -0.008411 -0.000071 0.006940 -0.015432 0.008269 0.003865 0.003376 0.002778 0.000024 0.013106</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.104392 0.040363 0.187234 0.007870 -0.001010 -0.000968 -0.000416 -0.000396 -0.000496 -0.000244 -0.000248 -0.000294 -0.000783 -0.000641 -0.001755 -0.001020 -0.000405 -0.000405 -0.000976 -0.000244 -0.000184 -0.000302 -0.001327 -0.000836 -0.001515 -0.000473 -0.000863 -0.000416 -0.000730 -0.000494 -0.000796 -0.000438 -0.001623 -0.000729 0.006131 0.002075 0.002333 0.001142 0.001568 0.000081 -0.000081 -0.000122 0.000101 -0.000188 -0.000030 0.000021 0.000160 0.000370 -0.000107 0.004573 0.001601 0.001745 0.001084 0.000697 -0.001550 -0.003350 -0.002009 -0.014084 -0.042355 0.024192 -0.079014 0.001988 -0.014348 0.000912 -0.001580 0.014216 -0.003068 -0.007189 -0.010024 -0.000682 -0.000533 0.000022 -0.001638 -0.000650 -0.006013</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.054556 -0.039819 0.020971 0.000610 -0.000967 -0.002181 -0.000605 -0.000491 -0.000078 -0.000115 0.000033 0.000186 0.000657 0.000963 -0.000891 -0.002077 -0.000829 -0.000517 0.000074 -0.000129 -0.000089 0.000158 0.000787 0.001139 -0.000191 0.000014 -0.000681 -0.000542 -0.000698 -0.000424 -0.000603 -0.000484 -0.000229 -0.000196 -0.009684 -0.001240 -0.001049 -0.000117 -0.001017 0.001556 0.000613 0.000532 0.000387 0.000633 0.002245 0.000633 0.000382 0.000147 0.000563 -0.004172 -0.000723 -0.000580 -0.000646 0.000326 -0.000536 -0.004154 0.002331 0.114185 0.028404 -0.047993 -0.130400 -0.027425 -0.022286 -0.000094 0.002559 -0.005805 0.003139 0.000249 0.025457 -0.007587 -0.003332 -0.003398 -0.001140 0.000626 -0.007093</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.017426 0.015424 0.186211 -0.039372 -0.001426 -0.002367 -0.000333 -0.000431 -0.000340 -0.000198 -0.000437 -0.000178 -0.000701 -0.000413 0.001820 0.002438 0.000372 0.000463 0.000472 0.000231 0.000463 0.000218 0.001076 0.000465 0.001368 0.002049 0.000707 0.000740 0.000035 0.000020 -0.000575 -0.000617 -0.000911 -0.001879 0.004746 -0.000936 -0.000376 -0.001130 -0.001321 0.000196 0.000069 0.000168 0.000024 0.000001 0.000152 -0.000106 0.000032 -0.000309 -0.000133 0.003655 0.000949 0.000461 0.001205 0.000823 -0.001186 0.003065 0.000299 -0.058704 0.015923 -0.044739 0.141438 0.032585 0.011690 -0.001447 -0.000349 -0.000965 -0.001462 -0.000789 -0.008535 -0.012798 -0.005041 -0.005598 -0.001591 -0.003401 0.005055</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.132397 0.040659 0.240471 0.042051 0.001407 0.000827 0.000624 0.000239 0.000548 0.000341 0.000740 0.000511 0.001307 0.001077 0.000586 0.000080 0.000578 0.000131 0.000528 0.000311 0.000792 0.000549 0.001482 0.001424 -0.002481 -0.002373 -0.001095 -0.000584 -0.000664 -0.000324 -0.001002 -0.000540 -0.002224 -0.002245 -0.004573 -0.000338 -0.000089 -0.000802 -0.000362 -0.000128 -0.000119 -0.000276 -0.000031 -0.000001 -0.000696 -0.000222 0.000039 -0.000266 -0.000236 0.000117 -0.000467 -0.000212 -0.000571 -0.000783 0.002917 0.004634 -0.003587 -0.129410 -0.037686 0.007844 0.043367 -0.010978 -0.013346 0.001772 -0.000258 0.001526 -0.002462 -0.018501 -0.005700 0.006370 0.004297 0.001684 0.002260 0.004080 0.000835</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.175832 -0.012388 0.022077 -0.011854 -0.000477 -0.000289 -0.000116 -0.000059 -0.000143 -0.000094 -0.000312 -0.000171 -0.000742 -0.000684 0.000500 0.000171 0.000108 0.000055 0.000240 0.000112 0.000338 0.000215 0.001180 0.000858 -0.000594 -0.001828 -0.000264 -0.000246 0.000006 0.000003 0.000275 0.000230 0.000689 0.001598 -0.001149 0.000900 0.001191 0.002000 0.000667 -0.001459 -0.000687 -0.000591 -0.000712 -0.000518 0.001996 0.001013 0.000832 0.000914 0.000666 -0.004903 -0.001380 -0.001319 -0.000931 -0.001896 -0.001089 0.001681 0.000023 0.117627 0.000499 0.028509 -0.016356 -0.014071 -0.003720 -0.001713 -0.001148 0.010331 0.003523 0.005524 0.032100 0.005401 -0.001967 -0.000867 -0.000627 -0.003644 0.000186</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">-0.2316 0.6979 -0.6777 0.5081 0.6808 0.5275 0.8295 -0.2222 -0.5123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2809 0.0448 0.2361</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.883 -1.099 -5.784</vector3>
                     <vector3 dictRef="g:coupling.g">2.456 -0.392 -2.064</vector3>
                     <vector3 dictRef="g:coupling.ten">2.296 -0.367 -1.929</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5338 0.1698 0.8284 0.7762 -0.2903 0.5596 0.3355 0.9418 0.0231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0686 0.023 0.0456</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.657 2.905 5.753</vector3>
                     <vector3 dictRef="g:coupling.g">-3.089 1.036 2.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.888 0.969 1.919</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8451 -0.2512 -0.472 0.248 -0.598 0.7622 0.4737 0.7611 0.4431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3978 0.0819 0.316</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.24 10.34 39.9</vector3>
                     <vector3 dictRef="g:coupling.g">-17.927 3.69 14.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.758 3.449 13.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7743 0.3885 -0.4995 0.0756 0.7269 0.6826 0.6283 -0.5663 0.5335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0554 -0.0074 0.0627</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.991 -0.929 7.92</vector3>
                     <vector3 dictRef="g:coupling.g">-2.494 -0.331 2.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.332 -0.31 2.642</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4804 0.718 -0.5036 -0.0733 0.6051 0.7927 0.874 -0.3439 0.3434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.196 0.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2305 -0.1999 0.9523 0.3634 0.8902 0.2748 0.9027 -0.4094 0.1325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -1.08 2.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.385 0.827</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.36 0.773</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3202 0.0078 0.9473 0.1929 0.9795 0.0572 0.9275 -0.2011 0.3152</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.065 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.023 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.058</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">-0.307 -0.6156 0.7258 0.1117 0.7341 0.6698 0.9451 -0.2867 0.1566</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.275 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.092 0.188</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">0.3039 0.9509 -0.0591 -0.4358 0.1939 0.8789 0.8472 -0.2414 0.4734</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.017 0.044</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">0.4329 0.8236 -0.3664 -0.2749 0.5077 0.8165 0.8585 -0.2528 0.4462</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7064 0.2693 -0.6545 0.0807 0.8881 0.4525 0.7031 -0.3725 0.6057</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.06 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.049</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">0.6985 0.5381 -0.4718 -0.2708 0.809 0.5218 0.6624 -0.2367 0.7108</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.184 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4295 0.9012 0.0591 -0.6727 0.2756 0.6867 0.6025 -0.3346 0.7246</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.124 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.093</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">0.8527 0.3969 -0.3396 -0.2236 0.8649 0.4493 0.4721 -0.3072 0.8263</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.475 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.169 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.158 0.326</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">-0.3119 0.9328 -0.1804 -0.2158 0.1154 0.9696 0.9253 0.3414 0.1653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.33 -0.129 0.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.046 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.043 0.153</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">-0.3253 0.7323 -0.5982 -0.269 0.5349 0.801 0.9065 0.4215 0.023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.197 -1.062 2.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.379 0.806</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.354 0.753</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">-0.2493 -0.0208 0.9682 -0.2017 0.979 -0.0309 0.9472 0.203 0.2483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.065 0.197</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.023 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.066</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">-0.2346 0.8714 -0.4309 -0.2062 0.3886 0.898 0.95 0.2995 0.0885</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 -0.279 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2007 0.9736 -0.1089 -0.4409 0.0095 0.8975 0.8748 0.2281 0.4274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.148 -0.025 0.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.009 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.008 0.057</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">-0.2416 0.9557 -0.168 -0.4432 0.0453 0.8953 0.8632 0.2907 0.4127</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.148 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.107</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">-0.6413 0.0723 0.7639 -0.2604 0.9159 -0.3054 0.7217 0.3948 0.5686</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.051</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">0.7339 -0.3171 -0.6006 0.0545 0.9089 -0.4134 0.677 0.2707 0.6844</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.206 0.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.074 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.2416 0.9318 -0.2709 0.7377 -0.005 -0.6752 0.6305 0.3629 0.6861</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.111 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.039 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.037 0.124</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">0.6205 0.5369 -0.5717 -0.6071 0.7903 0.0832 0.4965 0.2954 0.8162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.647 -0.589 1.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.21 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.196 0.412</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5442 0.6948 -0.4702 0.2473 0.6684 0.7014 0.8017 0.2655 -0.5356</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.293 -0.219 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.078 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.073 0.171</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">0.7525 -0.2581 0.6059 -0.1561 0.8238 0.5449 0.6398 0.5046 -0.5796</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.15 -1.105 2.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.41 -0.394 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.383 -0.368 0.752</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">0.4223 -0.2525 0.8706 -0.1171 0.9372 0.3287 0.8989 0.2407 -0.3661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.14 0.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.4693 -0.5171 0.7158 -0.1175 0.7668 0.631 0.8752 0.3803 -0.2991</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.39 0.789</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.139 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.13 0.263</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">0.2754 -0.0955 0.9566 0.0132 0.9953 0.0956 0.9612 0.0137 -0.2754</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.098 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.035 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.033 0.072</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">0.1838 -0.6137 0.7678 0.127 0.7894 0.6005 0.9747 0.0129 -0.2231</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.26 0.529</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2888 -0.3402 0.8949 0.3292 0.913 0.2408 0.899 -0.225 -0.3756</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0844 0.7718 -0.6303 0.4534 0.5335 0.714 0.8873 -0.3461 -0.3049</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.349 0.719</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</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">-0.0037 0.9232 -0.3842 0.57 0.3177 0.7578 0.8217 -0.2162 -0.5274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.216 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.072 0.158</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">-0.0457 0.7349 -0.6766 0.7195 0.4941 0.488 0.693 -0.4645 -0.5514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.112 -1.007 2.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.359 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.336 0.707</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">0.3035 -0.02 0.9526 0.7084 -0.6639 -0.2396 0.6373 0.7475 -0.1873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 7.0E-4 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.492 0.088 1.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.532 0.031 0.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 0.029 0.468</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">0.2366 -0.1789 0.955 0.931 0.3229 -0.1702 -0.2779 0.9294 0.243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.147 0.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.053 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.049 0.116</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">-0.2442 -0.3143 0.9174 0.9651 0.014 0.2617 -0.0951 0.9492 0.2999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.765 -0.701 1.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.25 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.255 -0.234 0.489</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">-0.1987 -0.6313 0.7496 0.9264 0.1287 0.354 -0.32 0.7648 0.5592</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.848 -0.794 1.642</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.283 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.283 -0.265 0.548</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">0.7007 0.1657 0.6939 -0.5737 -0.4473 0.6861 -0.4241 0.8789 0.2183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.652 -0.613 1.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.219 0.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.204 0.422</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9917 -0.1274 -0.0184 0.1179 0.8418 0.5267 -0.0516 -0.5245 0.8499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.108 0.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.039 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.036 0.11</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">0.9927 0.027 0.1178 -0.0844 0.8527 0.5155 -0.0865 -0.5217 0.8487</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9368 -0.3458 0.0529 0.2636 0.7972 0.5432 -0.23 -0.4949 0.838</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.25 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.089 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.083 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9929 0.0727 0.0937 -0.1156 0.7705 0.6269 -0.0266 -0.6333 0.7735</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.257 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.9985 -0.049 -0.0227 0.054 0.899 0.4346 -9.0E-4 -0.4352 0.9003</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.234 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.083 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9308 -0.2658 0.2511 0.3536 0.8291 -0.4331 -0.0931 0.4919 0.8656</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.135 0.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.048 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.045 0.155</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">-0.5151 0.652 -0.5563 0.8493 0.476 -0.2285 -0.1158 0.5902 0.7989</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.088 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0615 0.7496 -0.659 0.9977 -0.0661 0.0178 0.0302 0.6586 0.7519</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.103 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1008 -0.6761 0.7299 0.9698 0.097 0.2237 -0.222 0.7304 0.6459</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 -0.325 0.679</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4889 0.6925 -0.5305 0.8536 0.5052 -0.1272 -0.1799 0.515 0.8381</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2731 0.4527 0.8488 0.8888 -0.2189 0.4027 0.3681 0.8644 -0.3426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0012 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.916 -0.168 1.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.06 0.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.056 0.361</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">0.1254 0.385 0.9144 0.9477 -0.3191 0.0044 0.2935 0.866 -0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.161 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.057 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.054 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9887 -0.106 0.1059 -0.0524 0.4179 0.907 0.1403 0.9023 -0.4076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.66 -0.627 1.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.224 0.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.209 0.429</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">0.8126 -0.2138 0.5421 -0.3641 0.5402 0.7587 0.455 0.814 -0.3611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.606 -0.552 1.158</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.197 0.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.184 0.386</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4807 0.4755 0.7368 0.8283 -0.5219 -0.2035 0.2878 0.7081 -0.6448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 -0.72 1.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.257 0.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.24 0.491</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">-0.4109 0.405 0.8168 0.4269 0.8771 -0.2201 0.8055 -0.2583 0.5333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.071 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2482 -0.3018 0.9205 -0.3292 0.9199 0.2129 0.911 0.2502 0.3277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0041 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.23 -0.156 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.056 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.052 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7907 -0.2807 0.544 0.218 0.9595 0.1782 -0.572 -0.0223 0.8199</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0019 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.075 0.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.027 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.9097 0.032 0.414 0.1631 0.8894 -0.4271 -0.3819 0.4561 0.8038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1611 -0.0813 0.2424</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.654 5.885 -17.54</vector3>
                     <vector3 dictRef="g:coupling.g">4.159 2.1 -6.259</vector3>
                     <vector3 dictRef="g:coupling.ten">3.888 1.963 -5.851</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.3412 0.9238 -0.1736 0.6828 0.3705 0.6297 -0.646 -0.0963 0.7572</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0483 -0.0122 0.0605</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.497 0.88 -4.377</vector3>
                     <vector3 dictRef="g:coupling.g">1.248 0.314 -1.562</vector3>
                     <vector3 dictRef="g:coupling.ten">1.167 0.294 -1.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.2896 -0.4217 0.8593 0.6805 0.5406 0.4946 -0.6731 0.728 0.1304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0646 -0.006 0.0707</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.676 0.437 -5.113</vector3>
                     <vector3 dictRef="g:coupling.g">1.669 0.156 -1.825</vector3>
                     <vector3 dictRef="g:coupling.ten">1.56 0.146 -1.706</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3245 0.6524 0.6849 0.1984 -0.661 0.7237 0.9248 0.3707 0.085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1665 -0.1036 0.2701</vector3>
                     <vector3 dictRef="g:coupling.mhz">12.05 7.494 -19.544</vector3>
                     <vector3 dictRef="g:coupling.g">4.3 2.674 -6.974</vector3>
                     <vector3 dictRef="g:coupling.ten">4.019 2.5 -6.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0652 0.422 0.9043 -0.6084 0.7015 -0.3712 0.7909 0.5744 -0.211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0332 -0.0188 0.052</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.402 1.362 -3.765</vector3>
                     <vector3 dictRef="g:coupling.g">0.857 0.486 -1.343</vector3>
                     <vector3 dictRef="g:coupling.ten">0.801 0.454 -1.256</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.1846 0.1334 0.9737 -0.2338 0.9683 -0.0883 0.9546 0.2113 -0.2099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0253 -0.0168 0.0422</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.833 1.218 -3.05</vector3>
                     <vector3 dictRef="g:coupling.g">0.654 0.435 -1.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.611 0.406 -1.017</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.7827 0.021 -0.622 0.4058 0.7405 0.5357 -0.4719 0.6717 -0.5711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.164 0.081 -0.245</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 0.029 -0.087</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 0.027 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.3586 0.9007 0.2454 0.9325 -0.3576 -0.0503 -0.0425 -0.2468 0.9681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -8.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.147 0.06 -0.207</vector3>
                     <vector3 dictRef="g:coupling.g">0.052 0.021 -0.074</vector3>
                     <vector3 dictRef="g:coupling.ten">0.049 0.02 -0.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.5272 -0.3361 0.7804 0.8497 -0.1967 0.4893 -0.0109 0.921 0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0073 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.817 0.529 -1.345</vector3>
                     <vector3 dictRef="g:coupling.g">0.291 0.189 -0.48</vector3>
                     <vector3 dictRef="g:coupling.ten">0.272 0.176 -0.449</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.0845 0.9183 -0.3868 0.9027 0.0937 0.4198 -0.4218 0.3847 0.821</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0014 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.339 0.099 -0.438</vector3>
                     <vector3 dictRef="g:coupling.g">0.121 0.035 -0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">0.113 0.033 -0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.5619 -0.379 0.7353 0.3459 0.9151 0.2073 0.7514 -0.1378 -0.6453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0062 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.211 0.451 -1.662</vector3>
                     <vector3 dictRef="g:coupling.g">0.432 0.161 -0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">0.404 0.151 -0.554</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.3066 0.8384 -0.4506 0.94 -0.1921 0.2821 -0.1499 0.51 0.847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0304 -0.0154 0.0458</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.199 1.114 -3.314</vector3>
                     <vector3 dictRef="g:coupling.g">0.785 0.398 -1.182</vector3>
                     <vector3 dictRef="g:coupling.ten">0.734 0.372 -1.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">-0.4664 -0.5883 0.6606 0.3128 0.5888 0.7453 0.8274 -0.5543 0.0906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -6.0E-4 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.222 0.047 -1.269</vector3>
