<?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-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CECILIA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">106</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">516</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28BIN3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28BIN3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</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">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-2.49187"
                        y3="-0.98481"
                        z3="-1.08361"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.25101"
                        y3="-2.14758"
                        z3="0.02917"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.73115"
                        y3="-3.26449"
                        z3="-0.8842"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.88588"
                        y3="-3.74597"
                        z3="-1.39726"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-4.25439"
                        y3="-4.03869"
                        z3="-0.29632"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.43008"
                        y3="-2.9008"
                        z3="-1.64929"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.41793"
                        y3="-1.43073"
                        z3="0.7003"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-4.9730"
                        y3="-2.13756"
                        z3="1.34329"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.06464"
                        y3="-0.60707"
                        z3="1.33886"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.12616"
                        y3="-1.02182"
                        z3="-0.03311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.24078"
                        y3="-2.65241"
                        z3="1.05468"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.39234"
                        y3="-3.15432"
                        z3="0.56363"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.84888"
                        y3="-1.83719"
                        z3="1.67705"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.73633"
                        y3="-3.38528"
                        z3="1.71239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.40275"
                        y3="2.38911"
                        z3="-0.31036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.53849"
                        y3="1.88428"
                        z3="1.54302"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.80336"
                        y3="2.07027"
                        z3="2.31334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73843"
                        y3="2.64405"
                        z3="1.22005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.81395"
                        y3="3.29653"
                        z3="0.16441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.16832"
                        y3="1.13577"
                        z3="2.75712"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.64067"
                        y3="2.78748"
                        z3="3.13366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.47541"
                        y3="3.35178"
                        z3="1.62093"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6980"
                        y3="4.38334"
                        z3="0.30569"/>
                  <atom elementType="N"
                        id="a24"
                        x3="-1.5613"
                        y3="2.61899"
                        z3="0.40865"/>
                  <atom elementType="N"
                        id="a25"
                        x3="-0.4476"
                        y3="1.20064"
                        z3="1.66896"/>
                  <atom elementType="N"
                        id="a26"
                        x3="0.27113"
                        y3="1.52181"
                        z3="0.54323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.29006"
                        y3="1.8189"
                        z3="0.74728"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.15016"
                        y3="3.12203"
                        z3="-0.86713"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.50786"
                        y3="0.88034"
                        z3="0.32429"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.55136"
                        y3="1.54221"
                        z3="-0.30588"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.66404"
                        y3="-0.43798"
                        z3="0.77051"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.7736"
                        y3="0.89027"
                        z3="-0.50171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.45815"
                        y3="2.57213"
                        z3="-0.64305"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.87298"
                        y3="-1.09081"
                        z3="0.55461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.82907"
                        y3="-0.92242"
                        z3="1.27071"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.94871"
                        y3="-0.43986"
                        z3="-0.08729"/>
                  <atom elementType="B"
                        id="a37"
                        x3="-0.13936"
                        y3="2.9037"
                        z3="-1.70247"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.99253"
                        y3="3.62941"
                        z3="-2.16991"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.83274"
                        y3="2.60433"
                        z3="-2.34795"/>
                  <atom elementType="O"
                        id="a40"
                        x3="4.72778"
                        y3="1.60429"
                        z3="-1.13683"/>
                  <atom elementType="O"
                        id="a41"
                        x3="5.1071"
                        y3="-1.08507"
                        z3="-0.38326"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.08863"
                        y3="-2.38561"
                        z3="0.89258"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.02689"
                        y3="-3.13564"
                        z3="1.41881"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.17905"
                        y3="-3.17883"
                        z3="0.71438"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.40944"
                        y3="-4.15141"
                        z3="1.58141"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.67046"
                        y3="-2.7301"
                        z3="2.38059"/>
                  <atom elementType="C"
                        id="a47"
                        x3="5.8830"
                        y3="-1.57963"
                        z3="0.68318"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.02283"
                        y3="-0.81052"
                        z3="1.46677"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.42861"
                        y3="-2.47138"
                        z3="1.13948"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.86583"
                        y3="-1.83922"
                        z3="0.26489"/>
                  <atom elementType="C"
                        id="a51"
                        x3="6.0732"
                        y3="1.5187"
                        z3="-0.72363"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.1524"
                        y3="1.39786"
                        z3="0.36918"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.60107"
                        y3="0.68657"
                        z3="-1.21261"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.54693"
                        y3="2.46748"
                        z3="-1.00919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C18H28BIN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.9263699999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H19BN3O3.C4H9I/c1-19-10-7-9(8-11(20-2)13(10)21-3)18-14(15)17-6-4-5-12(17)16-18;1-4(2,3)5/h7-8H,4-6,15H2,1-3H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,51,47,18,17,19,31,30,29,34,32,16,36,15,37,25,24,26,42,40,41;3,7,11,2,1/E:(1,2)(7,8)(10,11)(19,20);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2;/rA:54nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3BHHOOOCHHHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s15;s37;s37;s32;s36;s34;s42;s43;s43;s43;s41;s47;s47;s47;s40;s51;s51;s51;/rC:-2.4919,-.9848,-1.0836;-3.251,-2.1476,.0292;-3.7311,-3.2645,-.8842;-2.8859,-3.746,-1.3973;-4.2544,-4.0387,-.2963;-4.4301,-2.9008,-1.6493;-4.4179,-1.4307,.7003;-4.973,-2.1376,1.3433;-4.0646,-.6071,1.3389;-5.1262,-1.0218,-.0331;-2.2408,-2.6524,1.0547;-1.3923,-3.1543,.5636;-1.8489,-1.8372,1.677;-2.7363,-3.3853,1.7124;-.4027,2.3891,-.3104;-1.5385,1.8843,1.543;-2.8034,2.0703,2.3133;-3.7384,2.6441,1.2201;-2.814,3.2965,.1644;-3.1683,1.1358,2.7571;-2.6407,2.7875,3.1337;-4.4754,3.3518,1.6209;-2.698,4.3833,.3057;-1.5613,2.619,.4087;-.4476,1.2006,1.669;.2711,1.5218,.5432;-4.2901,1.8189,.7473;-3.1502,3.122,-.8671;1.5079,.8803,.3243;2.5514,1.5422,-.3059;1.664,-.438,.7705;3.7736,.8903,-.5017;2.4581,2.5721,-.6431;2.873,-1.0908,.5546;.8291,-.9224,1.2707;3.9487,-.4399,-.0873;-.1394,2.9037,-1.7025;-.9925,3.6294,-2.1699;.8327,2.6043,-2.3479;4.7278,1.6043,-1.1368;5.1071,-1.0851,-.3833;3.0886,-2.3856,.8926;2.0269,-3.1356,1.4188;1.179,-3.1788,.7144;2.4094,-4.1514,1.5814;1.6705,-2.7301,2.3806;5.883,-1.5796,.6832;6.0228,-.8105,1.4668;5.4286,-2.4714,1.1395;6.8658,-1.8392,.2649;6.0732,1.5187,-.7236;6.1524,1.3979,.3692;6.6011,.6866,-1.2126;6.5469,2.4675,-1.0092;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=8tay_tBuI_add1.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=8tay_tBuI_add1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput</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=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</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//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=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</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=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//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=110/2</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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 11 1 1 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 11.0093053 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">-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 /usr/local/CompChem/Gaussian/g16/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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 3 3 3 7 7 7 9 9 11 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 37 37 40 41 42 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 7 11 4 5 6 8 9 10 20 27 12 13 14 44 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 40 36 42 41 38 39 51 47 43 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.7795 1.5206 1.5251 1.5255 1.0998 1.104 1.0982 1.1051 1.1005 1.0985 2.4192 2.5072 1.1013 1.098 1.1024 2.5759 1.3828 1.391 1.5074 1.4926 1.3517 1.2935 1.5488 1.097 1.1017 1.5475 1.0976 1.0994 1.1021 1.4449 1.0989 1.3737 1.4103 1.3871 1.4005 1.399 1.0877 1.3908 1.0872 1.4042 1.3504 1.4117 1.3555 1.3586 1.2137 1.2047 