                     <vector3 dictRef="g:coupling.g">0.436 0.017 -0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">0.408 0.016 -0.423</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">-0.4831 -0.1522 0.8622 0.3727 0.8553 0.3598 0.7923 -0.4952 0.3565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0036 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.724 -0.477 1.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.17 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.159 0.401</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">0.5882 0.6709 -0.4516 0.1544 0.4549 0.877 0.7939 -0.5856 0.1639</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.295 -1.895 4.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.819 -0.676 1.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.766 -0.632 1.398</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">-0.4794 -0.593 0.647 -0.0557 0.7563 0.6519 0.8758 -0.2764 0.3956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.196 -1.099 2.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.392 0.819</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.367 0.766</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">0.7811 0.1414 -0.6082 0.2298 0.8406 0.4906 0.5805 -0.523 0.6241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0037 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.01 -1.977 3.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.717 -0.706 1.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.671 -0.66 1.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.10692973e-01 -4.99057896e-01 -1.06958995e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="75">44 27 27 27 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249965 0.000211915 0.000307304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197016 0.000169224 0.000099191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170359 -0.000127909 0.000082519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144700 0.000004718 -0.000172370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070626 0.000004531 -0.000018315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064876 -0.000009189 0.000001334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003542 -0.000006377 -0.000077419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008955 0.000012022 0.000014854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021620 -0.000008710 0.000011798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027733 0.000014852 -0.000009124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029639 0.000001570 0.000056346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002927 0.000012916 -0.000020132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029521 0.000017202 0.000066745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057145 -0.000004447 0.000038583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072903 -0.000013586 -0.000029279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064825 0.000011489 -0.000005659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006466 -0.000000965 -0.000075582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010257 -0.000008955 0.000013580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023887 0.000011820 0.000009604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028157 -0.000012442 -0.000009106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034396 0.000004853 0.000054952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002942 -0.000010025 -0.000019192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028475 -0.000005912 0.000065991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058302 0.000014181 0.000031175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070963 -0.000029001 -0.000038467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073797 -0.000005333 0.000005409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024941 -0.000062197 0.000021130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007685 0.000020986 -0.000003488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004660 0.000000094 0.000015886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034227 0.000000787 0.000000731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004013 0.000054605 0.000021083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013499 -0.000019435 -0.000005920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055015 0.000033536 -0.000015990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065693 0.000025193 -0.000009130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189871 -0.000436801 -0.000091147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022087 0.000047340 0.000047533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005919 -0.000011511 -0.000008346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025170 -0.000034648 0.000003120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002514 0.000007994 -0.000037399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070232 -0.000233659 0.000326757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002997 0.000058756 -0.000042887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006305 -0.000031899 -0.000007132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017931 -0.000003099 0.000031668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020877 -0.000006329 -0.000009157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127770 0.000301296 0.000278483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034660 -0.000039529 -0.000054056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009780 -0.000012594 0.000030179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023906 -0.000015665 0.000004132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010408 0.000032922 -0.000000581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117570 0.000327403 -0.000224057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009155 -0.000034681 0.000057658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014209 -0.000008481 -0.000022082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005239 -0.000018608 -0.000031641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010879 0.000032042 -0.000001731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050088 -0.000007232 -0.000021752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054605 0.000006845 -0.000016328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020190 -0.000001921 0.000026083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096454 -0.000051280 -0.000122429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001324 -0.000013374 -0.000041310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014532 -0.000090782 -0.000006797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008761 -0.000032527 -0.000078548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119934 0.000041403 0.000010702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000388 0.000167471 -0.000068614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000332 -0.000003994 -0.000184007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041837 0.000135661 -0.000016930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029279 -0.000052465 -0.000193923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068655 -0.000146622 -0.000004527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043451 -0.000166923 -0.000019286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255282 -0.000112744 0.000078912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100243 -0.000009610 0.000092895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152627 0.000168713 -0.000117476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039062 -0.000045515 -0.000013689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065998 0.000009939 0.000046469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033467 0.000014021 -0.000009065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106766 -0.000031319 0.000001266</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000436801</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000087375</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <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">-6317.35271997359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272050193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000528335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272047925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272050281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272050976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6317.35272051951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-6317.35272052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.228059205209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.502101613515e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243692328535e+04</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=  3355443200 LenX=  3353781527 LenY=  3352972427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00000 0.00197 0.04310 0.01525 0.00001 0.00001 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00000 0.00011 0.00004 0.00034 0.00001 -0.00011 0.00001 0.00007 0.00001 -0.00041 0.00000 0.00024 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00011 0.00000 0.00233 -0.00146 0.00044 0.00006 0.00001 0.00010 -0.00019 -0.00001 0.00002 0.00000 -0.00035 -0.00012 -0.00000 -0.00001 0.00007 0.00049 -0.00059 0.00011 -0.00003 -0.00004 0.00152 0.00819 -0.00192 0.01939 0.00099 0.00208 0.02115 0.00443 0.00105 -0.00212 0.00086 0.00260 0.00110 0.00082 0.01279 0.00165 -0.00023 0.00031 -0.00017 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00038 2.08520 45.59432 16.13622 0.01467 0.05599 0.13945 -0.02666 -0.06296 0.01363 0.05274 0.01318 -0.03102 -0.01558 0.12083 0.16776 0.37864 0.05821 -0.12675 0.04121 0.07619 0.03854 -0.45984 0.01756 0.26621 0.02466 0.00812 -0.00032 0.00092 0.02071 -0.11306 -0.03682 -0.12031 0.00605 2.61679 -1.64193 1.97861 0.28178 0.06390 0.11161 -0.20862 -0.05076 0.08861 0.00552 -0.39824 -0.13780 -0.00091 -0.05566 0.31653 0.54773 -0.66401 0.48978 -0.12524 -0.18824 0.49158 2.64536 -0.62069 -11.75665 -0.60104 -1.26141 -12.82137 -2.68417 -0.63694 1.28669 -0.52224 -1.57510 -0.66422 -0.49951 -7.75088 -1.00308 -0.25344 1.38151 -0.77620 0.43430 2.39698</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00014 0.74405 16.26919 5.75780 0.00523 0.01998 0.04976 -0.00951 -0.02247 0.00486 0.01882 0.00470 -0.01107 -0.00556 0.04312 0.05986 0.13511 0.02077 -0.04523 0.01470 0.02718 0.01375 -0.16408 0.00626 0.09499 0.00880 0.00290 -0.00011 0.00033 0.00739 -0.04034 -0.01314 -0.04293 0.00216 0.93373 -0.58588 0.70602 0.10055 0.02280 0.03983 -0.07444 -0.01811 0.03162 0.00197 -0.14210 -0.04917 -0.00032 -0.01986 0.11295 0.19545 -0.23693 0.17477 -0.04469 -0.06717 0.17541 0.94393 -0.22148 -4.19506 -0.21447 -0.45010 -4.57498 -0.95778 -0.22727 0.45912 -0.18635 -0.56204 -0.23701 -0.17824 -2.76571 -0.35792 -0.09044 0.49296 -0.27697 0.15497 0.85530</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00013 0.69555 15.20863 5.38246 0.00489 0.01868 0.04651 -0.00889 -0.02100 0.00455 0.01759 0.00440 -0.01035 -0.00520 0.04031 0.05596 0.12630 0.01942 -0.04228 0.01374 0.02541 0.01286 -0.15339 0.00586 0.08880 0.00823 0.00271 -0.00011 0.00031 0.00691 -0.03771 -0.01228 -0.04013 0.00202 0.87287 -0.54769 0.65999 0.09399 0.02132 0.03723 -0.06959 -0.01693 0.02956 0.00184 -0.13284 -0.04597 -0.00030 -0.01857 0.10558 0.18270 -0.22149 0.16337 -0.04177 -0.06279 0.16397 0.88240 -0.20704 -3.92160 -0.20049 -0.42076 -4.27675 -0.89534 -0.21246 0.42920 -0.17420 -0.52540 -0.22156 -0.16662 -2.58542 -0.33459 -0.08454 0.46082 -0.25891 0.14487 0.79955</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.155173 -0.000813 -0.204206 -0.007541 0.001981 0.003153 0.001019 0.000887 0.000574 0.000359 0.000214 0.000108 0.000128 -0.000318 0.002627 0.003095 0.001227 0.000919 0.000894 0.000373 0.000272 0.000144 0.000531 -0.000300 0.001717 0.000472 0.001550 0.000962 0.001432 0.000919 0.001400 0.000923 0.001856 0.000923 0.003713 -0.000851 -0.001285 -0.001035 -0.000552 -0.001649 -0.000536 -0.000412 -0.000490 -0.000447 -0.002213 -0.000653 -0.000541 -0.000517 -0.000456 -0.000177 -0.000892 -0.001169 -0.000440 -0.001032 0.002111 0.007429 -0.000376 -0.098607 0.014212 0.022585 0.203526 0.026055 0.036935 -0.000806 -0.001062 -0.008336 -0.000105 0.006739 -0.014836 0.008766 0.003883 0.003365 0.002774 0.000046 0.013159</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.100097 0.040757 0.184436 0.008602 -0.001015 -0.000973 -0.000412 -0.000396 -0.000497 -0.000243 -0.000246 -0.000293 -0.000783 -0.000643 -0.001741 -0.001019 -0.000403 -0.000403 -0.000965 -0.000244 -0.000183 -0.000301 -0.001310 -0.000831 -0.001526 -0.000480 -0.000866 -0.000418 -0.000730 -0.000494 -0.000796 -0.000437 -0.001624 -0.000723 0.006038 0.002102 0.002338 0.001147 0.001572 0.000086 -0.000080 -0.000122 0.000101 -0.000189 -0.000019 0.000023 0.000160 0.000371 -0.000106 0.004517 0.001625 0.001754 0.001090 0.000701 -0.001565 -0.003324 -0.001974 -0.014153 -0.042329 0.026848 -0.073478 0.001674 -0.015267 0.000876 -0.001617 0.014000 -0.003056 -0.007979 -0.009817 -0.000771 -0.000586 0.000060 -0.001626 -0.000672 -0.006054</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.055076 -0.039944 0.019770 -0.001061 -0.000966 -0.002180 -0.000606 -0.000491 -0.000077 -0.000115 0.000031 0.000186 0.000655 0.000961 -0.000886 -0.002075 -0.000824 -0.000516 0.000070 -0.000129 -0.000089 0.000157 0.000779 0.001132 -0.000191 0.000008 -0.000684 -0.000545 -0.000702 -0.000425 -0.000604 -0.000486 -0.000232 -0.000200 -0.009751 -0.001251 -0.001053 -0.000112 -0.001020 0.001563 0.000616 0.000534 0.000389 0.000635 0.002232 0.000630 0.000381 0.000146 0.000562 -0.004340 -0.000734 -0.000584 -0.000650 0.000331 -0.000546 -0.004104 0.002350 0.112760 0.028117 -0.049433 -0.130047 -0.027730 -0.021668 -0.000070 0.002679 -0.005664 0.003160 0.001240 0.024653 -0.007994 -0.003297 -0.003425 -0.001149 0.000626 -0.007105</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.019144 0.015431 0.181636 -0.039478 -0.001422 -0.002354 -0.000328 -0.000430 -0.000339 -0.000197 -0.000437 -0.000178 -0.000700 -0.000412 0.001815 0.002429 0.000367 0.000463 0.000472 0.000231 0.000466 0.000218 0.001072 0.000467 0.001367 0.002058 0.000708 0.000741 0.000033 0.000020 -0.000578 -0.000619 -0.000915 -0.001884 0.004809 -0.000926 -0.000373 -0.001128 -0.001325 0.000188 0.000069 0.000169 0.000023 0.000001 0.000152 -0.000103 0.000032 -0.000307 -0.000134 0.003585 0.000950 0.000457 0.001209 0.000824 -0.001177 0.003052 0.000280 -0.057876 0.015982 -0.046266 0.145150 0.032859 0.010960 -0.001472 -0.000326 -0.000817 -0.001505 -0.000654 -0.008172 -0.013231 -0.004997 -0.005635 -0.001596 -0.003394 0.004968</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.138477 0.041076 0.237781 0.043360 0.001401 0.000828 0.000623 0.000238 0.000548 0.000340 0.000739 0.000511 0.001306 0.001080 0.000592 0.000092 0.000577 0.000132 0.000526 0.000310 0.000789 0.000547 0.001475 0.001419 -0.002483 -0.002383 -0.001095 -0.000583 -0.000660 -0.000322 -0.001002 -0.000538 -0.002223 -0.002240 -0.004658 -0.000341 -0.000090 -0.000803 -0.000364 -0.000133 -0.000119 -0.000277 -0.000030 -0.000001 -0.000696 -0.000220 0.000039 -0.000265 -0.000236 0.000070 -0.000469 -0.000211 -0.000572 -0.000785 0.002917 0.004599 -0.003560 -0.129143 -0.038122 0.007599 0.041555 -0.011041 -0.015626 0.001808 -0.000311 0.001597 -0.002509 -0.019617 -0.005162 0.006400 0.004284 0.001682 0.002238 0.004086 0.000854</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.172332 -0.012490 0.021977 -0.012183 -0.000475 -0.000290 -0.000115 -0.000059 -0.000142 -0.000094 -0.000311 -0.000170 -0.000743 -0.000681 0.000495 0.000173 0.000107 0.000055 0.000239 0.000112 0.000339 0.000215 0.001177 0.000857 -0.000590 -0.001831 -0.000264 -0.000245 0.000007 0.000003 0.000274 0.000229 0.000682 0.001598 -0.001202 0.000895 0.001192 0.002006 0.000667 -0.001460 -0.000691 -0.000593 -0.000714 -0.000518 0.001992 0.001008 0.000830 0.000913 0.000666 -0.004880 -0.001384 -0.001323 -0.000932 -0.001906 -0.001081 0.001671 0.000033 0.115022 0.000427 0.028298 -0.016335 -0.014051 -0.004312 -0.001746 -0.001268 0.010290 0.003590 0.005735 0.030980 0.005394 -0.001962 -0.000884 -0.000626 -0.003626 0.000191</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">-0.2485 0.6865 -0.6833 0.5065 0.6934 0.5125 0.8257 -0.2187 -0.52</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2786 0.0413 0.2373</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.826 -1.011 -5.815</vector3>
                     <vector3 dictRef="g:coupling.g">2.436 -0.361 -2.075</vector3>
                     <vector3 dictRef="g:coupling.ten">2.277 -0.337 -1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5358 0.1693 0.8272 0.7772 -0.284 0.5615 0.33 0.9438 0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0691 0.0232 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.727 2.933 5.794</vector3>
                     <vector3 dictRef="g:coupling.g">-3.114 1.047 2.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.911 0.978 1.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8443 -0.2482 -0.475 0.2506 -0.6006 0.7592 0.4737 0.76 0.4449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3914 0.0809 0.3105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.423 10.212 39.211</vector3>
                     <vector3 dictRef="g:coupling.g">-17.635 3.644 13.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.486 3.406 13.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7678 0.37 -0.523 0.1012 0.7361 0.6693 0.6326 -0.5668 0.5277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0561 -0.0079 0.064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.084 -0.998 8.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.528 -0.356 2.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.363 -0.333 2.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4773 0.7322 -0.4859 -0.0843 0.5885 0.8041 0.8747 -0.3429 0.3426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.196 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2259 -0.1891 0.9556 0.3645 0.8933 0.263 0.9034 -0.4077 0.1329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 -1.077 2.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.384 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.359 0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3194 0.0107 0.9476 0.1919 0.9799 0.0537 0.928 -0.199 0.315</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.065 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.023 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.058</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">-0.3064 -0.6146 0.7269 0.112 0.735 0.6687 0.9453 -0.2863 0.1564</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.275 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.092 0.188</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">0.3038 0.9508 -0.0601 -0.4352 0.1947 0.879 0.8475 -0.2409 0.473</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.017 0.044</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">0.4316 0.8257 -0.3631 -0.2764 0.5043 0.8181 0.8587 -0.2527 0.4459</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7061 0.2664 -0.6561 0.0837 0.8886 0.451 0.7032 -0.3734 0.6051</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.06 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.6979 0.5386 -0.472 -0.2712 0.8087 0.5219 0.6628 -0.2363 0.7105</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.183 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4241 0.9033 0.0646 -0.6758 0.2682 0.6865 0.6028 -0.3348 0.7242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.124 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.093</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">0.8524 0.3956 -0.3419 -0.2221 0.8659 0.4482 0.4733 -0.3061 0.826</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.475 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.169 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.158 0.326</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">-0.3131 0.933 -0.1775 -0.2165 0.1119 0.9698 0.9247 0.3421 0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.129 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.046 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.043 0.152</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">-0.3215 0.7283 -0.6052 -0.2727 0.5408 0.7957 0.9068 0.4208 0.0248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.193 -1.061 2.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.379 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.354 0.752</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">-0.2501 -0.0205 0.968 -0.2 0.9793 -0.0309 0.9473 0.2013 0.249</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.065 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.023 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.065</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">-0.2359 0.8735 -0.4257 -0.2057 0.3833 0.9004 0.9498 0.3 0.0892</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.279 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2025 0.9732 -0.1088 -0.441 0.0086 0.8975 0.8744 0.2297 0.4274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.025 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.009 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.008 0.057</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">-0.243 0.9556 -0.1665 -0.4428 0.0435 0.8956 0.8631 0.2914 0.4125</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.148 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.107</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">-0.6427 0.077 0.7623 -0.2586 0.9147 -0.3105 0.7212 0.3967 0.568</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.051</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">0.7326 -0.3378 -0.5909 0.0707 0.9012 -0.4276 0.6769 0.2715 0.6841</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.206 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.242 0.9312 -0.2725 0.7381 -0.0056 -0.6746 0.6298 0.3644 0.686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.111 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.04 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.037 0.123</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">0.6213 0.5346 -0.5729 -0.606 0.7913 0.0813 0.4968 0.2966 0.8156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.587 1.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.21 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.196 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.541 0.7005 -0.4655 0.252 0.663 0.7049 0.8024 0.264 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.219 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.078 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.073 0.171</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">0.7518 -0.2605 0.6058 -0.1545 0.8235 0.5459 0.6411 0.5039 -0.5788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -1.109 2.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.396 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.37 0.755</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">0.4211 -0.2505 0.8718 -0.1179 0.9378 0.3265 0.8993 0.2402 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.14 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.468 -0.5163 0.7172 -0.1188 0.7675 0.63 0.8757 0.38 -0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.391 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.14 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.131 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">0.2731 -0.0965 0.9571 0.014 0.9952 0.0964 0.9619 0.0129 -0.2732</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.098 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.035 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.033 0.073</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">0.1833 -0.608 0.7725 0.125 0.7938 0.5952 0.9751 0.0125 -0.2215</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.261 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2916 -0.33 0.8978 0.3264 0.9166 0.2309 0.8991 -0.2257 -0.375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0853 0.7712 -0.6308 0.4527 0.534 0.7141 0.8876 -0.3465 -0.3036</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.35 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</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">0.0092 0.93 -0.3674 0.569 0.2973 0.7667 0.8223 -0.2161 -0.5265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.217 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.072 0.158</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">-0.0407 0.7371 -0.6745 0.72 0.4897 0.4917 0.6928 -0.4656 -0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -1.008 2.118</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.36 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.336 0.707</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">0.3032 -0.0182 0.9527 0.6992 -0.6751 -0.2354 0.6475 0.7375 -0.192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 6.0E-4 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 0.086 1.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.031 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.029 0.473</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">0.2564 -0.1703 0.9514 0.9271 0.3217 -0.1923 -0.2733 0.9314 0.2403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.148 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.053 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.049 0.117</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">-0.2284 -0.3137 0.9216 0.969 0.0185 0.2465 -0.0944 0.9493 0.2997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.702 1.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.25 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.234 0.49</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">-0.2026 -0.6319 0.7481 0.926 0.1248 0.3562 -0.3185 0.7649 0.5599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.848 -0.798 1.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.285 0.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.283 -0.266 0.549</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">0.6994 0.1652 0.6954 -0.5751 -0.4476 0.6848 -0.4244 0.8788 0.2181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.655 -0.614 1.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.219 0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.205 0.423</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9932 -0.1161 -0.0115 0.1047 0.8436 0.5267 -0.0514 -0.5243 0.85</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.108 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.038 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.036 0.111</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">0.9921 0.0325 0.1208 -0.0907 0.8521 0.5155 -0.0862 -0.5224 0.8483</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9397 -0.3368 0.0594 0.2527 0.801 0.5427 -0.2304 -0.495 0.8378</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.251 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.09 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9871 0.1061 0.1202 -0.1582 0.7668 0.6221 -0.0261 -0.6331 0.7736</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.258 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.999 -0.0411 -0.0192 0.0454 0.8997 0.4341 -6.0E-4 -0.4345 0.9007</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.234 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9309 -0.2649 0.2514 0.3532 0.8284 -0.4347 -0.0931 0.4935 0.8648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.134 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.048 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.045 0.154</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">-0.5294 0.644 -0.5523 0.8406 0.4864 -0.2385 -0.115 0.5905 0.7988</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.087 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0637 0.7495 -0.6589 0.9975 -0.068 0.0191 0.0305 0.6585 0.752</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.103 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.097 -0.6752 0.7312 0.9704 0.0992 0.2203 -0.2213 0.7309 0.6456</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.325 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4977 0.6866 -0.5299 0.8485 0.5123 -0.1331 -0.1801 0.5159 0.8375</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2472 0.4458 0.8603 0.8933 -0.2392 0.3806 0.3755 0.8626 -0.3391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0011 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.924 -0.149 1.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.053 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.05 0.358</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">0.1552 0.3727 0.9149 0.944 -0.329 -0.0261 0.2912 0.8677 -0.4029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.162 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.058 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.054 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9876 -0.0959 0.1241 -0.073 0.4193 0.9049 0.1388 0.9028 -0.4071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.63 1.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.225 0.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.21 0.431</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">0.8125 -0.2139 0.5423 -0.3645 0.5396 0.7589 0.4549 0.8143 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.554 1.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.198 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.185 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5055 0.4604 0.7297 0.8139 -0.5353 -0.2261 0.2865 0.7082 -0.6453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.724 1.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.258 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.241 0.493</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">-0.4071 0.4107 0.8158 0.4268 0.8752 -0.2276 0.8075 -0.2555 0.5316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.072 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.248 -0.3036 0.92 -0.3306 0.9191 0.2141 0.9106 0.2511 0.3283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.004 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.156 0.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.055 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.052 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7974 -0.2629 0.5431 0.2059 0.9646 0.1646 -0.5672 -0.0194 0.8234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0019 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.074 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.026 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.9084 0.0317 0.4169 0.1633 0.891 -0.4236 -0.3849 0.4528 0.8042</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1599 -0.0794 0.2393</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.57 5.748 -17.318</vector3>