1.41 1.4085 1.4024 1.1031 1.0975 1.103 1.1068 1.0999 1.0992 1.1023 1.1001 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 20 2 2 2 12 12 13 11 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 9 15 15 16 16 15 15 25 9 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 15 15 38 32 36 34 42 42 42 44 44 45 12 41 41 41 48 48 49 40 40 40 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 11 11 11 11 11 11 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 24 24 24 25 26 26 26 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 37 37 37 40 41 42 43 43 43 43 43 43 44 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 27 27 12 13 14 13 14 14 44 26 37 37 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 17 16 19 19 26 25 29 29 18 30 31 31 32 33 33 34 35 35 36 40 40 36 42 42 34 41 41 38 39 39 51 47 43 44 45 46 45 46 46 43 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">103.8299 107.1247 110.7392 111.5901 111.7047 111.4954 111.0442 110.1755 112.0958 107.7988 108.0059 107.5527 109.8599 111.1933 111.9916 107.6002 107.6221 108.4084 123.948 58.302 111.1775 111.8216 108.8687 108.4297 108.0204 108.4132 138.3551 100.9803 124.7407 134.0213 110.5538 136.9082 112.532 101.1552 112.616 109.8917 113.5966 111.9359 107.6069 106.0846 112.7325 109.1727 112.2349 108.836 107.7047 113.0292 101.8231 112.9924 110.4591 108.0063 110.4539 119.9873 109.3824 135.7591 114.2895 103.762 113.2775 127.8188 118.6658 125.4259 120.8767 118.4562 120.6638 119.8984 121.8813 118.2112 119.2955 118.7091 121.994 120.6022 115.8961 123.4729 121.0984 123.2283 115.6331 118.4216 119.4667 121.9909 115.9116 123.4362 120.6286 120.2838 118.1319 118.9468 111.2969 106.6595 112.037 109.0422 108.8355 108.8896 143.5348 111.2001 111.7889 106.6984 108.775 108.6954 109.6186 111.4515 111.9327 106.4359 108.8604 108.753 109.325</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="2">A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.25</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.8355</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 2 8 10 27 7 20 2 13 14 11 26 26 37 37 24 24 37 37 24 24 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 16 18 21 17 17 17 22 22 22 27 27 27 17 19 22 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 40 40 30 36 31 31 42 42 31 36 32 34 32 32 32 36 36 36 34 34 34 42 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">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 7 7 7 9 9 9 11 11 11 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 40 40 40 41 41 41 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 20 27 27 12 12 12 44 24 24 24 24 26 26 26 26 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 20 20 20 19 19 19 19 19 19 19 19 19 27 27 27 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 36 36 36 36 42 42 41 41 51 51 51 47 47 47 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 27 27 27 17 18 18 44 44 44 43 16 19 16 19 25 29 25 29 38 39 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 9 9 9 23 24 28 23 24 28 23 24 28 9 9 9 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 40 36 40 36 42 36 42 34 41 34 41 51 51 32 41 32 41 43 43 47 47 52 53 54 48 49 50 44 45 46 12 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">62.4351 -178.2043 -58.4726 177.4937 -63.1457 56.5859 -56.9387 62.4219 -177.8464 175.504 -65.4922 55.9652 62.4914 -178.5047 -57.0474 -63.1918 55.812 177.2694 -59.8796 61.4751 -178.7617 55.3235 176.6782 -63.5586 -179.0567 -57.702 62.0612 106.3614 -133.2901 -17.1665 -31.6716 -163.6652 13.4993 134.4085 11.0901 -106.2018 37.9493 -2.3749 -172.8721 172.4989 2.0016 2.5427 176.8019 -171.5968 2.6624 4.2118 -174.0236 177.2052 -1.0301 18.3658 139.9761 -100.0764 -160.6439 -39.0336 80.9139 -177.7 -4.9598 1.5675 174.3077 179.0673 0.0712 -24.2716 -147.4877 92.8579 -145.1928 91.591 -28.0633 92.6825 -30.5336 -150.188 -70.2211 44.0264 168.52 -96.6854 21.8057 140.2733 26.8434 145.3344 -96.1979 145.9598 -95.5491 22.9185 -0.1993 115.1753 -122.9143 159.1961 -10.9659 -80.4936 109.3444 38.9309 -131.2311 -1.7213 -176.5544 39.0518 -141.5981 -146.9594 32.3908 179.4183 0.5363 0.0825 -178.7995 179.5109 -0.0525 -1.1375 179.2991 1.1525 179.2674 -179.9248 -1.8099 0.978 -176.6145 -179.4735 2.934 -1.2944 174.7899 -179.2613 -3.1771 140.6411 -41.3041 0.2246 -175.7555 177.991 2.0109 3.6385 -174.075 120.7728 -63.2879 -35.0608 87.1233 -153.4883 -48.2927 73.4987 -166.6714 59.0016 177.829 -63.1132 -142.042 100.5673 -18.0922</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">543</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">516</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">888</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">543</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2776.1922296403</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module 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 82 out of a maximum of 312</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="156">0.00013 0.00061 0.00078 0.00177 0.00191 0.00212 0.00319 0.00384 0.00431 0.00516 0.00562 0.00681 0.00938 0.01022 0.01232 0.01262 0.01404 0.01504 0.01722 0.01795 0.01889 0.01991 0.02061 0.02088 0.02118 0.02128 0.02161 0.02200 0.02275 0.02338 0.02611 0.02659 0.02781 0.03168 0.03249 0.03848 0.04100 0.04168 0.04299 0.04508 0.04641 0.05163 0.05396 0.05463 0.05488 0.05694 0.05840 0.05962 0.06038 0.06175 0.06799 0.07125 0.07453 0.07950 0.08383 0.08397 0.09153 0.09335 0.10026 0.10135 0.10161 0.10679 0.10765 0.11250 0.11386 0.11924 0.12152 0.13041 0.13615 0.14541 0.14684 0.15055 0.15872 0.15962 0.15980 0.15998 0.16009 0.16021 0.16026 0.16045 0.16113 0.16179 0.16287 0.16701 0.17076 0.17856 0.18012 0.22396 0.22700 0.23032 0.23666 0.23707 0.23732 0.24339 0.24428 0.24783 0.25014 0.25182 0.25384 0.25818 0.26387 0.26589 0.28367 0.28707 0.29379 0.30242 0.30600 0.30984 0.31459 0.32215 0.32759 0.32988 0.33136 0.33255 0.33300 0.33346 0.33446 0.33470 0.33482 0.33501 0.33538 0.33727 0.33766 0.33789 0.33804 0.33865 0.33882 0.33911 0.33970 0.33984 0.34098 0.34232 0.34821 0.35670 0.35763 0.36836 0.37924 0.40117 0.42921 0.43100 0.43701 0.43900 0.44331 0.44564 0.45209 0.46557 0.46845 0.47462 0.48117 0.49888 0.50345 0.52829 0.54996 0.56953 0.65194 0.77027</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.03245284e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="302">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="302">4.18594 2.88051 2.88049 2.88053 2.07706 2.08583 2.07737 2.08565 2.07730 2.07739 4.39519 5.28449 2.07815 2.07788 2.08694 5.11329 2.61072 2.63602 2.84665 2.82061 2.54989 2.44432 2.92688 2.07418 2.08205 2.92516 2.07386 2.07896 2.08294 2.73092 2.07723 2.60241 2.66523 2.62010 2.65075 2.65123 2.05324 2.62541 2.05144 2.65025 2.54958 2.67251 2.55562 2.57367 2.29180 2.27199 2.65949 2.66509 2.64709 2.08571 2.07279 2.08600 2.08819 2.07815 2.07510 2.08553 2.07574 2.07525 1.87639 1.87818 1.87109 1.94434 1.94783 1.94185 1.94868 1.89659 1.95194 1.88494 1.89372 1.88581 1.89906 1.94511 1.95322 1.88263 1.88608 1.89556 2.26139 0.95854 1.94965 1.94776 1.89565 1.88905 1.88867 1.89136 1.84814 1.76288 2.16306 2.35448 1.93196 2.38875 1.96247 1.76556 1.96762 1.91584 1.98105 1.95742 1.87608 1.85231 1.96691 1.90512 1.95788 1.89854 1.88189 1.97569 1.77668 1.96959 1.92698 1.88541 1.92827 2.18016 1.91379 2.36799 1.99516 1.81431 1.97058 2.25076 2.06143 2.05740 2.11751 2.06376 2.10172 2.09816 2.12857 2.05632 2.08290 2.07543 2.12485 2.10025 2.00416 2.17819 2.11513 2.15339 2.01428 2.06793 2.10785 2.10550 2.01865 2.15672 2.10750 2.12502 2.04208 2.07541 1.94850 1.86052 1.95270 1.90145 1.89751 1.90193 2.67568 1.94077 1.94877 1.86437 1.90172 1.90004 1.90717 1.94401 1.95836 1.85165 1.90270 1.89378 1.91172 3.21994 3.17792 1.06084 3.13803 -1.06490 3.11462 -1.09138 0.98887 -0.98629 1.09090 -3.11203 -3.13794 -1.06419 1.06228 1.09255 -3.11689 -0.99042 -1.09306 0.98069 3.10716 -1.04338 1.07406 -3.12517 1.00695 3.12439 -1.07484 -3.09257 -0.97513 1.10883 1.50468 -2.69497 -0.65484 -0.70634 -2.77866 0.32660 -2.89508 1.23699 -0.80917 -1.51903 -0.03415 -3.04424 3.03822 0.02813 0.03510 -3.13850 -3.02538 0.08420 0.07327 -3.04135 3.11885 0.00424 0.31081 2.43250 -1.75985 -2.83156 -0.70988 1.38096 -3.11835 -0.07746 0.02382 3.06471 3.14149 -0.00089 -0.41619 -2.56562 1.62720 -2.52844 1.60531 -0.48506 1.62422 -0.52521 -2.61558 -1.01683 0.97762 -3.13047 -1.69012 0.37799 2.44477 0.46498 2.53309 -1.68331 2.54528 -1.66979 0.39699 -0.06568 1.94820 -2.20778 2.81038 -0.19529 -1.37022 1.90730 0.71430 -2.29137 -0.02261 -3.13598 0.46391 -2.69867 -2.71111 0.40949 3.13826 0.01479 0.01812 -3.10536 3.13746 -0.00124 -0.02493 3.11955 0.00191 3.10833 3.12612 -0.05064 0.01197 -3.09866 -3.13260 0.03996 -0.01456 3.06111 -3.11727 -0.04160 2.62026 -0.55831 0.00759 -3.06817 3.12056 0.04480 0.01890 -3.09337 2.02326 -1.18568 -0.76712 1.37152 -2.82461 -0.94984 1.17833 -3.02076 1.04533 3.11991 -1.08575 -1.04074 -3.09081 1.12178</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">0.000007 0.000002 0.001636 0.000291</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">-1.516175e-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>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 3 3 3 7 7 7 9 9 11 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 37 37 40 41 42 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 7 11 4 5 6 8 9 10 20 27 12 13 14 44 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 40 36 42 41 38 39 51 47 43 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">2.2151 1.5243 1.5243 1.5243 1.0991 1.1038 1.0993 1.1037 1.0993 1.0993 2.3255 2.7973 1.0997 1.0996 1.1044 2.7052 1.3815 1.3949 1.5064 1.4926 1.3493 1.2935 1.5488 1.0976 1.1018 1.5479 1.0974 1.1001 1.1022 1.4451 1.0992 1.3771 1.4104 1.3865 1.4027 1.403 1.0865 1.3893 1.0856 1.4025 1.3492 1.4142 1.3524 1.3619 1.2128 1.2023 1.4073 1.4103 1.4008 1.1037 1.0969 1.1039 1.105 1.0997 1.0981 1.1036 1.0984 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 20 2 2 2 12 12 13 11 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 9 15 15 16 16 15 15 25 9 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 15 15 38 32 36 34 42 42 42 44 44 45 12 41 41 41 48 48 49 40 40 40 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 11 11 11 11 11 11 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 24 24 24 25 26 26 26 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 37 37 37 40 41 42 43 43 43 43 43 43 44 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 27 27 12 13 14 13 14 14 44 26 37 37 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 17 16 19 19 26 25 29 29 18 30 31 31 32 33 33 34 35 35 36 40 40 36 42 42 34 41 41 38 39 39 51 47 43 44 45 46 45 46 46 43 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">107.5081 107.6128 107.2067 111.4015 111.6028 111.2601 111.6513 108.6659 111.8375 107.9996 108.5021 108.0497 108.8066 111.4489 111.9115 107.8658 108.0639 108.6071 129.545 54.913 111.707 111.5993 108.6117 108.2361 108.2117 108.3668 105.9122 101.0054 123.9358 134.9001 110.6928 136.865 112.4422 101.1598 112.7351 109.7693 113.5094 112.1494 107.4915 106.1284 112.6952 109.1593 112.1771 108.7782 107.823 113.1981 101.7965 112.8494 110.4079 108.0263 110.4818 124.9359 109.6519 135.6756 114.3135 103.9518 112.9056 128.9605 118.1104 117.8588 121.3255 118.2445 120.4189 120.2156 121.9583 117.8183 119.3422 118.9136 121.744 120.3361 114.8305 124.7996 121.188 123.3797 115.4106 118.4828 120.7704 120.6375 115.6613 123.5677 120.7528 121.753 117.002 118.9112 111.6389 106.5999 111.883 108.9445 108.7213 108.9716 153.3127 111.1979 111.6566 106.8209 108.9606 108.8639 109.2727 111.3828 112.2056 106.0915 109.0169 108.5055 109.5343</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.4581</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 