                     <vector3 dictRef="g:coupling.g">4.128 2.051 -6.179</vector3>
                     <vector3 dictRef="g:coupling.ten">3.859 1.917 -5.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.343 0.9227 -0.1762 0.6787 0.3731 0.6326 -0.6494 -0.0974 0.7542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0484 -0.0125 0.0609</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.499 0.907 -4.406</vector3>
                     <vector3 dictRef="g:coupling.g">1.248 0.324 -1.572</vector3>
                     <vector3 dictRef="g:coupling.ten">1.167 0.303 -1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.2905 -0.4107 0.8643 0.6934 0.5321 0.4859 -0.6594 0.7404 0.1302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0654 -0.0076 0.073</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.735 0.55 -5.284</vector3>
                     <vector3 dictRef="g:coupling.g">1.689 0.196 -1.886</vector3>
                     <vector3 dictRef="g:coupling.ten">1.579 0.183 -1.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3315 0.6457 0.6879 0.2142 -0.6586 0.7214 0.9188 0.3865 0.08</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1654 -0.1028 0.2682</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.969 7.438 -19.407</vector3>
                     <vector3 dictRef="g:coupling.g">4.271 2.654 -6.925</vector3>
                     <vector3 dictRef="g:coupling.ten">3.992 2.481 -6.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0654 0.4223 0.9041 -0.6041 0.7044 -0.3727 0.7942 0.5705 -0.209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0191 0.0526</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.424 1.38 -3.804</vector3>
                     <vector3 dictRef="g:coupling.g">0.865 0.492 -1.357</vector3>
                     <vector3 dictRef="g:coupling.ten">0.808 0.46 -1.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.2088 0.1758 0.962 -0.2312 0.9647 -0.1262 0.9503 0.1961 -0.242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0173 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.87 1.254 -3.124</vector3>
                     <vector3 dictRef="g:coupling.g">0.667 0.447 -1.115</vector3>
                     <vector3 dictRef="g:coupling.ten">0.624 0.418 -1.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.7822 0.0204 -0.6227 0.4024 0.7465 0.53 -0.4756 0.6651 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.165 0.084 -0.249</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 0.03 -0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 0.028 -0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.3549 0.8979 0.2605 0.9334 -0.356 -0.0447 -0.0526 -0.259 0.9644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.153 0.067 -0.22</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 0.024 -0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">0.051 0.022 -0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.5318 -0.335 0.7778 0.8469 -0.2053 0.4906 -0.0046 0.9196 0.3929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0072 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.81 0.522 -1.331</vector3>
                     <vector3 dictRef="g:coupling.g">0.289 0.186 -0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">0.27 0.174 -0.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.087 0.9168 -0.3897 0.9025 0.0931 0.4205 -0.4218 0.3883 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0014 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.342 0.103 -0.445</vector3>
                     <vector3 dictRef="g:coupling.g">0.122 0.037 -0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">0.114 0.034 -0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.5718 -0.3943 0.7194 0.3552 0.9094 0.2161 0.7395 -0.132 -0.6601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0069 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.266 0.497 -1.763</vector3>
                     <vector3 dictRef="g:coupling.g">0.452 0.177 -0.629</vector3>
                     <vector3 dictRef="g:coupling.ten">0.422 0.166 -0.588</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.309 0.8378 -0.4501 0.94 -0.197 0.2787 -0.1448 0.5092 0.8484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 -0.0147 0.0441</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.133 1.06 -3.193</vector3>
                     <vector3 dictRef="g:coupling.g">0.761 0.378 -1.139</vector3>
                     <vector3 dictRef="g:coupling.ten">0.711 0.354 -1.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">-0.4625 -0.5885 0.6631 0.3135 0.591 0.7433 0.8293 -0.5516 0.0889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.001 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.248 0.073 -1.321</vector3>
                     <vector3 dictRef="g:coupling.g">0.445 0.026 -0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">0.416 0.024 -0.441</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">-0.4818 -0.1499 0.8633 0.3709 0.8577 0.356 0.7939 -0.4917 0.3577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0036 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.718 -0.478 1.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.171 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.159 0.399</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">0.59 0.669 -0.452 0.1563 0.4545 0.8769 0.7921 -0.5881 0.1636</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.301 -1.912 4.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.821 -0.682 1.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.768 -0.638 1.405</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">-0.4787 -0.5934 0.6471 -0.0532 0.7553 0.6533 0.8764 -0.2783 0.3931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.19 -1.096 2.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.391 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.366 0.763</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">0.7809 0.1445 -0.6078 0.2265 0.8412 0.491 0.5822 -0.5211 0.6242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0037 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.007 -1.975 3.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 -0.705 1.421</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.659 1.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</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">PT305820.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  2 13:02:15 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <property>
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               </formula>
            </molecule>
         </module>
      </module>
      <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:hostname">
                  <scalar dataType="xsd:string">GINC-C11-44</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=chloroform)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
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                        id="a1"
                        x3="0.552226"
                        y3="0.156673"
                        z3="1.925182">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="Co"
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                  </atom>
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                        x3="-0.804761"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.303845"
                        y3="-0.013926"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.630103"
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                        id="a6"
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                  </atom>
                  <atom elementType="C"
                        id="a7"
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                        id="a22"
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                        id="a24"
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                        z3="1.608189">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="3.147151"
                        y3="-1.05038"
                        z3="3.064397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="3.133919"
                        y3="-1.738193"
                        z3="2.206593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="4.175959"
                        y3="-0.885618"
                        z3="3.417091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="2.527377"
                        y3="-1.459501"
                        z3="3.869786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="3.12231"
                        y3="0.677772"
                        z3="2.065926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C24H31Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">816.1387000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c11-44-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ru_ch4_2_re_for_opt.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq empiricald</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,29=2,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,71=2,72=7,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=7,98=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51 69 69 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 3 58 60 61 63 68 69 4 55 58 59 60 62 64 4 56 58 59 61 66 70 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 70 52 53 54 71 75 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="90">2.7824 2.7386 1.9437 2.0084 1.9789 2.0935 2.1052 2.1461 2.6985 1.9355 1.8778 1.8654 1.8804 1.9776 1.9508 2.6924 1.9248 1.8891 1.8616 1.9063 1.9444 1.9684 1.9394 1.8623 1.8763 1.8871 1.9472 1.9522 1.0901 1.3937 1.3435 1.091 1.3982 1.0922 1.3982 1.091 1.3935 1.0899 1.3435 1.0897 1.3935 1.3434 1.091 1.3982 1.0922 1.3981 1.091 1.3935 1.0899 1.3432 1.091 1.3948 1.3466 1.0911 1.3999 1.0921 1.3982 1.091 1.395 1.0902 1.3435 1.5154 1.2676 1.2777 1.1024 1.0981 1.0976 1.5155 1.2702 1.2701 1.0981 1.0976 1.1023 1.515 1.2711 1.2694 1.0981 1.1023 1.0975 1.5153 1.2714 1.2721 1.1024 1.0985 1.0975 1.4403 0.9732 1.0996 1.1 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">2 2 2 2 2 3 3 3 3 58 58 58 58 60 60 60 61 61 63 63 68 1 1 1 1 1 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 1 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 2 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 2 2 1 1 2 1 2 4 3 4 1 1 1 71 3 69 69 69 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 58 59 60 61 62 63 64 65 66 67 68 69 69 69 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">3 61 63 68 69 60 63 68 69 60 61 63 68 61 63 69 68 69 68 69 69 4 55 59 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 4 56 59 66 70 56 58 66 70 58 59 66 70 59 61 70 61 66 66 70 70 3 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 70 70 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 3 3 4 4 35 35 40 40 45 45 50 71 75 75 50 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="195">61.4994 85.9212 83.1091 131.8947 135.5659 85.12 131.7397 83.2701 135.8412 84.2661 86.8813 88.1457 89.5802 78.8868 89.8445 93.5665 90.4447 92.2428 100.3495 92.3279 92.4658 64.5556 135.426 88.4667 82.6953 133.5188 136.4764 89.3743 132.07 83.7191 91.9595 93.5907 91.4378 91.0109 82.156 89.7534 90.1912 87.1444 90.7641 88.0479 87.3499 96.6415 65.2369 135.5825 89.8792 133.3683 83.5997 135.7088 89.3227 83.7387 133.1649 91.3339 92.6241 90.9773 91.0596 81.9562 90.5807 92.4022 87.8293 90.3711 87.1495 88.6725 95.1286 63.1577 134.9945 90.1764 83.9074 132.4289 135.6506 89.0251 132.6035 84.0646 91.2172 90.812 91.7429 92.5751 87.3544 88.3785 88.9256 88.7747 84.6179 89.5147 89.3228 96.3683 122.9013 115.395 121.7022 119.7044 118.9015 121.3929 120.5687 118.856 120.5744 121.3985 118.886 119.7133 122.8347 121.7272 115.4373 122.9038 115.5109 121.5841 119.6772 118.9109 121.4103 120.5534 118.8868 120.5584 121.4071 118.9099 119.6804 123.0378 121.5897 115.3674 123.2256 115.1491 121.6125 119.7143 118.9254 121.3603 120.542 118.8624 120.5956 121.3686 118.9209 119.707 122.8671 121.7257 115.4065 116.4502 115.7904 127.7485 108.3504 110.4227 110.6522 108.0344 108.4385 110.8475 116.2008 116.0476 127.7288 110.3686 110.6412 108.3729 110.8028 108.1069 108.4584 115.8961 116.4057 127.6811 110.3847 108.3094 110.6348 108.0409 110.8316 108.547 116.6314 116.0218 127.327 108.4939 110.2906 110.7349 107.8319 108.6678 110.7316 120.0094 120.0692 119.9198 120.159 119.731 120.1098 119.2414 120.7122 119.9497 97.0836 98.4833 97.7625 98.4279 126.3899 119.8529 122.2569 122.2226 122.5698 121.7834 119.5726 117.0167 108.7622 110.0795 126.0021 110.2296 109.6317 106.1744 110.7983 109.4576 110.4472</array>
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                               size="195">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <array dataType="xsd:integer" dictRef="g:atom5" size="24">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.8326</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">168.3901</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">169.0303</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.7129</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.0935</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">171.1619</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.4789</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.5716</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.0838</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.6955</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">184.6729</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.5077</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.0166</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.8371</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.8124</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">183.8265</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.5849</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6799</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.6478</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.6859</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="354">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="354">3 3 3 3 3 61 61 61 61 61 63 63 63 63 63 68 68 68 68 68 69 69 69 69 69 2 2 2 2 2 60 60 60 60 60 63 63 63 63 63 68 68 68 68 68 69 69 69 69 69 3 58 61 63 69 2 58 60 68 69 2 3 58 60 68 69 2 3 58 61 63 69 2 2 3 3 60 60 61 61 63 63 68 68 1 1 1 1 1 55 55 55 55 55 58 58 58 58 58 62 62 62 62 62 64 64 64 64 64 1 1 4 4 58 58 59 59 62 62 64 64 4 55 59 60 62 1 55 58 60 64 1 4 55 58 60 64 1 4 55 59 60 62 1 1 1 1 1 56 56 56 56 56 58 58 58 58 58 66 66 66 66 66 70 70 70 70 70 1 1 4 4 58 58 59 59 66 66 70 70 4 56 59 61 70 1 56 58 61 66 1 4 56 59 61 70 1 4 56 58 61 66 2 2 3 3 60 60 61 61 65 65 67 67 3 57 59 61 65 2 57 59 60 67 2 3 57 59 60 67 2 3 57 59 61 65 6 6 55 55 6 6 7 7 5 5 8 8 7 7 10 10 9 9 12 12 11 11 14 14 16 16 56 56 16 16 17 17 15 15 18 18 17 17 20 20 19 19 22 22 21 21 24 24 26 26 57 57 26 26 27 27 25 25 28 28 27 27 30 30 29 29 32 32 31 31 34 34 62 62 62 63 63 63 36 63 36 62 64 64 64 65 65 65 41 65 41 64 66 66 66 67 67 67 46 67 46 66 68 68 68 70 70 70 51 70 51 68 1 1 1 75 75 75</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="354">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50 69 69 69 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="354">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 60 60 60 60 60 61 61 61 61 61 63 63 63 63 63 63 68 68 68 68 68 68 69 69 69 69 69 69 69 69 69 69 69 69 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 58 58 58 58 58 59 59 59 59 59 62 62 62 62 62 62 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 58 58 58 58 58 59 59 59 59 59 66 66 66 66 66 66 70 70 70 70 70 70 57 57 57 57 57 57 57 57 57 57 57 57 60 60 60 60 60 61 61 61 61 61 65 65 65 65 65 65 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="354">4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 55 59 62 64 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 56 59 66 70 4 4 4 4 4 4 4 4 4 4 35 35 35 35 35 35 50 50 50 50 50 50 71 75 71 75 71 75 71 75 71 75 71 75 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 3 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 3 3 3 3 3 3 3 3 3 3 35 35 35 35 35 35 40 40 40 40 40 40 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 2 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 2 2 2 2 2 2 2 2 2 2 45 45 45 45 45 45 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 1 1 1 1 1 1 1 1 1 1 40 40 40 40 40 40 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="354">-67.0102 64.3817 -29.1786 148.9844 -118.7763 -28.3012 103.0908 9.5305 -172.3066 -80.0673 147.0259 -81.5821 -175.1424 3.0205 95.2598 -115.2335 16.1585 -77.4018 100.7612 -166.9995 60.7425 -167.8655 98.5742 -83.2629 8.9765 66.5682 -64.3934 29.2338 119.6302 -149.3511 29.2795 -101.6821 -8.055 82.3414 173.3602 114.7009 -16.2607 77.3665 167.7629 -101.2184 -147.4161 81.6224 175.2495 -94.3541 -3.3353 -60.8177 168.2207 -98.1521 -7.7557 83.263 -40.0275 -83.8195 4.1175 -171.9714 95.7058 38.234 80.6629 -4.1007 170.2182 -97.2966 -4.2508 -45.4902 -46.4444 37.8238 -135.6786 131.3869 45.4191 4.1255 47.3798 -39.4981 135.418 -131.7623 -139.2548 -13.7894 -45.1272 80.3383 -131.7928 -6.3273 -52.7939 72.6715 138.218 -96.3165 37.7481 163.2136 67.2591 -61.595 29.7297 -147.9562 118.9735 -62.8733 168.2727 -100.4026 81.9115 -11.1589 29.3134 -99.5406 -8.216 174.0981 81.0278 119.0063 -9.8478 81.4769 -96.209 170.7207 -147.7032 83.4427 174.7674 -2.9185 -95.9888 38.7801 -141.6809 139.1357 -41.3253 47.9807 -132.4802 130.2407 -50.2202 -42.2599 137.2792 -138.9301 40.609 -38.8573 97.6269 4.2706 -82.8808 -170.9279 39.5894 -95.8347 -4.3484 85.7961 173.1043 -3.0208 -48.6573 132.6373 40.6724 -49.0743 -136.1771 49.0239 3.4967 -133.1923 -39.5872 47.5186 135.2422 -68.7183 59.2996 -31.4444 -119.8881 146.9078 62.0941 -169.888 99.368 10.9243 -82.2799 -29.1219 98.896 8.152 -80.2917 -173.4958 147.0516 -84.9305 -175.6745 95.8818 2.6777 -121.7802 6.2377 -84.5063 -172.95 93.8459 -40.704 139.4409 -141.602 38.5429 -51.2046 128.9403 -133.2118 46.933 136.3718 -43.4833 41.2234 -138.6317 38.9625 -96.7438 -4.2816 83.4438 172.1395 -40.3341 95.302 4.3245 -86.5693 -173.7026 -49.1686 -2.27 133.6467 41.0158 -46.7922 -135.2016 3.9533 50.8683 -131.8365 -40.4567 50.069 137.0869 -32.8061 143.6155 -129.0845 47.3371 -39.234 137.1876 -123.8675 52.5541 50.3173 -133.2611 146.7739 -36.8045 40.6858 -94.9569 84.3632 -4.2558 173.3101 -39.5314 95.4727 -83.1681 4.3265 -171.9614 3.2885 47.6369 -131.7951 46.7709 -40.592 135.4179 -48.7043 -3.9448 131.6981 -47.4768 40.9157 -136.2587 0.3186 -179.2802 179.8595 0.2608 -1.7987 178.6615 178.6279 -0.9119 179.9338 0.2955 0.3421 -179.2962 179.2516 -0.2087 -0.3867 -179.847 179.2088 -0.4424 -0.2607 -179.912 -178.5349 1.0045 1.7896 -178.671 -0.3224 179.2159 -179.893 -0.3547 1.587 -178.5585 -178.8125 1.042 -179.8679 -0.3066 -0.3379 179.2234 -179.1241 0.2882 0.4372 179.8495 -178.7447 0.3933 0.6779 179.8159 178.7935 -1.0617 -2.0063 178.1385 -0.8669 179.1129 -179.5064 0.4734 -2.5978 -179.0472 176.145 -0.3044 179.9517 -0.0986 -0.0688 179.8808 -179.7361 -0.4181 0.2135 179.5314 -179.07 0.6068 0.2595 179.9363 -176.6416 -0.2453 3.0579 179.4542 -93.7414 148.1232 25.0182 85.1539 -32.9815 -156.0864 179.2548 0.5127 -174.988 3.7612 149.0874 26.0843 -92.707 -32.5119 -155.5149 85.6938 175.9144 -2.2689 -179.9763 -1.7906 33.422 -84.6749 156.4685 -147.9661 93.9369 -24.9196 178.374 -0.055 -174.6657 3.7564 -97.0898 145.0103 22.087 81.4075 -36.4924 -159.4156 175.4682 -2.8336 179.7991 -1.8902 56.1218 178.3456 -62.3368 -68.6837 53.5402 172.8577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="354">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="219">0.00010 0.00013 0.00013 0.00026 0.00082 0.00091 0.00174 0.00340 0.00386 0.00414 0.00429 0.00470 0.00489 0.00529 0.00535 0.00542 0.00591 0.00609 0.00669 0.00722 0.00915 0.01014 0.01069 0.01167 0.01279 0.01391 0.01419 0.01519 0.01540 0.01583 0.01591 0.01696 0.01718 0.01723 0.01773 0.01897 0.01946 0.01971 0.02002 0.02024 0.02060 0.02316 0.02375 0.02409 0.02428 0.02493 0.02513 0.02537 0.02586 0.02633 0.02656 0.02764 0.02922 0.02958 0.02982 0.02988 0.02995 0.03005 0.03079 0.03242 0.03339 0.03416 0.03452 0.03460 0.03655 0.03848 0.04173 0.04604 0.04781 0.04838 0.05323 0.05355 0.05361 0.05366 0.05370 0.05622 0.05628 0.05631 0.05634 0.05746 0.06144 0.06251 0.06356 0.06464 0.07013 0.07542 0.07613 0.07730 0.07806 0.07948 0.08292 0.08631 0.08812 0.09167 0.09432 0.09566 0.09771 0.09850 0.10157 0.10554 0.10556 0.10566 0.10572 0.10760 0.10992 0.11022 0.11076 0.11171 0.11788 0.11923 0.11993 0.11999 0.12003 0.12103 0.12118 0.12130 0.12144 0.12234 0.12461 0.12518 0.12540 0.12550 0.12846 0.12963 0.12969 0.12990 0.13038 0.13042 0.13099 0.13141 0.13439 0.13465 0.13484 0.13494 0.13703 0.14848 0.15408 0.15630 0.18298 0.18445 0.18669 0.18887 0.19011 0.19103 0.19141 0.19172 0.19189 0.20325 0.20391 0.20477 0.20594 0.20725 0.20830 0.21478 0.21667 0.21747 0.21862 0.28725 0.28777 0.29128 0.29172 0.29843 0.29952 0.30042 0.33620 0.33854 0.33870 0.33879 0.33885 0.34094 0.34712 0.34807 0.34819 0.34823 0.34920 0.34931 0.34938 0.34959 0.35188 0.36086 0.36094 0.36138 0.36324 0.36346 0.36351 0.36423 0.36440 0.36449 0.36466 0.36630 0.36830 0.36832 0.36872 0.36907 0.36972 0.42639 0.42824 0.42920 0.43467 0.43652 0.43811 0.48247 0.48495 0.48639 0.49360 0.49449 0.50480 0.50529 0.50833 0.50962 0.51092 0.51612 0.52196 0.52256 0.54134 0.54474 0.54506 0.54778 0.55105</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 81.47 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244705 0.00001840 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001786 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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2.22847 1.92647 1.89038 1.93103 1.88553 1.93436 1.89466 2.03506 2.02543 2.22234 1.89325 1.92561 1.93231 1.88274 1.89564 1.93291 2.09442 2.09572 2.09301 2.09724 2.08964 2.09631 2.08109 2.10689 2.09353 1.69445 1.71887 1.70634 1.71780 2.20594 2.09179 2.13378 2.13314 2.13921 2.12554 2.08701 2.04214 1.89794 1.92115 2.19919 1.92384 1.91345 1.85312 1.93382 1.91040 1.92763 3.10379 2.93893 2.95008 3.17157 3.02098 2.98745 3.17501 3.02042 3.02750 3.11683 3.02108 3.03830 3.14985 3.08356 3.22334 3.15051 3.08969 3.17362 3.13818 3.20828 3.11714 3.15340 3.17021 3.10126 -1.16953 1.12374 -0.50933 2.60023 -2.07333 -0.49411 1.79917 0.16610 -3.00753 -1.39791 2.56574 -1.42417 -3.05724 0.05232 1.66194 -2.01079 0.28249 -1.35058 1.75898 -2.91458 1.06041 -2.92950 1.72061 -1.45301 0.15661 1.16189 -1.12396 0.51026 2.08786 -2.60687 0.51102 -1.77483 -0.14061 1.43699 3.02544 2.00160 -0.28425 1.34997 2.92757 -1.76716 -2.57254 1.42480 3.05902 -1.64657 -0.05812 -1.06134 2.93600 -1.71297 -0.13537 1.45308 -0.69855 -1.46266 0.07176 -3.00165 1.67067 0.66753 1.40811 -0.07147 2.97124 -1.69789 -0.07357 -0.79300 -0.80997 0.66090 -2.36754 2.29379 0.79253 0.07217 0.82688 -0.68909 2.36388 -2.29976 -2.42965 -0.24041 -0.78674 1.40250 -2.29927 -0.11003 -0.92040 1.26883 2.41355 -1.68040 0.65952 2.84876 1.17410 -1.07494 0.51909 -2.58217 2.07686 -1.09739 2.93676 -1.75240 1.42953 -0.19463 0.51165 -1.73739 -0.14336 3.03857 1.41441 2.07720 -0.17183 1.42219 -1.67906 2.97996 -2.57804 1.45611 3.05014 -0.05112 -1.67528 0.67558 -2.47388 2.42734 -0.72212 0.83636 -2.31309 2.27206 -0.87740 -0.73876 2.39497 -2.42578 0.70795 -0.67828 1.70382 0.07445 -1.44670 -2.98338 0.69114 -1.67263 -0.07581 1.49750 3.02116 -0.05239 -0.84886 2.31546 0.71028 -0.85609 -2.37617 0.85607 0.06121 -2.32445 -0.69073 0.82961 2.36064 -1.19931 1.03530 -0.54872 -2.09247 2.56426 1.08382 -2.96475 1.73442 0.19067 -1.43580 -0.50834 1.72627 0.14226 -1.40149 -3.02796 2.56657 -1.48201 -3.06602 1.67341 0.04695 -2.12545 0.10917 -1.47485 -3.01860 1.63812 -0.71129 2.43260 -2.47235 0.67154 -0.89455 2.24935 -2.32584 0.81805 2.37925 -0.76004 0.71861 -2.42068 0.68010 -1.68859 -0.07464 1.45642 3.00413 -0.70401 1.66335 0.07539 -1.51088 -3.03165 -0.85827 -0.03990 2.33246 0.71556 -0.81693 -2.35964 0.06858 0.88738 -2.30145 -0.70644 0.87339 2.39212 -0.57268 2.50678 -2.25333 0.82614 -0.68491 2.39456 -2.16203 0.91744 0.87809 -2.32563 2.56137 -0.64235 0.71015 -1.65733 1.47246 -0.07418 3.02486 -0.69018 1.66628 -1.45175 0.07539 -3.00139 0.05763 0.83171 -2.30022 0.81652 -0.70832 2.36361 -0.85040 -0.06907 2.29841 -0.82886 0.71382 -2.37838 0.00560 -3.12900 3.13913 0.00453 -0.03126 3.11819 3.11783 -0.01591 3.14045 0.00517 0.00598 -3.12931 3.12855 -0.00363 -0.00673 -3.13891 3.12783 -0.00775 -0.00451 -3.14009 -3.11618 0.01755 0.03101 -3.11844 -0.00558 3.12796 -3.13977 -0.00624 0.02741 -3.11650 -3.12107 0.01821 -3.13927 -0.00533 -0.00588 3.12806 -3.12630 0.00505 0.00764 3.13899 -3.11966 0.00682 0.01187 3.13835 3.12078 -0.01851 -0.03483 3.10907 -0.01515 3.12611 -3.13300 0.00826 -0.04499 -3.12494 3.07466 -0.00529 3.14072 -0.00174 -0.00122 3.13951 -3.13698 -0.00727 0.00374 3.13345 -3.12536 0.01059 0.00455 3.14050 -3.08333 -0.00430 0.05302 3.13205 -1.63982 2.58180 0.43326 1.48251 -0.57906 -2.72760 3.12868 0.00903 -3.05477 0.06501 2.59839 0.45163 -1.62201 -0.57110 -2.71786 1.49168 3.07024 -0.03966 -3.14139 -0.03144 0.58592 -1.47504 2.73345 -2.57981 1.64241 -0.43228 3.11353 -0.00075 -3.04850 0.06565 -1.67676 2.54762 0.40164 1.43821 -0.62059 -2.76657 3.06150 -0.05002 3.13926 -0.03226 0.97718 3.11042 -1.09031 -1.20042 0.93281 3.01527</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000002 0.025012 0.002447</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.762727e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:natoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1105141067</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0972446 0.0659351 0.0644961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 71253 NPrTT= 275659 LenC2= 59726 LenP2D= 144950.