2 8 10 27 7 20 2 13 14 11 26 26 37 37 24 24 37 37 24 24 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 16 18 21 17 17 17 22 22 22 27 27 27 17 19 22 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 40 40 30 36 31 31 42 42 31 36 32 34 32 32 32 36 36 36 34 34 34 42 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">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 7 7 7 9 9 9 11 11 11 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 40 40 40 41 41 41 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 20 27 27 12 12 12 44 24 24 24 24 26 26 26 26 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 20 20 20 19 19 19 19 19 19 19 19 19 27 27 27 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 36 36 36 36 42 42 41 41 51 51 51 47 47 47 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 27 27 27 17 18 18 44 44 44 43 16 19 16 19 25 29 25 29 38 39 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 9 9 9 23 24 28 23 24 28 23 24 28 9 9 9 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 40 36 40 36 42 36 42 34 41 34 41 51 51 32 41 32 41 43 43 47 47 52 53 54 48 49 50 44 45 46 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">60.7766 179.7909 -61.0195 178.4488 -62.5369 56.6527 -56.5163 62.498 -178.3124 -179.7983 -60.9819 60.8575 62.5927 -178.5909 -56.7515 -62.6334 56.183 178.0224 -59.7969 61.5262 -179.0723 57.6779 179.0009 -61.5975 -177.2086 -55.8855 63.516 86.2117 -154.4116 -37.5217 -40.4747 -159.2135 18.7022 -165.8918 70.8562 -46.38 -86.9136 -1.961 -174.4126 174.0646 1.613 2.0155 -179.8045 -173.328 4.8521 4.2065 -174.2472 178.6947 0.241 17.8109 139.3785 -100.8263 -162.2267 -40.6591 79.1361 -178.6592 -4.4398 1.3686 175.588 179.986 -0.0521 -23.8479 -146.9991 93.2307 -144.8717 91.9771 -27.7931 93.0579 -30.0933 -149.8635 -58.2477 56.0279 -179.3495 -96.8354 21.6584 140.0765 26.6413 145.1351 -96.4469 145.8312 -95.675 22.743 -3.7507 111.6372 -126.4853 161.009 -11.1889 -78.5227 109.2794 40.9119 -131.286 -1.2977 -179.6934 26.5615 -154.6424 -155.3392 23.4569 179.807 0.8458 1.0369 -177.9244 179.7648 -0.0706 -1.4278 178.7369 0.1102 178.0943 179.1137 -2.9021 0.6864 -177.5407 -179.4831 2.2898 -0.8338 175.3899 -178.6058 -2.3821 150.1196 -31.9992 0.4337 -175.7952 178.7947 2.5658 1.1088 -177.212 115.925 -67.9328 -43.9534 78.5806 -161.8392 -54.4269 67.5086 -173.082 59.8874 178.7507 -62.2162 -59.7226 -177.1818</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0469451666</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28BIN3O3(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-2.456834"
                                 y3="-0.851567"
                                 z3="-1.09517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.255043"
                                 y3="-1.959279"
                                 z3="0.046074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.77323"
                                 y3="-3.081837"
                                 z3="-0.839155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-2.944987"
                                 y3="-3.604701"
                                 z3="-1.339327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-4.322501"
                                 y3="-3.822631"
                                 z3="-0.232285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-4.45946"
                                 y3="-2.713911"
                                 z3="-1.613651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.396677"
                                 y3="-1.186279"
                                 z3="0.698108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-4.975448"
                                 y3="-1.857293"
                                 z3="1.358345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.015343"
                                 y3="-0.359312"
                                 z3="1.315928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.090657"
                                 y3="-0.77206"
                                 z3="-0.045867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.262465"
                                 y3="-2.47228"
                                 z3="1.084677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.431753"
                                 y3="-3.015105"
                                 z3="0.607025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.842834"
                                 y3="-1.655467"
                                 z3="1.686549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.782636"
                                 y3="-3.170961"
                                 z3="1.760327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.253536"
                                 y3="2.467466"
                                 z3="-0.405864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.405523"
                                 y3="2.04866"
                                 z3="1.458882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.663163"
                                 y3="2.297118"
                                 z3="2.223411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.578281"
                                 y3="2.874732"
                                 z3="1.115355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.632241"
                                 y3="3.468406"
                                 z3="0.044221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.059743"
                                 y3="1.387125"
                                 z3="2.690374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.475911"
                                 y3="3.028829"
                                 z3="3.025478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.290578"