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 839 RedAO= T EigKep= 4.12D-04 NBF= 839</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 839</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 861 854 855 861 861 MxSgAt= 75 MxSgA2= 75.</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="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">-6317.35272051948</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-6317.35272052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.228059201674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.502101613035e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243692328408e+04</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=  3355443200 LenX=  3353781527 LenY=  3352972427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    75.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     76 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">23114 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 3355443200 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 960000000 NMat= 39 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 228 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 0 Test12= 2.54D-13 1.00D-09 XBig12= 1.64D+03 6.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 1 Test12= 2.54D-13 1.00D-09 XBig12= 1.48D+03 6.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">228 vectors produced by pass 2 Test12= 2.54D-13 1.00D-09 XBig12= 2.74D+01 8.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">225 vectors produced by pass 3 Test12= 2.54D-13 1.00D-09 XBig12= 5.38D-01 8.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">225 vectors produced by pass 4 Test12= 2.54D-13 1.00D-09 XBig12= 3.38D-03 4.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">225 vectors produced by pass 5 Test12= 2.54D-13 1.00D-09 XBig12= 1.35D-05 3.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 6 Test12= 2.54D-13 1.00D-09 XBig12= 5.54D-08 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 7 Test12= 2.54D-13 1.00D-09 XBig12= 2.48D-10 7.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 2.54D-13 1.00D-09 XBig12= 1.27D-12 5.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.54D-13 1.00D-09 XBig12= 6.99D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1552 with 228 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 573.49 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">689.214 -2.311 497.789 26.959 -0.722 533.469</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">866.982 -2.460 681.139 30.692 6.977 780.800</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00000 0.00197 0.04310 0.01525 0.00001 0.00001 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00000 0.00011 0.00004 0.00034 0.00001 -0.00011 0.00001 0.00007 0.00001 -0.00041 0.00000 0.00024 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00011 0.00000 0.00233 -0.00146 0.00044 0.00006 0.00001 0.00010 -0.00019 -0.00001 0.00002 0.00000 -0.00035 -0.00012 -0.00000 -0.00001 0.00007 0.00049 -0.00059 0.00011 -0.00003 -0.00004 0.00152 0.00819 -0.00192 0.01939 0.00099 0.00208 0.02115 0.00443 0.00105 -0.00212 0.00086 0.00260 0.00110 0.00082 0.01279 0.00165 -0.00023 0.00031 -0.00017 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00038 2.08517 45.59431 16.13622 0.01467 0.05599 0.13945 -0.02666 -0.06296 0.01363 0.05274 0.01318 -0.03102 -0.01558 0.12083 0.16776 0.37864 0.05821 -0.12675 0.04121 0.07619 0.03854 -0.45984 0.01756 0.26621 0.02466 0.00812 -0.00032 0.00092 0.02071 -0.11306 -0.03682 -0.12031 0.00605 2.61679 -1.64193 1.97861 0.28178 0.06390 0.11161 -0.20862 -0.05076 0.08861 0.00552 -0.39824 -0.13780 -0.00091 -0.05566 0.31653 0.54773 -0.66401 0.48978 -0.12524 -0.18824 0.49158 2.64536 -0.62069 -11.75665 -0.60103 -1.26141 -12.82138 -2.68417 -0.63693 1.28670 -0.52223 -1.57511 -0.66422 -0.49952 -7.75087 -1.00308 -0.25344 1.38151 -0.77620 0.43430 2.39697</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00014 0.74404 16.26918 5.75780 0.00523 0.01998 0.04976 -0.00951 -0.02247 0.00486 0.01882 0.00470 -0.01107 -0.00556 0.04312 0.05986 0.13511 0.02077 -0.04523 0.01470 0.02718 0.01375 -0.16408 0.00626 0.09499 0.00880 0.00290 -0.00011 0.00033 0.00739 -0.04034 -0.01314 -0.04293 0.00216 0.93373 -0.58588 0.70602 0.10055 0.02280 0.03983 -0.07444 -0.01811 0.03162 0.00197 -0.14210 -0.04917 -0.00032 -0.01986 0.11295 0.19545 -0.23693 0.17477 -0.04469 -0.06717 0.17541 0.94393 -0.22148 -4.19506 -0.21446 -0.45010 -4.57499 -0.95778 -0.22727 0.45913 -0.18635 -0.56204 -0.23701 -0.17824 -2.76570 -0.35792 -0.09043 0.49296 -0.27697 0.15497 0.85530</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00013 0.69554 15.20862 5.38246 0.00489 0.01868 0.04651 -0.00889 -0.02100 0.00455 0.01759 0.00440 -0.01035 -0.00520 0.04031 0.05596 0.12630 0.01942 -0.04228 0.01374 0.02541 0.01286 -0.15339 0.00586 0.08880 0.00823 0.00271 -0.00011 0.00031 0.00691 -0.03771 -0.01228 -0.04013 0.00202 0.87287 -0.54769 0.65999 0.09399 0.02132 0.03723 -0.06959 -0.01693 0.02956 0.00184 -0.13284 -0.04597 -0.00030 -0.01857 0.10558 0.18270 -0.22149 0.16337 -0.04177 -0.06279 0.16397 0.88240 -0.20704 -3.92160 -0.20048 -0.42076 -4.27675 -0.89534 -0.21246 0.42920 -0.17420 -0.52540 -0.22156 -0.16662 -2.58541 -0.33459 -0.08454 0.46082 -0.25891 0.14487 0.79954</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.155173 -0.000813 -0.204206 -0.007541 0.001981 0.003153 0.001019 0.000887 0.000574 0.000359 0.000214 0.000108 0.000128 -0.000318 0.002627 0.003095 0.001227 0.000919 0.000894 0.000373 0.000272 0.000144 0.000531 -0.000300 0.001717 0.000472 0.001550 0.000962 0.001432 0.000919 0.001400 0.000923 0.001856 0.000923 0.003713 -0.000851 -0.001285 -0.001035 -0.000552 -0.001649 -0.000536 -0.000412 -0.000490 -0.000447 -0.002213 -0.000653 -0.000541 -0.000517 -0.000456 -0.000177 -0.000892 -0.001169 -0.000440 -0.001032 0.002111 0.007429 -0.000376 -0.098607 0.014212 0.022585 0.203526 0.026055 0.036935 -0.000806 -0.001062 -0.008336 -0.000105 0.006739 -0.014836 0.008766 0.003883 0.003365 0.002774 0.000046 0.013159</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.100097 0.040757 0.184437 0.008602 -0.001015 -0.000973 -0.000412 -0.000396 -0.000497 -0.000243 -0.000246 -0.000293 -0.000783 -0.000643 -0.001741 -0.001019 -0.000403 -0.000403 -0.000965 -0.000244 -0.000183 -0.000301 -0.001310 -0.000831 -0.001526 -0.000480 -0.000866 -0.000418 -0.000730 -0.000494 -0.000796 -0.000437 -0.001624 -0.000723 0.006038 0.002102 0.002338 0.001147 0.001572 0.000086 -0.000080 -0.000122 0.000101 -0.000189 -0.000019 0.000023 0.000160 0.000371 -0.000106 0.004517 0.001625 0.001754 0.001090 0.000701 -0.001565 -0.003324 -0.001974 -0.014153 -0.042329 0.026848 -0.073478 0.001674 -0.015267 0.000876 -0.001617 0.014000 -0.003056 -0.007979 -0.009817 -0.000771 -0.000586 0.000060 -0.001626 -0.000672 -0.006054</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.055076 -0.039944 0.019770 -0.001061 -0.000966 -0.002180 -0.000606 -0.000491 -0.000077 -0.000115 0.000031 0.000186 0.000655 0.000961 -0.000886 -0.002075 -0.000824 -0.000516 0.000070 -0.000129 -0.000089 0.000157 0.000779 0.001132 -0.000191 0.000008 -0.000684 -0.000545 -0.000702 -0.000425 -0.000604 -0.000486 -0.000232 -0.000200 -0.009751 -0.001251 -0.001053 -0.000112 -0.001020 0.001563 0.000616 0.000534 0.000389 0.000635 0.002232 0.000630 0.000381 0.000146 0.000562 -0.004340 -0.000734 -0.000584 -0.000650 0.000331 -0.000546 -0.004104 0.002350 0.112760 0.028117 -0.049433 -0.130047 -0.027730 -0.021668 -0.000070 0.002679 -0.005664 0.003160 0.001240 0.024653 -0.007994 -0.003297 -0.003425 -0.001149 0.000626 -0.007105</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.019144 0.015431 0.181636 -0.039478 -0.001422 -0.002354 -0.000328 -0.000430 -0.000339 -0.000197 -0.000437 -0.000178 -0.000700 -0.000412 0.001815 0.002429 0.000367 0.000463 0.000472 0.000231 0.000466 0.000218 0.001072 0.000467 0.001367 0.002058 0.000708 0.000741 0.000033 0.000020 -0.000578 -0.000619 -0.000915 -0.001884 0.004809 -0.000926 -0.000373 -0.001128 -0.001325 0.000188 0.000069 0.000169 0.000023 0.000001 0.000152 -0.000103 0.000032 -0.000307 -0.000134 0.003585 0.000950 0.000457 0.001209 0.000824 -0.001177 0.003052 0.000280 -0.057876 0.015982 -0.046266 0.145150 0.032859 0.010960 -0.001472 -0.000326 -0.000817 -0.001505 -0.000654 -0.008172 -0.013231 -0.004997 -0.005635 -0.001596 -0.003394 0.004968</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.138477 0.041075 0.237781 0.043360 0.001401 0.000828 0.000623 0.000238 0.000548 0.000340 0.000739 0.000511 0.001306 0.001080 0.000592 0.000092 0.000577 0.000132 0.000526 0.000310 0.000789 0.000547 0.001475 0.001419 -0.002483 -0.002383 -0.001095 -0.000583 -0.000660 -0.000322 -0.001002 -0.000538 -0.002223 -0.002240 -0.004658 -0.000341 -0.000090 -0.000803 -0.000364 -0.000133 -0.000119 -0.000277 -0.000030 -0.000001 -0.000696 -0.000220 0.000039 -0.000265 -0.000236 0.000070 -0.000469 -0.000211 -0.000572 -0.000785 0.002917 0.004599 -0.003560 -0.129143 -0.038122 0.007599 0.041555 -0.011041 -0.015626 0.001808 -0.000311 0.001597 -0.002509 -0.019617 -0.005162 0.006400 0.004284 0.001682 0.002238 0.004086 0.000854</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.172332 -0.012490 0.021977 -0.012183 -0.000475 -0.000290 -0.000115 -0.000059 -0.000142 -0.000094 -0.000311 -0.000170 -0.000743 -0.000681 0.000495 0.000173 0.000107 0.000055 0.000239 0.000112 0.000339 0.000215 0.001177 0.000857 -0.000590 -0.001831 -0.000264 -0.000245 0.000007 0.000003 0.000274 0.000229 0.000682 0.001598 -0.001202 0.000895 0.001192 0.002006 0.000667 -0.001460 -0.000691 -0.000593 -0.000714 -0.000518 0.001992 0.001008 0.000830 0.000913 0.000666 -0.004880 -0.001384 -0.001323 -0.000932 -0.001906 -0.001081 0.001671 0.000033 0.115022 0.000427 0.028298 -0.016335 -0.014051 -0.004312 -0.001746 -0.001268 0.010290 0.003590 0.005735 0.030980 0.005394 -0.001962 -0.000884 -0.000626 -0.003626 0.000191</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">-0.2485 0.6865 -0.6833 0.5065 0.6934 0.5125 0.8257 -0.2187 -0.52</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2786 0.0413 0.2373</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.826 -1.011 -5.815</vector3>
                     <vector3 dictRef="g:coupling.g">2.436 -0.361 -2.075</vector3>
                     <vector3 dictRef="g:coupling.ten">2.277 -0.337 -1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5358 0.1693 0.8272 0.7772 -0.284 0.5615 0.33 0.9438 0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0691 0.0232 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.727 2.933 5.794</vector3>
                     <vector3 dictRef="g:coupling.g">-3.114 1.047 2.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.911 0.978 1.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8443 -0.2482 -0.475 0.2506 -0.6006 0.7592 0.4737 0.76 0.4449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3914 0.0809 0.3105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.423 10.212 39.211</vector3>
                     <vector3 dictRef="g:coupling.g">-17.635 3.644 13.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.486 3.406 13.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7678 0.37 -0.523 0.1012 0.7361 0.6693 0.6326 -0.5668 0.5277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0561 -0.0079 0.064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.084 -0.998 8.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.528 -0.356 2.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.363 -0.333 2.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4773 0.7322 -0.4859 -0.0843 0.5885 0.8041 0.8747 -0.3429 0.3426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.196 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2259 -0.1891 0.9556 0.3645 0.8933 0.263 0.9034 -0.4077 0.1329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 -1.077 2.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.384 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.359 0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3194 0.0107 0.9476 0.1919 0.9799 0.0537 0.928 -0.199 0.315</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.065 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.023 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.058</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">-0.3064 -0.6146 0.7269 0.112 0.735 0.6687 0.9453 -0.2863 0.1564</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.275 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.092 0.188</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">0.3038 0.9508 -0.0601 -0.4352 0.1947 0.879 0.8475 -0.2409 0.473</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.017 0.044</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">0.4316 0.8257 -0.3631 -0.2764 0.5043 0.8181 0.8587 -0.2527 0.4459</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7061 0.2664 -0.6561 0.0837 0.8886 0.451 0.7032 -0.3734 0.6051</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.06 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.6979 0.5386 -0.472 -0.2712 0.8087 0.5219 0.6628 -0.2363 0.7105</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.183 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4241 0.9033 0.0646 -0.6758 0.2682 0.6865 0.6028 -0.3348 0.7242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.124 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.093</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">0.8524 0.3956 -0.3419 -0.2221 0.8659 0.4482 0.4733 -0.3061 0.826</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.475 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.169 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.158 0.326</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">-0.3131 0.933 -0.1775 -0.2165 0.1119 0.9698 0.9247 0.3421 0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.129 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.046 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.043 0.152</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">-0.3215 0.7283 -0.6052 -0.2727 0.5408 0.7957 0.9068 0.4208 0.0248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.193 -1.061 2.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.379 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.354 0.752</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">-0.2501 -0.0205 0.968 -0.2 0.9793 -0.0309 0.9473 0.2013 0.249</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.065 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.023 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.065</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">-0.2359 0.8735 -0.4257 -0.2057 0.3833 0.9004 0.9498 0.3 0.0892</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.279 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2025 0.9732 -0.1088 -0.441 0.0086 0.8975 0.8744 0.2297 0.4274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.025 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.009 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.008 0.057</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">-0.243 0.9556 -0.1665 -0.4428 0.0435 0.8956 0.8631 0.2914 0.4125</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.148 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.107</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">-0.6427 0.077 0.7623 -0.2586 0.9147 -0.3105 0.7212 0.3967 0.568</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.051</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">0.7326 -0.3378 -0.5909 0.0707 0.9012 -0.4276 0.6769 0.2715 0.6841</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.206 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.242 0.9312 -0.2725 0.7381 -0.0056 -0.6746 0.6298 0.3644 0.686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.111 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.04 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.037 0.123</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">0.6213 0.5346 -0.5729 -0.606 0.7913 0.0813 0.4968 0.2966 0.8156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.587 1.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.21 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.196 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.541 0.7005 -0.4655 0.252 0.663 0.7049 0.8024 0.264 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.219 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.078 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.073 0.171</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">0.7518 -0.2605 0.6058 -0.1545 0.8235 0.5459 0.6411 0.5039 -0.5788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -1.109 2.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.396 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.37 0.755</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">0.4211 -0.2505 0.8717 -0.1179 0.9378 0.3265 0.8993 0.2402 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.14 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.468 -0.5163 0.7172 -0.1188 0.7675 0.63 0.8757 0.38 -0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.391 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.14 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.131 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">0.2731 -0.0965 0.9571 0.014 0.9952 0.0964 0.9619 0.0129 -0.2732</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.098 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.035 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.033 0.073</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">0.1833 -0.608 0.7725 0.125 0.7938 0.5952 0.9751 0.0125 -0.2215</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.261 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2916 -0.33 0.8978 0.3264 0.9166 0.2309 0.8991 -0.2257 -0.375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0853 0.7712 -0.6308 0.4527 0.534 0.7141 0.8876 -0.3465 -0.3036</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.35 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</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">0.0092 0.93 -0.3674 0.569 0.2973 0.7667 0.8223 -0.2161 -0.5264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.217 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.072 0.158</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">-0.0407 0.7371 -0.6745 0.72 0.4897 0.4917 0.6928 -0.4656 -0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -1.008 2.118</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.36 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.336 0.707</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">0.3032 -0.0182 0.9527 0.6992 -0.6751 -0.2354 0.6475 0.7375 -0.192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 6.0E-4 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 0.086 1.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.031 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.029 0.473</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">0.2564 -0.1703 0.9514 0.9271 0.3217 -0.1923 -0.2733 0.9314 0.2403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.148 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.053 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.049 0.117</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">-0.2284 -0.3137 0.9216 0.969 0.0185 0.2465 -0.0944 0.9493 0.2997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.702 1.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.25 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.234 0.49</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">-0.2026 -0.6319 0.7481 0.926 0.1249 0.3562 -0.3185 0.7649 0.5599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.848 -0.798 1.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.285 0.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.283 -0.266 0.549</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">0.6994 0.1652 0.6954 -0.5751 -0.4476 0.6848 -0.4244 0.8788 0.2181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.655 -0.614 1.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.219 0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.205 0.423</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9932 -0.1161 -0.0115 0.1047 0.8436 0.5267 -0.0514 -0.5243 0.85</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.108 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.038 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.036 0.111</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">0.9921 0.0325 0.1208 -0.0907 0.8521 0.5155 -0.0862 -0.5224 0.8483</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9397 -0.3368 0.0594 0.2527 0.801 0.5427 -0.2304 -0.495 0.8378</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.251 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.09 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9871 0.1061 0.1202 -0.1582 0.7668 0.6221 -0.0261 -0.6331 0.7736</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.258 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.999 -0.0411 -0.0192 0.0454 0.8997 0.4341 -6.0E-4 -0.4345 0.9007</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.234 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9309 -0.2649 0.2514 0.3532 0.8284 -0.4347 -0.0931 0.4935 0.8648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.134 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.048 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.045 0.154</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">-0.5294 0.644 -0.5523 0.8406 0.4864 -0.2385 -0.115 0.5905 0.7988</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.087 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0637 0.7495 -0.6589 0.9975 -0.068 0.0191 0.0305 0.6585 0.752</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.103 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.097 -0.6752 0.7312 0.9704 0.0992 0.2203 -0.2213 0.7309 0.6456</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.325 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4977 0.6866 -0.5299 0.8485 0.5123 -0.1331 -0.1801 0.5159 0.8375</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2472 0.4458 0.8603 0.8933 -0.2392 0.3806 0.3755 0.8626 -0.3391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0011 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.924 -0.149 1.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.053 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.05 0.358</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">0.1552 0.3727 0.9149 0.944 -0.329 -0.0261 0.2912 0.8677 -0.4029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.162 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.058 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.054 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9876 -0.0959 0.1241 -0.073 0.4193 0.9049 0.1388 0.9028 -0.4071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.63 1.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.225 0.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.21 0.431</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">0.8125 -0.2139 0.5423 -0.3645 0.5396 0.7589 0.4549 0.8143 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.554 1.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.198 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.185 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5055 0.4604 0.7297 0.8139 -0.5353 -0.2261 0.2865 0.7082 -0.6453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.724 1.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.258 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.241 0.493</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">-0.4071 0.4107 0.8158 0.4268 0.8752 -0.2276 0.8075 -0.2555 0.5316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.072 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.248 -0.3036 0.92 -0.3306 0.9191 0.2141 0.9106 0.2511 0.3283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.004 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.156 0.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.055 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.052 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7974 -0.2629 0.5431 0.2059 0.9646 0.1646 -0.5672 -0.0194 0.8234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0019 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.074 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.026 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.9084 0.0317 0.4169 0.1633 0.891 -0.4236 -0.3849 0.4528 0.8042</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1599 -0.0794 0.2393</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.57 5.748 -17.318</vector3>
                     <vector3 dictRef="g:coupling.g">4.128 2.051 -6.179</vector3>
                     <vector3 dictRef="g:coupling.ten">3.859 1.917 -5.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.343 0.9227 -0.1762 0.6787 0.3731 0.6326 -0.6494 -0.0974 0.7542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0484 -0.0125 0.0609</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.499 0.907 -4.406</vector3>
                     <vector3 dictRef="g:coupling.g">1.248 0.324 -1.572</vector3>