                                 y3="3.617107"
                                 z3="1.497753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.47921"
                                 y3="4.553836"
                                 z3="0.158112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="-1.403423"
                                 y3="2.754857"
                                 z3="0.306324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="-0.3386"
                                 y3="1.331556"
                                 z3="1.602776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="0.390477"
                                 y3="1.599479"
                                 z3="0.46979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.157862"
                                 y3="2.057228"
                                 z3="0.663175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.974412"
                                 y3="3.279515"
                                 z3="-0.982816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.604529"
                                 y3="0.910819"
                                 z3="0.267947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.66992"
                                 y3="1.520548"
                                 z3="-0.378019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.715667"
                                 y3="-0.400382"
                                 z3="0.747383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.869135"
                                 y3="0.822515"
                                 z3="-0.556499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.611882"
                                 y3="2.54422"
                                 z3="-0.741123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.901559"
                                 y3="-1.099356"
                                 z3="0.548844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.864733"
                                 y3="-0.843245"
                                 z3="1.259076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.998784"
                                 y3="-0.50194"
                                 z3="-0.108541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a37"
                                 x3="0.027026"
                                 y3="2.937469"
                                 z3="-1.810338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.800941"
                                 y3="3.679867"
                                 z3="-2.296514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.988209"
                                 y3="2.588878"
                                 z3="-2.447398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="4.847043"
                                 y3="1.487268"
                                 z3="-1.208787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="5.134403"
                                 y3="-1.193603"
                                 z3="-0.387346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.072919"
                                 y3="-2.391826"
                                 z3="0.919524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.986271"
                                 y3="-3.091643"
                                 z3="1.463782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.137319"
                                 y3="-3.12361"
                                 z3="0.760094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.333928"
                                 y3="-4.115459"
                                 z3="1.652219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.64408"
                                 y3="-2.650015"
                                 z3="2.414784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="5.893148"
                                 y3="-1.687303"
                                 z3="0.691757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.059313"
                                 y3="-0.903887"
                                 z3="1.455788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.408649"
                                 y3="-2.551215"
                                 z3="1.170094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.866469"
                                 y3="-1.990779"
                                 z3="0.280812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="6.188829"
                                 y3="1.366232"
                                 z3="-0.792647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.264045"
                                 y3="1.270373"
                                 z3="0.302917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.687876"
                                 y3="0.504487"
                                 z3="-1.260118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.694635"
                                 y3="2.290776"