                     <vector3 dictRef="g:coupling.ten">1.167 0.303 -1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.2905 -0.4107 0.8643 0.6934 0.5321 0.4859 -0.6594 0.7404 0.1302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0654 -0.0076 0.073</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.735 0.55 -5.284</vector3>
                     <vector3 dictRef="g:coupling.g">1.689 0.196 -1.886</vector3>
                     <vector3 dictRef="g:coupling.ten">1.579 0.183 -1.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3315 0.6457 0.6879 0.2142 -0.6586 0.7214 0.9188 0.3865 0.08</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1654 -0.1028 0.2682</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.969 7.438 -19.407</vector3>
                     <vector3 dictRef="g:coupling.g">4.271 2.654 -6.925</vector3>
                     <vector3 dictRef="g:coupling.ten">3.992 2.481 -6.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0654 0.4223 0.9041 -0.6041 0.7044 -0.3727 0.7942 0.5705 -0.209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0191 0.0526</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.424 1.38 -3.804</vector3>
                     <vector3 dictRef="g:coupling.g">0.865 0.492 -1.357</vector3>
                     <vector3 dictRef="g:coupling.ten">0.808 0.46 -1.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.2088 0.1758 0.962 -0.2312 0.9647 -0.1262 0.9503 0.1961 -0.242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0173 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.87 1.254 -3.124</vector3>
                     <vector3 dictRef="g:coupling.g">0.667 0.447 -1.115</vector3>
                     <vector3 dictRef="g:coupling.ten">0.624 0.418 -1.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.7822 0.0204 -0.6227 0.4024 0.7465 0.53 -0.4756 0.6651 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.165 0.084 -0.249</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 0.03 -0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 0.028 -0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.3549 0.8979 0.2605 0.9334 -0.356 -0.0447 -0.0526 -0.259 0.9644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.153 0.067 -0.22</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 0.024 -0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">0.051 0.022 -0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.5318 -0.335 0.7778 0.8469 -0.2053 0.4906 -0.0046 0.9196 0.3929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0072 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.81 0.522 -1.331</vector3>
                     <vector3 dictRef="g:coupling.g">0.289 0.186 -0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">0.27 0.174 -0.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.087 0.9168 -0.3897 0.9025 0.0931 0.4205 -0.4218 0.3883 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0014 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.342 0.103 -0.445</vector3>
                     <vector3 dictRef="g:coupling.g">0.122 0.037 -0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">0.114 0.034 -0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.5718 -0.3943 0.7194 0.3552 0.9094 0.2161 0.7395 -0.132 -0.6601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0069 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.266 0.497 -1.763</vector3>
                     <vector3 dictRef="g:coupling.g">0.452 0.177 -0.629</vector3>
                     <vector3 dictRef="g:coupling.ten">0.422 0.166 -0.588</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.309 0.8378 -0.4501 0.94 -0.197 0.2787 -0.1448 0.5092 0.8484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 -0.0147 0.0441</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.133 1.06 -3.193</vector3>
                     <vector3 dictRef="g:coupling.g">0.761 0.378 -1.139</vector3>
                     <vector3 dictRef="g:coupling.ten">0.711 0.354 -1.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">-0.4625 -0.5886 0.6631 0.3135 0.591 0.7433 0.8293 -0.5516 0.0889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.001 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.248 0.073 -1.321</vector3>
                     <vector3 dictRef="g:coupling.g">0.445 0.026 -0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">0.416 0.024 -0.441</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">-0.4818 -0.1499 0.8633 0.3709 0.8577 0.356 0.7939 -0.4917 0.3577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0036 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.718 -0.478 1.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.171 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.159 0.399</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">0.59 0.669 -0.452 0.1563 0.4545 0.8769 0.7921 -0.5881 0.1636</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.301 -1.912 4.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.821 -0.682 1.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.768 -0.638 1.405</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">-0.4787 -0.5934 0.6471 -0.0532 0.7553 0.6533 0.8764 -0.2783 0.3931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.19 -1.096 2.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.391 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.366 0.763</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">0.7809 0.1445 -0.6078 0.2265 0.8412 0.491 0.5822 -0.5211 0.6242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0037 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.007 -1.975 3.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 -0.705 1.421</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.659 1.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_C.01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT557258.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  2 16:55:18 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.19585061e-01 -5.00593293e-01 -1.07123916e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.89214198e+02 -2.31138649e+00 4.97789001e+02 2.69593195e+01 -7.21952177e-01 5.33469408e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.7159 -0.0025 0.0027 0.0043 3.0199 4.9985 27.9222 30.6737 34.5099</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="219">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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">816.1387000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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">2-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Stability</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">stable=opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=chloroform)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.552226"
                        y3="0.156673"
                        z3="1.925182">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.821582"
                        y3="1.4535"
                        z3="-0.117542">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.804761"
                        y3="-1.361606"
                        z3="0.093951">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.303845"
                        y3="-0.013926"
                        z3="-0.899366">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.630103"
                        y3="1.754475"
                        z3="0.299387">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.27764"
                        y3="1.724479"
                        z3="1.330462">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.973837"
                        y3="1.907804"
                        z3="-0.037174">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.720649"
                        y3="2.008909"
                        z3="0.751769">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.33505"
                        y3="1.919873"
                        z3="-1.387883">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.380221"
                        y3="2.037285"
                        z3="-1.682322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.33615"
                        y3="1.771378"
                        z3="-2.354847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.57281"
                        y3="1.762614"
                        z3="-3.419873">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.014415"
                        y3="1.620858"
                        z3="-1.939716">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.187422"
                        y3="1.487971"
                        z3="-2.637116">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.602658"
                        y3="-1.640555"
                        z3="0.543188">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.253641"
                        y3="-1.513294"
                        z3="1.567603">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.944313"
                        y3="-1.831593"
                        z3="0.218809">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.692632"
                        y3="-1.863153"
                        z3="1.012074">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.301641"
                        y3="-1.969373"
                        z3="-1.125946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.345519"
                        y3="-2.118048"
                        z3="-1.410598">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.301439"
                        y3="-1.904346"
                        z3="-2.10062">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.535785"
                        y3="-1.992493"
                        z3="-3.162482">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.981143"
                        y3="-1.710493"
                        z3="-1.699146">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.152101"
                        y3="-1.629657"
                        z3="-2.402043">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.809618"
                        y3="1.223964"
                        z3="-0.338335">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="3.159027"
                        y3="2.094556"
                        z3="-0.433485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="5.160175"
                        y3="1.312335"
                        z3="-0.001193">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="5.612737"
                        y3="2.290801"
                        z3="0.166868">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="5.907595"
                        y3="0.134393"
                        z3="0.114604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="6.967088"
                        y3="0.1729"
                        z3="0.376492">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="5.274082"
                        y3="-1.091699"
                        z3="-0.109712">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="5.81631"
                        y3="-2.034774"
                        z3="-0.026302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="3.917021"
                        y3="-1.10075"
                        z3="-0.43259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="3.356197"
                        y3="-2.019441"
                        z3="-0.605827">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.62993"
                        y3="2.801632"
                        z3="2.458903">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.891021"
                        y3="4.023161"
                        z3="3.316916">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="0.001445"
                        y3="4.669262"
                        z3="3.281614">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.056736"
                        y3="3.729117"
                        z3="4.361893">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.746706"
                        y3="4.591748"
                        z3="2.930744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="0.700369"
                        y3="2.353139"
                        z3="-2.339793">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="0.950691"
                        y3="3.319691"
                        z3="-3.479915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.019701"
                        y3="3.348049"
                        z3="-3.729187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="0.583104"
                        y3="4.322017"
                        z3="-3.225187">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="0.401654"
                        y3="2.961367"
                        z3="-4.366089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="0.720988"
                        y3="-2.572332"
                        z3="-1.970886">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a46"
                        x3="1.039883"
                        y3="-3.750649"
                        z3="-2.868213">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="0.119996"
                        y3="-4.286781"
                        z3="-3.136902">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.689162"
                        y3="-4.445078"
                        z3="-2.310261">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="1.574831"
                        y3="-3.418601"
                        z3="-3.76714">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.636137"
                        y3="-2.394001"
                        z3="2.803657">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.921002"
                        y3="-3.504517"
                        z3="3.794429">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.138808"
                        y3="-4.274385"
                        z3="3.691188">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.888023"
                        y3="-3.975416"
                        z3="3.571186">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.90352"
                        y3="-3.12168"
                        z3="4.822803">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.67768"
                        y3="1.623813"
                        z3="-0.639121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.64993"
                        y3="-1.593284"
                        z3="-0.402714">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a57"
                        x3="3.209854"
                        y3="0.036082"
                        z3="-0.544552">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.233813"
                        y3="0.138894"
                        z3="1.15843">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.534979"
                        y3="-0.043681"
                        z3="-1.19279">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a60"
                        x3="0.992836"
                        y3="1.339167"
                        z3="0.362762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a61"
                        x3="1.036664"
                        y3="-1.186447"
                        z3="0.55497">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a62"
                        x3="-1.026807"
                        y3="2.860932"
                        z3="1.256488">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a63"
                        x3="-0.013739"
                        y3="1.840619"
                        z3="3.032741">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.269472"
                        y3="2.634068"
                        z3="-1.569074">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a65"
                        x3="1.466502"
                        y3="1.341498"
                        z3="-2.287878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.256983"
                        y3="-2.729818"
                        z3="-1.174349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a67"
                        x3="1.475312"
                        y3="-1.55744"
                        z3="-2.082343">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a68"
                        x3="-0.018099"
                        y3="-1.376624"
                        z3="3.250122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a69"
                        x3="2.552398"
                        y3="0.210094"
                        z3="2.701279">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a70"
                        x3="-1.018775"
                        y3="-2.600893"
                        z3="1.608189">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="3.147151"
                        y3="-1.05038"
                        z3="3.064397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="3.133919"
                        y3="-1.738193"
                        z3="2.206593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="4.175959"
                        y3="-0.885618"
                        z3="3.417091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="2.527377"
                        y3="-1.459501"
                        z3="3.869786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="3.12231"
                        y3="0.677772"
                        z3="2.065926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C24H31Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">816.1387000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c11-44-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ru_ch4_2_re_for_opt.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) geom=check gues</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/8=-3,42=1,46=1/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,17=40,38=6,53=7/8(-2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:natoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1105141067</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0972446 0.0659351 0.0644961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 71253 NPrTT= 275659 LenC2= 59726 LenP2D= 144950.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 839 RedAO= T EigKep= 4.12D-04 NBF= 839</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 839</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 861 854 855 861 861 MxSgAt= 75 MxSgA2= 75.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5748 -1.2724 -2.7228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.5517 -281.0423 -279.3451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9504 21.1078 -2.8253</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">67.7613 -34.7293 -33.0321 -1.9504 21.1078 -2.8253</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">147.6458 -21.0096 -130.4480 103.8017 -10.8276 -17.9469 2.0512 -20.0599 -16.5553 -9.2692</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9707.8288 -6697.8561 -6263.9980 73.9849 51.2618 46.8544 171.6131 -308.3378 -7.0615 -3039.0242 -2998.4787 -1908.5230 23.6025 -196.7954 -9.3822</array>
                  </list>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <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">-6317.35272051949</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-6317.35272052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.228059219695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.502101614340e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243692327911e+04</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=  3355443200 LenX=  3353781527 LenY=  3352972427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00000 0.00197 0.04310 0.01525 0.00001 0.00001 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00000 0.00011 0.00004 0.00034 0.00001 -0.00011 0.00001 0.00007 0.00001 -0.00041 0.00000 0.00024 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00011 0.00000 0.00233 -0.00146 0.00044 0.00006 0.00001 0.00010 -0.00019 -0.00001 0.00002 0.00000 -0.00035 -0.00012 -0.00000 -0.00001 0.00007 0.00049 -0.00059 0.00011 -0.00003 -0.00004 0.00152 0.00819 -0.00192 0.01939 0.00099 0.00208 0.02115 0.00443 0.00105 -0.00212 0.00086 0.00260 0.00110 0.00082 0.01279 0.00165 -0.00023 0.00031 -0.00017 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00038 2.08515 45.59437 16.13626 0.01467 0.05599 0.13945 -0.02666 -0.06296 0.01363 0.05274 0.01318 -0.03102 -0.01558 0.12083 0.16776 0.37864 0.05821 -0.12675 0.04121 0.07619 0.03854 -0.45984 0.01755 0.26621 0.02466 0.00812 -0.00032 0.00092 0.02071 -0.11306 -0.03682 -0.12031 0.00605 2.61679 -1.64193 1.97861 0.28178 0.06390 0.11162 -0.20862 -0.05076 0.08861 0.00552 -0.39824 -0.13780 -0.00091 -0.05566 0.31653 0.54773 -0.66400 0.48978 -0.12524 -0.18824 0.49158 2.64536 -0.62069 -11.75666 -0.60103 -1.26142 -12.82139 -2.68418 -0.63693 1.28670 -0.52223 -1.57511 -0.66421 -0.49952 -7.75087 -1.00308 -0.25344 1.38151 -0.77620 0.43430 2.39697</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00014 0.74403 16.26920 5.75782 0.00523 0.01998 0.04976 -0.00951 -0.02247 0.00486 0.01882 0.00470 -0.01107 -0.00556 0.04312 0.05986 0.13511 0.02077 -0.04523 0.01470 0.02718 0.01375 -0.16408 0.00626 0.09499 0.00880 0.00290 -0.00011 0.00033 0.00739 -0.04034 -0.01314 -0.04293 0.00216 0.93373 -0.58588 0.70602 0.10055 0.02280 0.03983 -0.07444 -0.01811 0.03162 0.00197 -0.14210 -0.04917 -0.00032 -0.01986 0.11295 0.19545 -0.23693 0.17477 -0.04469 -0.06717 0.17541 0.94393 -0.22148 -4.19507 -0.21446 -0.45011 -4.57499 -0.95778 -0.22727 0.45913 -0.18634 -0.56204 -0.23701 -0.17824 -2.76570 -0.35792 -0.09043 0.49296 -0.27697 0.15497 0.85530</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00013 0.69553 15.20864 5.38248 0.00489 0.01868 0.04651 -0.00889 -0.02100 0.00455 0.01759 0.00440 -0.01035 -0.00520 0.04031 0.05596 0.12630 0.01942 -0.04228 0.01374 0.02541 0.01286 -0.15338 0.00586 0.08880 0.00823 0.00271 -0.00011 0.00031 0.00691 -0.03771 -0.01228 -0.04013 0.00202 0.87287 -0.54769 0.65999 0.09399 0.02132 0.03723 -0.06959 -0.01693 0.02956 0.00184 -0.13284 -0.04597 -0.00030 -0.01857 0.10558 0.18270 -0.22149 0.16337 -0.04177 -0.06279 0.16397 0.88240 -0.20704 -3.92160 -0.20048 -0.42076 -4.27675 -0.89535 -0.21246 0.42920 -0.17420 -0.52540 -0.22156 -0.16662 -2.58541 -0.33459 -0.08454 0.46082 -0.25891 0.14487 0.79954</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.155173 -0.000813 -0.204206 -0.007541 0.001981 0.003153 0.001019 0.000887 0.000574 0.000359 0.000214 0.000108 0.000128 -0.000318 0.002627 0.003095 0.001227 0.000919 0.000894 0.000373 0.000272 0.000144 0.000531 -0.000300 0.001717 0.000472 0.001550 0.000962 0.001432 0.000919 0.001400 0.000923 0.001856 0.000923 0.003713 -0.000851 -0.001285 -0.001035 -0.000552 -0.001649 -0.000536 -0.000412 -0.000490 -0.000447 -0.002213 -0.000653 -0.000541 -0.000517 -0.000456 -0.000177 -0.000892 -0.001169 -0.000440 -0.001032 0.002111 0.007429 -0.000376 -0.098607 0.014212 0.022585 0.203526 0.026055 0.036935 -0.000806 -0.001062 -0.008336 -0.000105 0.006739 -0.014836 0.008766 0.003883 0.003365 0.002774 0.000046 0.013159</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.100097 0.040757 0.184437 0.008602 -0.001015 -0.000973 -0.000412 -0.000396 -0.000497 -0.000243 -0.000246 -0.000293 -0.000783 -0.000643 -0.001741 -0.001019 -0.000403 -0.000403 -0.000965 -0.000244 -0.000183 -0.000301 -0.001310 -0.000831 -0.001526 -0.000480 -0.000866 -0.000418 -0.000730 -0.000494 -0.000796 -0.000437 -0.001624 -0.000723 0.006038 0.002102 0.002338 0.001147 0.001572 0.000086 -0.000080 -0.000122 0.000101 -0.000189 -0.000019 0.000023 0.000160 0.000371 -0.000106 0.004517 0.001625 0.001754 0.001090 0.000701 -0.001565 -0.003324 -0.001974 -0.014153 -0.042329 0.026848 -0.073478 0.001674 -0.015268 0.000876 -0.001617 0.014000 -0.003056 -0.007979 -0.009817 -0.000771 -0.000586 0.000060 -0.001626 -0.000672 -0.006054</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.055076 -0.039944 0.019770 -0.001061 -0.000966 -0.002180 -0.000606 -0.000491 -0.000077 -0.000115 0.000031 0.000186 0.000655 0.000961 -0.000886 -0.002075 -0.000824 -0.000516 0.000070 -0.000129 -0.000089 0.000157 0.000779 0.001132 -0.000191 0.000008 -0.000684 -0.000545 -0.000702 -0.000425 -0.000604 -0.000486 -0.000232 -0.000200 -0.009751 -0.001251 -0.001053 -0.000112 -0.001020 0.001563 0.000616 0.000534 0.000389 0.000635 0.002232 0.000630 0.000381 0.000146 0.000562 -0.004340 -0.000734 -0.000584 -0.000650 0.000331 -0.000546 -0.004104 0.002350 0.112760 0.028117 -0.049433 -0.130048 -0.027730 -0.021668 -0.000070 0.002679 -0.005664 0.003160 0.001240 0.024653 -0.007994 -0.003297 -0.003425 -0.001149 0.000626 -0.007105</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.019144 0.015431 0.181637 -0.039478 -0.001422 -0.002354 -0.000328 -0.000430 -0.000339 -0.000197 -0.000437 -0.000178 -0.000700 -0.000412 0.001815 0.002429 0.000367 0.000463 0.000472 0.000231 0.000466 0.000218 0.001072 0.000467 0.001367 0.002058 0.000708 0.000741 0.000033 0.000020 -0.000578 -0.000619 -0.000915 -0.001884 0.004809 -0.000926 -0.000373 -0.001128 -0.001325 0.000188 0.000069 0.000169 0.000023 0.000001 0.000152 -0.000103 0.000032 -0.000307 -0.000134 0.003585 0.000950 0.000457 0.001209 0.000824 -0.001177 0.003052 0.000280 -0.057876 0.015982 -0.046266 0.145150 0.032859 0.010960 -0.001472 -0.000326 -0.000817 -0.001505 -0.000654 -0.008172 -0.013231 -0.004997 -0.005635 -0.001596 -0.003394 0.004968</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.138477 0.041075 0.237781 0.043360 0.001401 0.000828 0.000623 0.000238 0.000548 0.000340 0.000739 0.000511 0.001306 0.001080 0.000592 0.000092 0.000577 0.000132 0.000526 0.000310 0.000789 0.000547 0.001475 0.001419 -0.002483 -0.002383 -0.001095 -0.000583 -0.000660 -0.000322 -0.001002 -0.000538 -0.002223 -0.002240 -0.004658 -0.000341 -0.000090 -0.000803 -0.000364 -0.000133 -0.000119 -0.000277 -0.000030 -0.000001 -0.000696 -0.000220 0.000039 -0.000265 -0.000236 0.000070 -0.000469 -0.000211 -0.000572 -0.000785 0.002917 0.004599 -0.003560 -0.129143 -0.038122 0.007599 0.041555 -0.011041 -0.015626 0.001808 -0.000311 0.001597 -0.002509 -0.019617 -0.005162 0.006400 0.004284 0.001682 0.002238 0.004086 0.000854</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.172332 -0.012490 0.021977 -0.012183 -0.000475 -0.000290 -0.000115 -0.000059 -0.000142 -0.000094 -0.000311 -0.000170 -0.000743 -0.000681 0.000495 0.000173 0.000107 0.000055 0.000239 0.000112 0.000339 0.000215 0.001177 0.000857 -0.000590 -0.001831 -0.000264 -0.000245 0.000007 0.000003 0.000274 0.000229 0.000682 0.001598 -0.001202 0.000895 0.001192 0.002006 0.000667 -0.001460 -0.000691 -0.000593 -0.000714 -0.000518 0.001992 0.001008 0.000830 0.000913 0.000666 -0.004880 -0.001384 -0.001323 -0.000932 -0.001906 -0.001081 0.001671 0.000033 0.115022 0.000427 0.028298 -0.016335 -0.014051 -0.004312 -0.001746 -0.001268 0.010290 0.003590 0.005735 0.030980 0.005394 -0.001962 -0.000884 -0.000626 -0.003626 0.000191</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">-0.2485 0.6865 -0.6833 0.5065 0.6934 0.5125 0.8257 -0.2187 -0.52</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2786 0.0413 0.2373</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.826 -1.011 -5.815</vector3>