                                 z3="-1.101731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H28BIN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">443.9263699999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H19BN3O3.C4H9I/c1-19-10-7-9(8-11(20-2)13(10)21-3)18-14(15)17-6-4-5-12(17)16-18;1-4(2,3)5/h7-8H,4-6,15H2,1-3H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,51,47,18,17,19,31,30,29,34,32,16,36,15,37,25,24,26,42,40,41;3,7,11,2,1/E:(1,2)(7,8)(10,11)(19,20);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2;/rA:54nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3BHHOOOCHHHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s15;s37;s37;s32;s36;s34;s42;s43;s43;s43;s41;s47;s47;s47;s40;s51;s51;s51;/rC:-2.4568,-.8516,-1.0952;-3.255,-1.9593,.0461;-3.7732,-3.0818,-.8392;-2.945,-3.6047,-1.3393;-4.3225,-3.8226,-.2323;-4.4595,-2.7139,-1.6137;-4.3967,-1.1863,.6981;-4.9754,-1.8573,1.3583;-4.0153,-.3593,1.3159;-5.0907,-.7721,-.0459;-2.2625,-2.4723,1.0847;-1.4318,-3.0151,.607;-1.8428,-1.6555,1.6865;-2.7826,-3.171,1.7603;-.2535,2.4675,-.4059;-1.4055,2.0487,1.4589;-2.6632,2.2971,2.2234;-3.5783,2.8747,1.1154;-2.6322,3.4684,.0442;-3.0597,1.3871,2.6904;-2.4759,3.0288,3.0255;-4.2906,3.6171,1.4978;-2.4792,4.5538,.1581;-1.4034,2.7549,.3063;-.3386,1.3316,1.6028;.3905,1.5995,.4698;-4.1579,2.0572,.6632;-2.9744,3.2795,-.9828;1.6045,.9108,.2679;2.6699,1.5205,-.378;1.7157,-.4004,.7474;3.8691,.8225,-.5565;2.6119,2.5442,-.7411;2.9016,-1.0994,.5488;.8647,-.8432,1.2591;3.9988,-.5019,-.1085;.027,2.9375,-1.8103;-.8009,3.6799,-2.2965;.9882,2.5889,-2.4474;4.847,1.4873,-1.2088;5.1344,-1.1936,-.3873;3.0729,-2.3918,.9195;1.9863,-3.0916,1.4638;1.1373,-3.1236,.7601;2.3339,-4.1155,1.6522;1.6441,-2.65,2.4148;5.8931,-1.6873,.6918;6.0593,-.9039,1.4558;5.4086,-2.5512,1.1701;6.8665,-1.9908,.2808;6.1888,1.3662,-.7926;6.264,1.2704,.3029;6.6879,.5045,-1.2601;6.6946,2.2908,-1.1017;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2366510 0.0972108 0.0800960</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9411 -2.0633 5.5614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1217</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.1198 -166.6744 -185.2072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0429 1.1047 4.7850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5473 -0.0073 -18.5400 -7.0429 1.1047 4.7850</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.0294 -90.1787 -20.4482 -68.2110 0.4293 33.6104 -45.9019 -41.9288 34.8946 -20.5749</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10045.3348 -4367.4863 -1474.0890 79.3853 203.0682 -76.0854 150.0843 101.6337 124.7879 -2455.5649 -2150.3835 -1011.4902 5.0911 36.6063 -24.4910</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28BIN3O3(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-2.761198"
                                 y3="-0.454776"
                                 z3="-1.395416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.78125"
                                 y3="-2.228421"
                                 z3="-0.068599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.085997"
                                 y3="-3.445383"
                                 z3="-0.934419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-2.321542"
                                 y3="-3.592765"
                                 z3="-1.710289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-3.096865"
                                 y3="-4.342536"
                                 z3="-0.291522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-4.067549"
                                 y3="-3.364358"
                                 z3="-1.422726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.864376"
                                 y3="-2.007137"
                                 z3="0.98084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.888982"
                                 y3="-2.879697"
                                 z3="1.656222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.65815"
                                 y3="-1.115284"
                                 z3="1.58948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-4.859686"
                                 y3="-1.899412"
                                 z3="0.526718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.402049"
                                 y3="-2.327269"
                                 z3="0.572911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.609538"
                                 y3="-2.437639"
                                 z3="-0.181479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.175108"
                                 y3="-1.441277"
                                 z3="1.183292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.38099"
                                 y3="-3.215966"
                                 z3="1.228188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.474516"
                                 y3="2.292757"
                                 z3="-0.077767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.516898"
                                 y3="1.5664"
                                 z3="1.757732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.741194"
                                 y3="1.652359"
                                 z3="2.607183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.734054"
                                 y3="2.334833"
                                 z3="1.633867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.86877"
                                 y3="3.102133"
                                 z3="0.604966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.080903"
                                 y3="0.670899"
                                 z3="2.962251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.536424"
                                 y3="2.272778"
                                 z3="3.494342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.446718"
                                 y3="2.992216"
                                 z3="2.147997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.745508"
                                 y3="4.169397"
                                 z3="0.851324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="-1.603648"
                                 y3="2.411479"
                                 z3="0.70938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="-0.407634"
                                 y3="0.901151"