                     <vector3 dictRef="g:coupling.g">2.436 -0.361 -2.075</vector3>
                     <vector3 dictRef="g:coupling.ten">2.277 -0.337 -1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5358 0.1693 0.8272 0.7772 -0.284 0.5615 0.33 0.9437 0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0691 0.0232 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.727 2.933 5.794</vector3>
                     <vector3 dictRef="g:coupling.g">-3.114 1.046 2.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.911 0.978 1.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8443 -0.2482 -0.475 0.2506 -0.6006 0.7592 0.4737 0.76 0.4449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3914 0.0809 0.3105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.423 10.212 39.211</vector3>
                     <vector3 dictRef="g:coupling.g">-17.635 3.644 13.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.486 3.406 13.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7678 0.37 -0.523 0.1012 0.7361 0.6693 0.6326 -0.5668 0.5277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0561 -0.0079 0.064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.084 -0.998 8.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.528 -0.356 2.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.363 -0.333 2.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4773 0.7322 -0.4859 -0.0843 0.5885 0.8041 0.8747 -0.3429 0.3426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.196 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2259 -0.1891 0.9556 0.3645 0.8933 0.263 0.9034 -0.4077 0.1329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 -1.077 2.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.384 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.359 0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3194 0.0107 0.9476 0.1919 0.9799 0.0537 0.928 -0.199 0.315</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.065 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.023 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.058</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">-0.3064 -0.6146 0.7269 0.112 0.735 0.6687 0.9453 -0.2863 0.1564</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.275 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.092 0.188</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">0.3038 0.9508 -0.0601 -0.4352 0.1947 0.879 0.8475 -0.2409 0.473</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.017 0.044</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">0.4316 0.8257 -0.3631 -0.2764 0.5043 0.8181 0.8587 -0.2527 0.4459</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7061 0.2664 -0.6561 0.0837 0.8886 0.451 0.7032 -0.3734 0.6051</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.06 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.6979 0.5386 -0.472 -0.2712 0.8087 0.5219 0.6628 -0.2363 0.7105</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.183 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4241 0.9033 0.0646 -0.6758 0.2682 0.6865 0.6028 -0.3348 0.7242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.124 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.093</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">0.8524 0.3956 -0.3419 -0.2221 0.8659 0.4482 0.4733 -0.3061 0.826</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.475 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.169 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.158 0.326</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">-0.3131 0.933 -0.1775 -0.2165 0.1119 0.9698 0.9247 0.3421 0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.129 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.046 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.043 0.152</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">-0.3215 0.7283 -0.6052 -0.2727 0.5408 0.7957 0.9068 0.4208 0.0248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.193 -1.061 2.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.379 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.354 0.752</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">-0.2501 -0.0205 0.968 -0.2 0.9793 -0.0309 0.9473 0.2013 0.249</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.065 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.023 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.065</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">-0.2359 0.8735 -0.4257 -0.2057 0.3833 0.9004 0.9498 0.3 0.0892</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.279 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2025 0.9732 -0.1088 -0.441 0.0086 0.8975 0.8744 0.2297 0.4274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.025 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.009 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.008 0.057</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">-0.243 0.9556 -0.1665 -0.4428 0.0435 0.8956 0.8631 0.2914 0.4125</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.148 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.107</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">-0.6427 0.077 0.7622 -0.2586 0.9147 -0.3105 0.7212 0.3967 0.568</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.051</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">0.7326 -0.3378 -0.5909 0.0707 0.9012 -0.4276 0.6769 0.2715 0.6841</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.206 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.242 0.9312 -0.2725 0.7381 -0.0056 -0.6746 0.6298 0.3644 0.686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.111 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.04 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.037 0.123</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">0.6213 0.5346 -0.5729 -0.606 0.7913 0.0813 0.4968 0.2966 0.8156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.587 1.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.21 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.196 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.541 0.7005 -0.4655 0.252 0.663 0.7049 0.8024 0.264 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.219 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.078 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.073 0.171</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">0.7518 -0.2605 0.6058 -0.1545 0.8235 0.5459 0.6411 0.5039 -0.5788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -1.109 2.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.396 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.37 0.755</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">0.4211 -0.2505 0.8717 -0.1179 0.9378 0.3265 0.8993 0.2402 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.14 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.468 -0.5163 0.7172 -0.1188 0.7675 0.63 0.8757 0.38 -0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.391 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.14 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.131 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">0.2731 -0.0965 0.9571 0.014 0.9952 0.0964 0.9619 0.0129 -0.2732</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.098 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.035 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.033 0.073</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">0.1833 -0.608 0.7725 0.125 0.7938 0.5952 0.9751 0.0125 -0.2215</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.261 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2916 -0.33 0.8978 0.3264 0.9166 0.2309 0.8991 -0.2257 -0.375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0853 0.7712 -0.6308 0.4527 0.534 0.7141 0.8876 -0.3465 -0.3036</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.35 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</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">0.0092 0.93 -0.3675 0.569 0.2973 0.7667 0.8223 -0.2161 -0.5264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.217 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.072 0.158</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">-0.0407 0.7371 -0.6745 0.72 0.4897 0.4917 0.6928 -0.4656 -0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -1.008 2.118</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.36 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.336 0.707</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">0.3032 -0.0182 0.9527 0.6992 -0.6751 -0.2354 0.6475 0.7375 -0.192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 6.0E-4 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 0.086 1.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.031 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.029 0.473</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">0.2564 -0.1703 0.9514 0.9271 0.3217 -0.1923 -0.2733 0.9314 0.2403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.148 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.053 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.049 0.117</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">-0.2284 -0.3137 0.9216 0.969 0.0185 0.2465 -0.0944 0.9493 0.2997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.702 1.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.25 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.234 0.49</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">-0.2026 -0.6319 0.7481 0.926 0.1248 0.3562 -0.3185 0.7649 0.5599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.848 -0.798 1.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.285 0.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.283 -0.266 0.549</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">0.6994 0.1652 0.6954 -0.5751 -0.4476 0.6848 -0.4244 0.8788 0.2181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.655 -0.614 1.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.219 0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.205 0.423</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9932 -0.1161 -0.0115 0.1047 0.8436 0.5267 -0.0514 -0.5243 0.85</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.108 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.038 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.036 0.111</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">0.9921 0.0325 0.1208 -0.0907 0.8521 0.5155 -0.0862 -0.5224 0.8483</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9397 -0.3368 0.0595 0.2527 0.801 0.5427 -0.2304 -0.495 0.8378</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.251 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.09 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9871 0.1061 0.1202 -0.1582 0.7668 0.6221 -0.0261 -0.6331 0.7736</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.258 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.999 -0.0411 -0.0192 0.0454 0.8997 0.4341 -6.0E-4 -0.4345 0.9007</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.234 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9309 -0.2649 0.2514 0.3532 0.8284 -0.4347 -0.0931 0.4935 0.8648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.134 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.048 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.045 0.154</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">-0.5294 0.644 -0.5523 0.8406 0.4864 -0.2385 -0.115 0.5905 0.7988</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.087 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0637 0.7495 -0.6589 0.9975 -0.068 0.0191 0.0305 0.6585 0.752</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.103 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.097 -0.6752 0.7312 0.9704 0.0992 0.2203 -0.2213 0.7309 0.6456</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.325 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4977 0.6866 -0.5299 0.8485 0.5123 -0.1331 -0.1801 0.5159 0.8375</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2472 0.4458 0.8603 0.8933 -0.2392 0.3806 0.3755 0.8626 -0.3391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0011 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.924 -0.149 1.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.053 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.05 0.358</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">0.1552 0.3727 0.9149 0.944 -0.329 -0.0261 0.2912 0.8677 -0.4029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.162 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.058 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.054 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9876 -0.0959 0.1241 -0.073 0.4193 0.9049 0.1388 0.9028 -0.4071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.63 1.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.225 0.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.21 0.431</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">0.8125 -0.2139 0.5423 -0.3645 0.5396 0.7589 0.4549 0.8143 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.554 1.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.198 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.185 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5055 0.4604 0.7297 0.8139 -0.5353 -0.2261 0.2865 0.7082 -0.6453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.724 1.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.258 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.241 0.493</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">-0.4071 0.4107 0.8158 0.4268 0.8752 -0.2276 0.8075 -0.2555 0.5316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.072 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.248 -0.3036 0.92 -0.3306 0.9191 0.2141 0.9106 0.2511 0.3283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.004 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.156 0.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.055 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.052 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7974 -0.2629 0.5431 0.2059 0.9646 0.1646 -0.5672 -0.0194 0.8234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0019 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.074 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.026 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.9084 0.0317 0.4169 0.1633 0.891 -0.4236 -0.3849 0.4528 0.8042</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1599 -0.0794 0.2393</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.57 5.748 -17.318</vector3>
                     <vector3 dictRef="g:coupling.g">4.128 2.051 -6.179</vector3>
                     <vector3 dictRef="g:coupling.ten">3.859 1.917 -5.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.343 0.9227 -0.1762 0.6787 0.3731 0.6326 -0.6494 -0.0974 0.7542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0484 -0.0125 0.0609</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.499 0.907 -4.406</vector3>
                     <vector3 dictRef="g:coupling.g">1.248 0.324 -1.572</vector3>
                     <vector3 dictRef="g:coupling.ten">1.167 0.303 -1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.2905 -0.4107 0.8643 0.6934 0.5321 0.4859 -0.6594 0.7404 0.1302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0654 -0.0076 0.073</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.735 0.55 -5.284</vector3>
                     <vector3 dictRef="g:coupling.g">1.689 0.196 -1.886</vector3>
                     <vector3 dictRef="g:coupling.ten">1.579 0.183 -1.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3315 0.6457 0.6879 0.2142 -0.6586 0.7214 0.9188 0.3865 0.08</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1654 -0.1028 0.2682</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.969 7.438 -19.407</vector3>
                     <vector3 dictRef="g:coupling.g">4.271 2.654 -6.925</vector3>
                     <vector3 dictRef="g:coupling.ten">3.992 2.481 -6.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0654 0.4223 0.9041 -0.6041 0.7044 -0.3727 0.7942 0.5705 -0.209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0191 0.0526</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.424 1.38 -3.804</vector3>
                     <vector3 dictRef="g:coupling.g">0.865 0.492 -1.357</vector3>
                     <vector3 dictRef="g:coupling.ten">0.808 0.46 -1.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.2088 0.1758 0.962 -0.2312 0.9647 -0.1262 0.9503 0.1961 -0.242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0173 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.87 1.254 -3.124</vector3>
                     <vector3 dictRef="g:coupling.g">0.667 0.447 -1.115</vector3>
                     <vector3 dictRef="g:coupling.ten">0.624 0.418 -1.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.7822 0.0204 -0.6226 0.4023 0.7465 0.53 -0.4756 0.6651 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.165 0.084 -0.249</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 0.03 -0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 0.028 -0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.3549 0.8979 0.2605 0.9334 -0.356 -0.0447 -0.0526 -0.259 0.9644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.153 0.067 -0.22</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 0.024 -0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">0.051 0.022 -0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.5318 -0.335 0.7778 0.8469 -0.2053 0.4906 -0.0046 0.9196 0.3929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0072 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.81 0.522 -1.331</vector3>
                     <vector3 dictRef="g:coupling.g">0.289 0.186 -0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">0.27 0.174 -0.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.087 0.9168 -0.3897 0.9025 0.0931 0.4205 -0.4218 0.3883 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0014 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.342 0.103 -0.445</vector3>
                     <vector3 dictRef="g:coupling.g">0.122 0.037 -0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">0.114 0.034 -0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.5718 -0.3943 0.7194 0.3552 0.9094 0.2161 0.7395 -0.132 -0.6601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0069 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.266 0.497 -1.763</vector3>
                     <vector3 dictRef="g:coupling.g">0.452 0.177 -0.629</vector3>
                     <vector3 dictRef="g:coupling.ten">0.422 0.166 -0.588</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.309 0.8378 -0.4501 0.94 -0.197 0.2787 -0.1448 0.5092 0.8484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0295 -0.0147 0.0441</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.133 1.06 -3.193</vector3>
                     <vector3 dictRef="g:coupling.g">0.761 0.378 -1.139</vector3>
                     <vector3 dictRef="g:coupling.ten">0.711 0.354 -1.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">-0.4625 -0.5886 0.6631 0.3135 0.591 0.7433 0.8293 -0.5516 0.0889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.001 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.248 0.073 -1.321</vector3>
                     <vector3 dictRef="g:coupling.g">0.445 0.026 -0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">0.416 0.024 -0.441</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">-0.4818 -0.1499 0.8633 0.3709 0.8577 0.356 0.7939 -0.4917 0.3577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0036 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.718 -0.478 1.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.171 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.159 0.399</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">0.59 0.669 -0.452 0.1563 0.4545 0.8769 0.7921 -0.5881 0.1636</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.301 -1.912 4.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.821 -0.682 1.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.768 -0.638 1.405</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">-0.4787 -0.5934 0.6471 -0.0532 0.7553 0.6533 0.8764 -0.2783 0.3931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.19 -1.096 2.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.391 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.366 0.763</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">0.7809 0.1445 -0.6078 0.2265 0.8412 0.491 0.5822 -0.5211 0.6242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0037 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.007 -1.975 3.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 -0.705 1.421</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.659 1.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00000 0.00197 0.04310 0.01525 0.00001 0.00001 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00000 0.00011 0.00004 0.00034 0.00001 -0.00011 0.00001 0.00007 0.00001 -0.00041 0.00000 0.00024 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00011 0.00000 0.00233 -0.00146 0.00044 0.00006 0.00001 0.00010 -0.00019 -0.00001 0.00002 0.00000 -0.00035 -0.00012 -0.00000 -0.00001 0.00007 0.00049 -0.00059 0.00011 -0.00003 -0.00004 0.00152 0.00819 -0.00192 0.01939 0.00099 0.00208 0.02115 0.00443 0.00105 -0.00212 0.00086 0.00260 0.00110 0.00082 0.01279 0.00165 -0.00023 0.00031 -0.00017 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00038 2.08515 45.59437 16.13626 0.01467 0.05599 0.13945 -0.02666 -0.06296 0.01363 0.05274 0.01318 -0.03102 -0.01558 0.12083 0.16776 0.37864 0.05821 -0.12675 0.04121 0.07619 0.03854 -0.45984 0.01755 0.26621 0.02466 0.00812 -0.00032 0.00092 0.02071 -0.11306 -0.03682 -0.12031 0.00605 2.61679 -1.64193 1.97861 0.28178 0.06390 0.11162 -0.20862 -0.05076 0.08861 0.00552 -0.39824 -0.13780 -0.00091 -0.05566 0.31653 0.54773 -0.66400 0.48978 -0.12524 -0.18824 0.49158 2.64536 -0.62069 -11.75666 -0.60103 -1.26142 -12.82139 -2.68418 -0.63693 1.28670 -0.52223 -1.57511 -0.66421 -0.49952 -7.75087 -1.00308 -0.25344 1.38151 -0.77620 0.43430 2.39697</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00014 0.74403 16.26920 5.75782 0.00523 0.01998 0.04976 -0.00951 -0.02247 0.00486 0.01882 0.00470 -0.01107 -0.00556 0.04312 0.05986 0.13511 0.02077 -0.04523 0.01470 0.02718 0.01375 -0.16408 0.00626 0.09499 0.00880 0.00290 -0.00011 0.00033 0.00739 -0.04034 -0.01314 -0.04293 0.00216 0.93373 -0.58588 0.70602 0.10055 0.02280 0.03983 -0.07444 -0.01811 0.03162 0.00197 -0.14210 -0.04917 -0.00032 -0.01986 0.11295 0.19545 -0.23693 0.17477 -0.04469 -0.06717 0.17541 0.94393 -0.22148 -4.19507 -0.21446 -0.45011 -4.57499 -0.95778 -0.22727 0.45913 -0.18634 -0.56204 -0.23701 -0.17824 -2.76570 -0.35792 -0.09043 0.49296 -0.27697 0.15497 0.85530</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00013 0.69553 15.20864 5.38248 0.00489 0.01868 0.04651 -0.00889 -0.02100 0.00455 0.01759 0.00440 -0.01035 -0.00520 0.04031 0.05596 0.12630 0.01942 -0.04228 0.01374 0.02541 0.01286 -0.15338 0.00586 0.08880 0.00823 0.00271 -0.00011 0.00031 0.00691 -0.03771 -0.01228 -0.04013 0.00202 0.87287 -0.54769 0.65999 0.09399 0.02132 0.03723 -0.06959 -0.01693 0.02956 0.00184 -0.13284 -0.04597 -0.00030 -0.01857 0.10558 0.18270 -0.22149 0.16337 -0.04177 -0.06279 0.16397 0.88240 -0.20704 -3.92160 -0.20048 -0.42076 -4.27675 -0.89535 -0.21246 0.42920 -0.17420 -0.52540 -0.22156 -0.16662 -2.58541 -0.33459 -0.08454 0.46082 -0.25891 0.14487 0.79954</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.155173 -0.000813 -0.204206 -0.007541 0.001981 0.003153 0.001019 0.000887 0.000574 0.000359 0.000214 0.000108 0.000128 -0.000318 0.002627 0.003095 0.001227 0.000919 0.000894 0.000373 0.000272 0.000144 0.000531 -0.000300 0.001717 0.000472 0.001550 0.000962 0.001432 0.000919 0.001400 0.000923 0.001856 0.000923 0.003713 -0.000851 -0.001285 -0.001035 -0.000552 -0.001649 -0.000536 -0.000412 -0.000490 -0.000447 -0.002213 -0.000653 -0.000541 -0.000517 -0.000456 -0.000177 -0.000892 -0.001169 -0.000440 -0.001032 0.002111 0.007429 -0.000376 -0.098607 0.014212 0.022585 0.203526 0.026055 0.036935 -0.000806 -0.001062 -0.008336 -0.000105 0.006739 -0.014836 0.008766 0.003883 0.003365 0.002774 0.000046 0.013159</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.100097 0.040757 0.184437 0.008602 -0.001015 -0.000973 -0.000412 -0.000396 -0.000497 -0.000243 -0.000246 -0.000293 -0.000783 -0.000643 -0.001741 -0.001019 -0.000403 -0.000403 -0.000965 -0.000244 -0.000183 -0.000301 -0.001310 -0.000831 -0.001526 -0.000480 -0.000866 -0.000418 -0.000730 -0.000494 -0.000796 -0.000437 -0.001624 -0.000723 0.006038 0.002102 0.002338 0.001147 0.001572 0.000086 -0.000080 -0.000122 0.000101 -0.000189 -0.000019 0.000023 0.000160 0.000371 -0.000106 0.004517 0.001625 0.001754 0.001090 0.000701 -0.001565 -0.003324 -0.001974 -0.014153 -0.042329 0.026848 -0.073478 0.001674 -0.015268 0.000876 -0.001617 0.014000 -0.003056 -0.007979 -0.009817 -0.000771 -0.000586 0.000060 -0.001626 -0.000672 -0.006054</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.055076 -0.039944 0.019770 -0.001061 -0.000966 -0.002180 -0.000606 -0.000491 -0.000077 -0.000115 0.000031 0.000186 0.000655 0.000961 -0.000886 -0.002075 -0.000824 -0.000516 0.000070 -0.000129 -0.000089 0.000157 0.000779 0.001132 -0.000191 0.000008 -0.000684 -0.000545 -0.000702 -0.000425 -0.000604 -0.000486 -0.000232 -0.000200 -0.009751 -0.001251 -0.001053 -0.000112 -0.001020 0.001563 0.000616 0.000534 0.000389 0.000635 0.002232 0.000630 0.000381 0.000146 0.000562 -0.004340 -0.000734 -0.000584 -0.000650 0.000331 -0.000546 -0.004104 0.002350 0.112760 0.028117 -0.049433 -0.130048 -0.027730 -0.021668 -0.000070 0.002679 -0.005664 0.003160 0.001240 0.024653 -0.007994 -0.003297 -0.003425 -0.001149 0.000626 -0.007105</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.019144 0.015431 0.181637 -0.039478 -0.001422 -0.002354 -0.000328 -0.000430 -0.000339 -0.000197 -0.000437 -0.000178 -0.000700 -0.000412 0.001815 0.002429 0.000367 0.000463 0.000472 0.000231 0.000466 0.000218 0.001072 0.000467 0.001367 0.002058 0.000708 0.000741 0.000033 0.000020 -0.000578 -0.000619 -0.000915 -0.001884 0.004809 -0.000926 -0.000373 -0.001128 -0.001325 0.000188 0.000069 0.000169 0.000023 0.000001 0.000152 -0.000103 0.000032 -0.000307 -0.000134 0.003585 0.000950 0.000457 0.001209 0.000824 -0.001177 0.003052 0.000280 -0.057876 0.015982 -0.046266 0.145150 0.032859 0.010960 -0.001472 -0.000326 -0.000817 -0.001505 -0.000654 -0.008172 -0.013231 -0.004997 -0.005635 -0.001596 -0.003394 0.004968</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.138477 0.041075 0.237781 0.043360 0.001401 0.000828 0.000623 0.000238 0.000548 0.000340 0.000739 0.000511 0.001306 0.001080 0.000592 0.000092 0.000577 0.000132 0.000526 0.000310 0.000789 0.000547 0.001475 0.001419 -0.002483 -0.002383 -0.001095 -0.000583 -0.000660 -0.000322 -0.001002 -0.000538 -0.002223 -0.002240 -0.004658 -0.000341 -0.000090 -0.000803 -0.000364 -0.000133 -0.000119 -0.000277 -0.000030 -0.000001 -0.000696 -0.000220 0.000039 -0.000265 -0.000236 0.000070 -0.000469 -0.000211 -0.000572 -0.000785 0.002917 0.004599 -0.003560 -0.129143 -0.038122 0.007599 0.041555 -0.011041 -0.015626 0.001808 -0.000311 0.001597 -0.002509 -0.019617 -0.005162 0.006400 0.004284 0.001682 0.002238 0.004086 0.000854</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.172332 -0.012490 0.021977 -0.012183 -0.000475 -0.000290 -0.000115 -0.000059 -0.000142 -0.000094 -0.000311 -0.000170 -0.000743 -0.000681 0.000495 0.000173 0.000107 0.000055 0.000239 0.000112 0.000339 0.000215 0.001177 0.000857 -0.000590 -0.001831 -0.000264 -0.000245 0.000007 0.000003 0.000274 0.000229 0.000682 0.001598 -0.001202 0.000895 0.001192 0.002006 0.000667 -0.001460 -0.000691 -0.000593 -0.000714 -0.000518 0.001992 0.001008 0.000830 0.000913 0.000666 -0.004880 -0.001384 -0.001323 -0.000932 -0.001906 -0.001081 0.001671 0.000033 0.115022 0.000427 0.028298 -0.016335 -0.014051 -0.004312 -0.001746 -0.001268 0.010290 0.003590 0.005735 0.030980 0.005394 -0.001962 -0.000884 -0.000626 -0.003626 0.000191</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">-0.2485 0.6865 -0.6833 0.5065 0.6934 0.5125 0.8257 -0.2187 -0.52</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2786 0.0413 0.2373</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.826 -1.011 -5.815</vector3>
                     <vector3 dictRef="g:coupling.g">2.436 -0.361 -2.075</vector3>
                     <vector3 dictRef="g:coupling.ten">2.277 -0.337 -1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5358 0.1693 0.8272 0.7772 -0.284 0.5615 0.33 0.9437 0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0691 0.0232 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.727 2.933 5.794</vector3>
                     <vector3 dictRef="g:coupling.g">-3.114 1.046 2.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.911 0.978 1.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8443 -0.2482 -0.475 0.2506 -0.6006 0.7592 0.4737 0.76 0.4449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3914 0.0809 0.3105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.423 10.212 39.211</vector3>
                     <vector3 dictRef="g:coupling.g">-17.635 3.644 13.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.486 3.406 13.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7678 0.37 -0.523 0.1012 0.7361 0.6693 0.6326 -0.5668 0.5277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0561 -0.0079 0.064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.084 -0.998 8.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.528 -0.356 2.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.363 -0.333 2.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4773 0.7322 -0.4859 -0.0843 0.5885 0.8041 0.8747 -0.3429 0.3426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.196 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2259 -0.1891 0.9556 0.3645 0.8933 0.263 0.9034 -0.4077 0.1329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 -1.077 2.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.384 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.359 0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3194 0.0107 0.9476 0.1919 0.9799 0.0537 0.928 -0.199 0.315</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.065 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.023 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.058</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">-0.3064 -0.6146 0.7269 0.112 0.735 0.6687 0.9453 -0.2863 0.1564</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.275 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.092 0.188</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">0.3038 0.9508 -0.0601 -0.4352 0.1947 0.879 0.8475 -0.2409 0.473</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.017 0.044</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">0.4316 0.8257 -0.3631 -0.2764 0.5043 0.8181 0.8587 -0.2527 0.4459</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7061 0.2664 -0.6561 0.0837 0.8886 0.451 0.7032 -0.3734 0.6051</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.06 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.6979 0.5386 -0.472 -0.2712 0.8087 0.5219 0.6628 -0.2363 0.7105</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.183 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4241 0.9033 0.0646 -0.6758 0.2682 0.6865 0.6028 -0.3348 0.7242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.124 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.093</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">0.8524 0.3956 -0.3419 -0.2221 0.8659 0.4482 0.4733 -0.3061 0.826</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.475 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.169 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.158 0.326</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">-0.3131 0.933 -0.1775 -0.2165 0.1119 0.9698 0.9247 0.3421 0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.129 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.046 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.043 0.152</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">-0.3215 0.7283 -0.6052 -0.2727 0.5408 0.7957 0.9068 0.4208 0.0248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.193 -1.061 2.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.379 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.354 0.752</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">-0.2501 -0.0205 0.968 -0.2 0.9793 -0.0309 0.9473 0.2013 0.249</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.065 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.023 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.065</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">-0.2359 0.8735 -0.4257 -0.2057 0.3833 0.9004 0.9498 0.3 0.0892</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.279 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2025 0.9732 -0.1088 -0.441 0.0086 0.8975 0.8744 0.2297 0.4274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.025 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.009 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.008 0.057</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">-0.243 0.9556 -0.1665 -0.4428 0.0435 0.8956 0.8631 0.2914 0.4125</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.148 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.107</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">-0.6427 0.077 0.7622 -0.2586 0.9147 -0.3105 0.7212 0.3967 0.568</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.051</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">0.7326 -0.3378 -0.5909 0.0707 0.9012 -0.4276 0.6769 0.2715 0.6841</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.206 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.242 0.9312 -0.2725 0.7381 -0.0056 -0.6746 0.6298 0.3644 0.686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.111 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.04 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.037 0.123</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">0.6213 0.5346 -0.5729 -0.606 0.7913 0.0813 0.4968 0.2966 0.8156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.587 1.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.21 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.196 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.541 0.7005 -0.4655 0.252 0.663 0.7049 0.8024 0.264 -0.5352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.219 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.078 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.073 0.171</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">0.7518 -0.2605 0.6058 -0.1545 0.8235 0.5459 0.6411 0.5039 -0.5788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -1.109 2.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.396 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.37 0.755</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">0.4211 -0.2505 0.8717 -0.1179 0.9378 0.3265 0.8993 0.2402 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.14 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.468 -0.5163 0.7172 -0.1188 0.7675 0.63 0.8757 0.38 -0.2978</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.391 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.14 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.131 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">0.2731 -0.0965 0.9571 0.014 0.9952 0.0964 0.9619 0.0129 -0.2732</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.098 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.035 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.033 0.073</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">0.1833 -0.608 0.7725 0.125 0.7938 0.5952 0.9751 0.0125 -0.2215</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.261 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2916 -0.33 0.8978 0.3264 0.9166 0.2309 0.8991 -0.2257 -0.375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0853 0.7712 -0.6308 0.4527 0.534 0.7141 0.8876 -0.3465 -0.3036</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.35 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</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">0.0092 0.93 -0.3675 0.569 0.2973 0.7667 0.8223 -0.2161 -0.5264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.217 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.077 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.072 0.158</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">-0.0407 0.7371 -0.6745 0.72 0.4897 0.4917 0.6928 -0.4656 -0.5506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -1.008 2.118</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.36 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.336 0.707</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">0.3032 -0.0182 0.9527 0.6992 -0.6751 -0.2354 0.6475 0.7375 -0.192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 6.0E-4 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 0.086 1.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.031 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.029 0.473</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">0.2564 -0.1703 0.9514 0.9271 0.3217 -0.1923 -0.2733 0.9314 0.2403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.148 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.053 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.049 0.117</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">-0.2284 -0.3137 0.9216 0.969 0.0185 0.2465 -0.0944 0.9493 0.2997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.702 1.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.25 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.234 0.49</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">-0.2026 -0.6319 0.7481 0.926 0.1248 0.3562 -0.3185 0.7649 0.5599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.848 -0.798 1.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.285 0.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.283 -0.266 0.549</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">0.6994 0.1652 0.6954 -0.5751 -0.4476 0.6848 -0.4244 0.8788 0.2181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.655 -0.614 1.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.219 0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.205 0.423</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9932 -0.1161 -0.0115 0.1047 0.8436 0.5267 -0.0514 -0.5243 0.85</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.108 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.038 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.036 0.111</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">0.9921 0.0325 0.1208 -0.0907 0.8521 0.5155 -0.0862 -0.5224 0.8483</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9397 -0.3368 0.0595 0.2527 0.801 0.5427 -0.2304 -0.495 0.8378</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.251 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.09 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9871 0.1061 0.1202 -0.1582 0.7668 0.6221 -0.0261 -0.6331 0.7736</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.258 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.999 -0.0411 -0.0192 0.0454 0.8997 0.4341 -6.0E-4 -0.4345 0.9007</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.234 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9309 -0.2649 0.2514 0.3532 0.8284 -0.4347 -0.0931 0.4935 0.8648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.134 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.048 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.045 0.154</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">-0.5294 0.644 -0.5523 0.8406 0.4864 -0.2385 -0.115 0.5905 0.7988</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.087 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0637 0.7495 -0.6589 0.9975 -0.068 0.0191 0.0305 0.6585 0.752</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.103 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.097 -0.6752 0.7312 0.9704 0.0992 0.2203 -0.2213 0.7309 0.6456</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.325 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4977 0.6866 -0.5299 0.8485 0.5123 -0.1331 -0.1801 0.5159 0.8375</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2472 0.4458 0.8603 0.8933 -0.2392 0.3806 0.3755 0.8626 -0.3391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0011 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.924 -0.149 1.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.053 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.05 0.358</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">0.1552 0.3727 0.9149 0.944 -0.329 -0.0261 0.2912 0.8677 -0.4029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.162 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.058 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.054 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9876 -0.0959 0.1241 -0.073 0.4193 0.9049 0.1388 0.9028 -0.4071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.63 1.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.225 0.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.21 0.431</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">0.8125 -0.2139 0.5423 -0.3645 0.5396 0.7589 0.4549 0.8143 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.554 1.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.198 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.185 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5055 0.4604 0.7297 0.8139 -0.5353 -0.2261 0.2865 0.7082 -0.6453</matrix>
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                     <vector3 dictRef="g:coupling.ten">-0.252 -0.241 0.493</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4071 0.4107 0.8158 0.4268 0.8752 -0.2276 0.8075 -0.2555 0.5316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.072 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.248 -0.3036 0.92 -0.3306 0.9191 0.2141 0.9106 0.2511 0.3283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.004 0.0099</vector3>
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                     <vector3 dictRef="g:coupling.g">-0.081 -0.055 0.137</vector3>
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                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7974 -0.2629 0.5431 0.2059 0.9646 0.1646 -0.5672 -0.0194 0.8234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0019 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.074 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.026 0.066</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9084 0.0317 0.4169 0.1633 0.891 -0.4236 -0.3849 0.4528 0.8042</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.343 0.9227 -0.1762 0.6787 0.3731 0.6326 -0.6494 -0.0974 0.7542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0484 -0.0125 0.0609</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2905 -0.4107 0.8643 0.6934 0.5321 0.4859 -0.6594 0.7404 0.1302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0654 -0.0076 0.073</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.735 0.55 -5.284</vector3>
                     <vector3 dictRef="g:coupling.g">1.689 0.196 -1.886</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3315 0.6457 0.6879 0.2142 -0.6586 0.7214 0.9188 0.3865 0.08</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0654 0.4223 0.9041 -0.6041 0.7044 -0.3727 0.7942 0.5705 -0.209</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2088 0.1758 0.962 -0.2312 0.9647 -0.1262 0.9503 0.1961 -0.242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0173 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.87 1.254 -3.124</vector3>
                     <vector3 dictRef="g:coupling.g">0.667 0.447 -1.115</vector3>
                     <vector3 dictRef="g:coupling.ten">0.624 0.418 -1.042</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7822 0.0204 -0.6226 0.4023 0.7465 0.53 -0.4756 0.6651 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0012 0.0034</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3549 0.8979 0.2605 0.9334 -0.356 -0.0447 -0.0526 -0.259 0.9644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5318 -0.335 0.7778 0.8469 -0.2053 0.4906 -0.0046 0.9196 0.3929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0072 0.0184</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.087 0.9168 -0.3897 0.9025 0.0931 0.4205 -0.4218 0.3883 0.8193</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5718 -0.3943 0.7194 0.3552 0.9094 0.2161 0.7395 -0.132 -0.6601</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.309 0.8378 -0.4501 0.94 -0.197 0.2787 -0.1448 0.5092 0.8484</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
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                             rows="3">-0.4625 -0.5886 0.6631 0.3135 0.591 0.7433 0.8293 -0.5516 0.0889</matrix>
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                  </module>
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                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4818 -0.1499 0.8633 0.3709 0.8577 0.356 0.7939 -0.4917 0.3577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0036 0.0089</vector3>
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                     <vector3 dictRef="g:coupling.ten">-0.239 -0.159 0.399</vector3>
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                  </module>
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                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.59 0.669 -0.452 0.1563 0.4545 0.8769 0.7921 -0.5881 0.1636</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.301 -1.912 4.213</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                  <scalar dataType="xsd:string">Thu Dec  2 17:22:49 2021</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C11-44</scalar>
                           <formula concise="C 24.0 H 31.0 Co 3.0 N 3.0 O 13.0 Ru 1.0" formalCharge="0">
                              <atomArray count="24.0 31.0 3.0 3.0 13.0 1.0" elementType="C H Co N O Ru"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">BASTIABS</scalar>
                           <scalar dataType="xsd:date">2021-12-02T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a69"
                        x3="2.552398"
                        y3="0.210094"
                        z3="2.701279">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a70"
                        x3="-1.018775"
                        y3="-2.600893"
                        z3="1.608189">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="3.147151"
                        y3="-1.05038"
                        z3="3.064397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="3.133919"
                        y3="-1.738193"
                        z3="2.206593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="4.175959"
                        y3="-0.885618"
                        z3="3.417091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="2.527377"
                        y3="-1.459501"
                        z3="3.869786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="3.12231"
                        y3="0.677772"
                        z3="2.065926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C24H31Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">816.1387000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.CH4O.3Co.4O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;1-2;;;;;;;;/h3*1-5H;4*1H3;2H,1H3;;;;;;;;/q3*-1;4*-2;;3*+3;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;71,69;2;3;4;58;59;60;61;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:75RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO3OCHHHH/rB:;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;s69;s71;s71;s71;s69;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c11-44-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=25GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ru_ch4_2_re_for_opt.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) geom=check gue</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=7,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_C.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:natoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1105141067</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</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">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0972446 0.0659351 0.0644961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 194376 NPrTT= 622215 LenC2= 153598 LenP2D= 317726.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Number of processors reduced to 28 by ecpmxn.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1601 RedAO= T EigKep= 1.72D-05 NBF= 1601</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1601 1.00D-06 EigRej= -1.00D+00 NBFU= 1601</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 1723 1711 1711 1723 1723 MxSgAt= 75 MxSgA2= 75.</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="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">-6319.13779856573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6319.27185068401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134052118277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21373587514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.941885191134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21096134447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002774530672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21421600247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003254657999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21457073136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354728894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21487911485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308383487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21490516887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026054020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21490887368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003704812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491342160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004547917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491383668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491391603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491396291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491402662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491411646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491422996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491441201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491447819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491449933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491450614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6320.21491451748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-6320.21491452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.243232095430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.504256111197e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.244043317795e+04</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=  3355443200 LenX=  3348672956 LenY=  3345329544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7657</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="75">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O C H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="75">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 13 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">0.00000 0.00268 0.04436 0.01363 0.00006 0.00002 0.00008 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00017 0.00003 0.00024 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00029 0.00000 0.00020 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00008 -0.00001 -0.00009 0.00001 0.00081 -0.00107 0.00051 0.00007 0.00001 0.00008 -0.00016 -0.00001 0.00002 0.00000 -0.00026 -0.00010 -0.00000 -0.00001 0.00008 0.00017 -0.00043 0.00012 -0.00003 -0.00005 0.00108 0.00649 -0.00138 0.00375 -0.00150 -0.00008 0.00287 0.00075 -0.00024 -0.00174 0.00069 0.00170 0.00077 0.00063 0.00947 0.00106 -0.00030 0.00032 -0.00019 0.00009 0.00065</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00033 2.83583 46.92724 14.42180 0.06679 0.07054 0.08928 -0.02248 -0.03519 0.01172 0.02418 0.01955 -0.01211 -0.02172 0.19339 0.14279 0.26989 0.08707 -0.03557 0.03461 0.01729 0.05013 -0.32586 0.01566 0.21987 0.01552 0.01289 -0.00111 0.01193 0.02043 -0.09073 -0.04374 -0.09779 0.03054 0.91089 -1.20327 2.26240 0.33512 0.03637 0.08923 -0.17599 -0.05722 0.09538 0.01135 -0.29447 -0.10680 -0.00707 -0.06651 0.36335 0.19438 -0.48323 0.54668 -0.14994 -0.21615 0.34925 2.09804 -0.44633 -2.27161 0.90758 0.04608 -1.74278 -0.45403 0.14567 1.05537 -0.41747 -1.02798 -0.46870 -0.38013 -5.74081 -0.64427 -0.33743 1.44626 -0.86553 0.39951 2.89509</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00012 1.01190 16.74481 5.14606 0.02383 0.02517 0.03186 -0.00802 -0.01256 0.00418 0.00863 0.00698 -0.00432 -0.00775 0.06901 0.05095 0.09630 0.03107 -0.01269 0.01235 0.00617 0.01789 -0.11627 0.00559 0.07846 0.00554 0.00460 -0.00040 0.00426 0.00729 -0.03238 -0.01561 -0.03490 0.01090 0.32503 -0.42936 0.80728 0.11958 0.01298 0.03184 -0.06280 -0.02042 0.03403 0.00405 -0.10507 -0.03811 -0.00252 -0.02373 0.12965 0.06936 -0.17243 0.19507 -0.05350 -0.07713 0.12462 0.74863 -0.15926 -0.81057 0.32385 0.01644 -0.62187 -0.16201 0.05198 0.37658 -0.14896 -0.36681 -0.16724 -0.13564 -2.04846 -0.22989 -0.12040 0.51606 -0.30884 0.14255 1.03304</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="75">-0.00011 0.94593 15.65324 4.81059 0.02228 0.02353 0.02978 -0.00750 -0.01174 0.00391 0.00807 0.00652 -0.00404 -0.00725 0.06451 0.04763 0.09002 0.02904 -0.01186 0.01154 0.00577 0.01672 -0.10869 0.00522 0.07334 0.00518 0.00430 -0.00037 0.00398 0.00681 -0.03026 -0.01459 -0.03262 0.01019 0.30384 -0.40137 0.75466 0.11178 0.01213 0.02977 -0.05870 -0.01909 0.03182 0.00379 -0.09823 -0.03563 -0.00236 -0.02219 0.12120 0.06484 -0.16119 0.18235 -0.05002 -0.07210 0.11650 0.69983 -0.14888 -0.75773 0.30274 0.01537 -0.58133 -0.15145 0.04859 0.35203 -0.13925 -0.34290 -0.15634 -0.12680 -1.91493 -0.21490 -0.11256 0.48242 -0.28871 0.13326 0.96570</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="75">0.160712 0.000405 -0.216685 -0.008477 0.001989 0.003138 0.001033 0.000886 0.000570 0.000358 0.000213 0.000106 0.000114 -0.000318 0.002672 0.003092 0.001252 0.000919 0.000920 0.000373 0.000266 0.000145 0.000535 -0.000298 0.001700 0.000453 0.001553 0.000960 0.001442 0.000918 0.001389 0.000922 0.001850 0.000915 0.004041 -0.000823 -0.001300 -0.001037 -0.000547 -0.001668 -0.000533 -0.000409 -0.000488 -0.000444 -0.002284 -0.000663 -0.000542 -0.000514 -0.000456 -0.000244 -0.000858 -0.001169 -0.000435 -0.001028 0.002075 0.007725 -0.000461 -0.109230 0.015201 0.026910 0.220637 0.025212 0.038378 -0.000753 -0.000910 -0.008770 0.000049 0.008110 -0.016730 0.008572 0.003852 0.003354 0.002784 0.000035 0.013146</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="75">-0.105866 0.040743 0.196163 0.006977 -0.001003 -0.000961 -0.000430 -0.000396 -0.000492 -0.000243 -0.000248 -0.000291 -0.000780 -0.000639 -0.001822 -0.001028 -0.000417 -0.000403 -0.001011 -0.000246 -0.000181 -0.000301 -0.001367 -0.000849 -0.001518 -0.000474 -0.000867 -0.000417 -0.000721 -0.000494 -0.000791 -0.000437 -0.001638 -0.000722 0.006265 0.002136 0.002363 0.001151 0.001587 0.000102 -0.000077 -0.000123 0.000100 -0.000188 -0.000017 0.000018 0.000158 0.000371 -0.000107 0.004589 0.001609 0.001755 0.001093 0.000704 -0.001558 -0.003412 -0.001943 -0.013460 -0.043101 0.024808 -0.082676 0.002545 -0.016021 0.000721 -0.001529 0.014247 -0.003097 -0.008302 -0.009587 -0.000592 -0.000413 0.000089 -0.001619 -0.000644 -0.005947</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="75">-0.054847 -0.041147 0.020522 0.001499 -0.000985 -0.002177 -0.000603 -0.000489 -0.000078 -0.000115 0.000035 0.000185 0.000666 0.000957 -0.000849 -0.002065 -0.000835 -0.000516 0.000091 -0.000127 -0.000085 0.000157 0.000832 0.001146 -0.000182 0.000022 -0.000686 -0.000543 -0.000721 -0.000425 -0.000597 -0.000485 -0.000212 -0.000193 -0.010306 -0.001313 -0.001062 -0.000114 -0.001040 0.001566 0.000610 0.000532 0.000388 0.000633 0.002301 0.000646 0.000384 0.000143 0.000562 -0.004346 -0.000751 -0.000585 -0.000658 0.000324 -0.000518 -0.004312 0.002405 0.122690 0.027901 -0.051718 -0.137961 -0.027758 -0.022357 0.000032 0.002439 -0.005477 0.003048 0.000192 0.026317 -0.007980 -0.003439 -0.003443 -0.001165 0.000609 -0.007198</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="75">0.017004 0.018731 0.189918 -0.043538 -0.001405 -0.002363 -0.000309 -0.000431 -0.000338 -0.000198 -0.000453 -0.000179 -0.000705 -0.000409 0.001839 0.002426 0.000363 0.000463 0.000475 0.000231 0.000470 0.000219 0.001099 0.000465 0.001366 0.002048 0.000710 0.000742 0.000034 0.000020 -0.000579 -0.000620 -0.000900 -0.001881 0.005773 -0.000867 -0.000381 -0.001137 -0.001332 0.000219 0.000068 0.000168 0.000024 0.000001 0.000179 -0.000095 0.000032 -0.000310 -0.000133 0.003580 0.000907 0.000460 0.001209 0.000822 -0.001150 0.003365 0.000255 -0.061177 0.016535 -0.047963 0.152456 0.033340 0.011638 -0.001485 -0.000324 -0.000923 -0.001607 -0.000718 -0.008574 -0.013426 -0.005130 -0.005648 -0.001600 -0.003416 0.004907</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="75">-0.134651 0.040414 0.248591 0.045689 0.001417 0.000839 0.000628 0.000241 0.000548 0.000340 0.000739 0.000509 0.001306 0.001069 0.000545 0.000080 0.000588 0.000133 0.000528 0.000310 0.000789 0.000547 0.001477 0.001426 -0.002468 -0.002376 -0.001099 -0.000586 -0.000659 -0.000324 -0.001004 -0.000540 -0.002206 -0.002237 -0.005210 -0.000334 -0.000089 -0.000811 -0.000361 -0.000120 -0.000119 -0.000276 -0.000029 -0.000000 -0.000744 -0.000223 0.000039 -0.000264 -0.000235 0.000158 -0.000446 -0.000210 -0.000569 -0.000785 0.002906 0.004854 -0.003457 -0.137902 -0.038890 0.009657 0.047966 -0.011057 -0.013754 0.001814 -0.000284 0.001510 -0.002536 -0.019103 -0.006576 0.006837 0.004300 0.001667 0.002251 0.004082 0.000847</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="75">0.177023 -0.012771 0.019236 -0.012858 -0.000467 -0.000299 -0.000108 -0.000058 -0.000142 -0.000094 -0.000315 -0.000170 -0.000755 -0.000679 0.000471 0.000178 0.000106 0.000055 0.000247 0.000113 0.000339 0.000214 0.001226 0.000855 -0.000566 -0.001832 -0.000264 -0.000246 0.000008 0.000003 0.000276 0.000230 0.000677 0.001603 -0.001629 0.000842 0.001181 0.002018 0.000650 -0.001420 -0.000683 -0.000590 -0.000711 -0.000516 0.001955 0.001013 0.000831 0.000913 0.000666 -0.004893 -0.001347 -0.001315 -0.000927 -0.001900 -0.001089 0.001758 0.000022 0.123386 0.000986 0.032157 -0.018701 -0.014487 -0.005161 -0.001634 -0.001102 0.011000 0.003619 0.006839 0.032442 0.005618 -0.002075 -0.000894 -0.000623 -0.003646 0.000196</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">-0.2322 0.6979 -0.6775 0.5085 0.6808 0.5271 0.8292 -0.2221 -0.513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2834 0.0439 0.2395</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.943 -1.076 -5.868</vector3>
                     <vector3 dictRef="g:coupling.g">2.477 -0.384 -2.094</vector3>
                     <vector3 dictRef="g:coupling.ten">2.316 -0.359 -1.957</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5274 0.1853 0.8291 0.7491 -0.359 0.5567 0.4008 0.9147 0.0505</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0697 0.0215 0.0482</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.803 2.711 6.092</vector3>
                     <vector3 dictRef="g:coupling.g">-3.141 0.967 2.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.936 0.904 2.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8446 -0.2487 -0.4742 0.256 -0.5902 0.7656 0.4702 0.768 0.4348</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4122 0.0888 0.3233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-52.049 11.217 40.831</vector3>
                     <vector3 dictRef="g:coupling.g">-18.572 4.003 14.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-17.362 3.742 13.62</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7726 0.4073 -0.487 0.0531 0.7229 0.6889 0.6327 -0.5581 0.5369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0602 -0.0085 0.0687</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.606 -1.07 8.676</vector3>
                     <vector3 dictRef="g:coupling.g">-2.714 -0.382 3.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.537 -0.357 2.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4829 0.6354 -0.6025 -0.0135 0.6934 0.7204 0.8756 -0.3398 0.3434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.196 0.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.07 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.065 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2267 -0.1837 0.9565 0.3673 0.8934 0.2587 0.9021 -0.41 0.135</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 -1.077 2.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.384 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.359 0.772</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3203 0.0075 0.9473 0.1776 0.9827 0.0523 0.9305 -0.185 0.3161</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.066 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.024 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.059</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">-0.3104 -0.6323 0.7098 0.1037 0.7197 0.6865 0.9449 -0.2867 0.1579</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.274 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.098 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.091 0.188</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">0.3063 0.9498 -0.0634 -0.435 0.1989 0.8782 0.8468 -0.2414 0.4741</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.051 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.018 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.017 0.044</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">0.4351 0.8203 -0.3712 -0.272 0.5127 0.8143 0.8583 -0.2533 0.4462</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.106</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">0.7105 0.3124 -0.6305 0.0506 0.8711 0.4885 0.7018 -0.379 0.6031</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.06 0.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.022 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.049</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">0.6994 0.5356 -0.4733 -0.2681 0.8104 0.5208 0.6625 -0.2374 0.7104</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.182 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.065 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.061 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4258 0.9022 0.0682 -0.6782 0.2684 0.6841 0.5989 -0.3376 0.7262</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.124 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.044 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.041 0.094</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">0.8499 0.4074 -0.3342 -0.2343 0.8602 0.4529 0.472 -0.3066 0.8266</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.499 -0.472 0.971</vector3>
                     <vector3 dictRef="g:coupling.g">-0.178 -0.168 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.166 -0.157 0.324</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">-0.3145 0.9355 -0.1609 -0.1997 0.1005 0.9747 0.928 0.3386 0.1552</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -9.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.338 -0.122 0.461</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.044 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.041 0.154</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">-0.327 0.7388 -0.5893 -0.265 0.5269 0.8076 0.9071 0.4202 0.0234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.197 -1.054 2.251</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.376 0.803</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.351 0.751</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">-0.2507 -0.0196 0.9679 -0.1939 0.9805 -0.0304 0.9484 0.1953 0.2496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.066 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.024 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.022 0.066</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">-0.2383 0.8781 -0.415 -0.2033 0.3727 0.9054 0.9497 0.3001 0.0897</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.279 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.1 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.093 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1966 0.9741 -0.1115 -0.4423 0.0134 0.8968 0.8751 0.2256 0.4282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.022 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.008 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.007 0.058</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">-0.2415 0.9555 -0.1692 -0.4442 0.0462 0.8947 0.8628 0.2912 0.4133</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.147 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.052 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.049 0.107</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">-0.6478 0.0898 0.7565 -0.2505 0.9127 -0.3229 0.7194 0.3987 0.5688</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.058 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.019 0.052</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">0.7259 -0.3951 -0.563 0.1174 0.8777 -0.4646 0.6777 0.2711 0.6835</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.205 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.069 0.14</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">-0.2417 0.9305 -0.2753 0.7434 -0.0047 -0.6688 0.6236 0.3663 0.6906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.107 0.378</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.038 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.036 0.126</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">0.5886 0.5777 -0.5655 -0.6376 0.7618 0.1145 0.497 0.2932 0.8167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.646 -0.592 1.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.211 0.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.198 0.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5404 0.7012 -0.465 0.253 0.6625 0.7051 0.8024 0.2634 -0.5354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.215 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.077 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.072 0.17</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">0.754 -0.2615 0.6026 -0.1522 0.8229 0.5474 0.639 0.5044 -0.5807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.151 -1.105 2.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.411 -0.394 0.805</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.384 -0.369 0.753</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">0.4216 -0.2522 0.871 -0.1172 0.9373 0.3282 0.8992 0.2404 -0.3656</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.141 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.05 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.047 0.098</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">0.4719 -0.5328 0.7025 -0.1079 0.7559 0.6458 0.875 0.3805 -0.2992</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.391 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.14 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.13 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">0.2703 -0.0916 0.9584 0.0121 0.9957 0.0918 0.9627 0.0132 -0.2702</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.097 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.034 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.032 0.073</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">0.1871 -0.5891 0.7861 0.1213 0.808 0.5766 0.9748 0.0125 -0.2226</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.26 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2948 -0.3266 0.898 0.3272 0.9175 0.2262 0.8978 -0.2272 -0.3773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.125 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.042 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0851 0.7711 -0.631 0.4537 0.5339 0.7136 0.8871 -0.347 -0.3044</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.35 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.117 0.24</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">0.0212 0.9378 -0.3465 0.5687 0.2737 0.7756 0.8222 -0.2135 -0.5276</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.213 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.076 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.071 0.157</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">-0.0358 0.7407 -0.6708 0.7213 0.4838 0.4957 0.6917 -0.4661 -0.5516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.111 -1.005 2.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.359 0.755</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.335 0.706</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">0.3135 -0.0144 0.9495 -0.6831 0.6911 0.2361 0.6596 0.7226 -0.2068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 0.0 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.611 0.0 1.61</vector3>
                     <vector3 dictRef="g:coupling.g">-0.575 0.0 0.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.537 0.0 0.537</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">0.2511 -0.1594 0.9548 0.932 0.3061 -0.194 -0.2613 0.9386 0.2254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.139 0.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.05 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.046 0.115</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">-0.2711 -0.3104 0.9111 0.9578 0.0069 0.2874 -0.0955 0.9506 0.2954</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.767 -0.709 1.477</vector3>
                     <vector3 dictRef="g:coupling.g">-0.274 -0.253 0.527</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.237 0.493</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">-0.184 -0.6297 0.7547 0.9295 0.1382 0.3418 -0.3196 0.7644 0.5599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.854 -0.803 1.657</vector3>
                     <vector3 dictRef="g:coupling.g">-0.305 -0.286 0.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.285 -0.268 0.553</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">0.6528 0.1364 0.7451 -0.6267 -0.4552 0.6324 -0.4254 0.8799 0.2117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.661 -0.614 1.274</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.219 0.455</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.205 0.425</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9899 -0.1395 -0.0243 0.1315 0.8417 0.5237 -0.0526 -0.5216 0.8516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.1 0.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.036 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.033 0.109</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">0.9917 0.0353 0.1233 -0.0944 0.8518 0.5153 -0.0868 -0.5227 0.8481</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.067 0.14</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.024 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.022 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9321 -0.3596 0.0438 0.2797 0.7913 0.5437 -0.2302 -0.4945 0.8381</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.25 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.089 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.083 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9988 0.0153 0.0459 -0.0409 0.7742 0.6316 -0.0259 -0.6328 0.7739</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.257 0.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</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">0.9948 -0.0924 -0.0438 0.1023 0.896 0.4321 -7.0E-4 -0.4343 0.9008</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.233 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.083 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9331 -0.2597 0.2487 0.3461 0.8362 -0.4253 -0.0975 0.483 0.8702</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -9.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.126 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.045 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.042 0.155</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">-0.5762 0.6188 -0.534 0.8096 0.5219 -0.2687 -0.1124 0.5871 0.8017</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.103 -0.087 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.031 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.0665 0.7502 -0.6578 0.9973 -0.0702 0.0208 0.0305 0.6574 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.29 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1136 -0.6763 0.7279 0.9683 0.0886 0.2334 -0.2223 0.7313 0.6448</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 -0.324 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.115 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.108 0.226</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">-0.4803 0.6973 -0.532 0.8585 0.4981 -0.1223 -0.1797 0.5154 0.8379</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.267 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.089 0.182</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">-0.2583 0.4446 0.8577 0.893 -0.2289 0.3876 0.3686 0.866 -0.3379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0011 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.93 -0.147 1.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.052 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.049 0.359</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">0.14 0.3727 0.9174 0.9478 -0.3185 -0.0152 0.2865 0.8716 -0.3978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.155 0.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.055 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.052 0.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.9889 -0.1059 0.1045 -0.0515 0.4157 0.908 0.1396 0.9033 -0.4056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.627 1.289</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.224 0.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.209 0.43</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">0.8014 -0.2002 0.5636 -0.3877 0.5436 0.7444 0.4554 0.8151 -0.3581</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.607 -0.554 1.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.198 0.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.185 0.387</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5115 0.4553 0.7288 0.81 -0.5387 -0.2319 0.287 0.7089 -0.6443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.754 -0.721 1.475</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.404 0.4254 0.8099 0.4339 0.8685 -0.2397 0.8053 -0.2546 0.5354</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2564 -0.2765 0.9262 -0.3336 0.9246 0.1837 0.9072 0.2618 0.3293</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8082 -0.246 0.535 0.1945 0.9691 0.1517 -0.5558 -0.0186 0.8311</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9111 0.0313 0.411 0.1612 0.8906 -0.4252 -0.3794 0.4537 0.8064</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3465 0.9195 -0.1857 0.6698 0.3811 0.6372 -0.6567 -0.0964 0.748</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2946 -0.432 0.8524 0.6709 0.5417 0.5064 -0.6805 0.7211 0.1302</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3309 0.654 0.6803 0.1984 -0.6566 0.7277 0.9226 0.3758 0.0875</matrix>
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                  </module>
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                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.072 0.4264 0.9017 -0.6147 0.693 -0.3768 0.7855 0.5814 -0.2122</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1437 0.3124 0.939 -0.2583 0.9278 -0.2691 0.9553 0.2038 -0.214</matrix>
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                  </module>
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                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8043 0.0786 -0.589 0.3328 0.7616 0.5561 -0.4923 0.6432 -0.5864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0033</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3473 0.9041 0.249 0.9362 -0.3494 -0.0371 -0.0535 -0.246 0.9678</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5393 -0.347 0.7673 0.8421 -0.2134 0.4954 -0.0082 0.9133 0.4073</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0996 0.9156 -0.3894 0.8935 0.09 0.44 -0.4379 0.3918 0.8091</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                             dataType="xsd:double"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4682 -0.1157 0.876 0.4004 0.856 0.327 0.7877 -0.5038 0.3544</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                             dataType="xsd:double"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
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                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C11-44</scalar>
                           <formula concise="C 24.0 H 31.0 Co 3.0 N 3.0 O 13.0 Ru 1.0" formalCharge="0">
                              <atomArray count="24.0 31.0 3.0 3.0 13.0 1.0" elementType="C H Co N O Ru"/>
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                           <scalar dataType="xsd:string" dictRef="cc:jobname">BASTIABS</scalar>
                           <scalar dataType="xsd:date">2021-12-02T00:00:00.000</scalar>
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                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
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                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">2</scalar>
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                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-6320.2149145</scalar>
                           <scalar dataType="xsd:string">S2=0.76574</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.750203</scalar>
                           <scalar dataType="xsd:string">RMSD=3.310e-09</scalar>
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                           <scalar dataType="xsd:string">Quadrupole=50.5864573,-26.4235182,-24.1629392,-1.2316763,15.3168761,-1.838198</scalar>
                           <scalar dataType="xsd:string">PG=Unknown</scalar>
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