                                 z3="1.765238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="0.257033"
                                 y3="1.351224"
                                 z3="0.646239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.310542"
                                 y3="1.561339"
                                 z3="1.105013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.261536"
                                 y3="3.032628"
                                 z3="-0.419337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.525002"
                                 y3="0.803355"
                                 z3="0.361206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.458967"
                                 y3="1.500149"
                                 z3="-0.390183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.833054"
                                 y3="-0.462744"
                                 z3="0.880547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.714965"
                                 y3="0.93453"
                                 z3="-0.656357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.259131"
                                 y3="2.49585"
                                 z3="-0.776429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.073785"
                                 y3="-1.026177"
                                 z3="0.609805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.09108"
                                 y3="-0.977721"
                                 z3="1.482837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.035792"
                                 y3="-0.340146"
                                 z3="-0.167331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a37"
                                 x3="-0.293002"
                                 y3="2.993156"
                                 z3="-1.39901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.1824"
                                 y3="3.753989"
                                 z3="-1.716654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.646989"
                                 y3="2.808712"
                                 z3="-2.125569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="4.523314"
                                 y3="1.688318"
                                 z3="-1.430105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="5.214812"
                                 y3="-0.936632"
                                 z3="-0.49741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.437977"
                                 y3="-2.259714"
                                 z3="1.027746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="2.518118"
                                 y3="-3.028115"
                                 z3="1.752726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.599102"
                                 y3="-3.218039"
                                 z3="1.171761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.008856"
                                 y3="-3.985626"
                                 z3="1.965982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.241105"
                                 y3="-2.546546"
                                 z3="2.706596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="6.122814"
                                 y3="-1.18497"
                                 z3="0.552737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.341232"
                                 y3="-0.261466"
                                 z3="1.118871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.741602"
                                 y3="-1.94793"
                                 z3="1.246951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.051315"
                                 y3="-1.546446"
                                 z3="0.091183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="5.924458"
                                 y3="1.635523"
                                 z3="-1.309169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.23741"
                                 y3="1.639287"
                                 z3="-0.250861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.351018"
                                 y3="0.753283"
                                 z3="-1.805414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.305916"
                                 y3="2.546862"
                                 z3="-1.788691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H28BIN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">443.9263699999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H19BN3O3.C4H9I/c1-19-10-7-9(8-11(20-2)13(10)21-3)18-14(15)17-6-4-5-12(17)16-18;1-4(2,3)5/h7-8H,4-6,15H2,1-3H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,51,47,18,17,19,31,30,29,34,32,16,36,15,37,25,24,26,42,40,41;3,7,11,2,1/E:(1,2)(7,8)(10,11)(19,20);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2;/rA:54nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3BHHOOOCHHHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s15;s37;s37;s32;s36;s34;s42;s43;s43;s43;s41;s47;s47;s47;s40;s51;s51;s51;/rC:-2.7612,-.4548,-1.3954;-2.7812,-2.2284,-.0686;-3.086,-3.4454,-.9344;-2.3215,-3.5928,-1.7103;-3.0969,-4.3425,-.2915;-4.0675,-3.3644,-1.4227;-3.8644,-2.0071,.9808;-3.889,-2.8797,1.6562;-3.6582,-1.1153,1.5895;-4.8597,-1.8994,.5267;-1.402,-2.3273,.5729;-.6095,-2.4376,-.1815;-1.1751,-1.4413,1.1833;-1.381,-3.216,1.2282;-.4745,2.2928,-.0778;-1.5169,1.5664,1.7577;-2.7412,1.6524,2.6072;-3.7341,2.3348,1.6339;-2.8688,3.1021,.605;-3.0809,.6709,2.9623;-2.5364,2.2728,3.4943;-4.4467,2.9922,2.148;-2.7455,4.1694,.8513;-1.6036,2.4115,.7094;-.4076,.9012,1.7652;.257,1.3512,.6462;-4.3105,1.5613,1.105;-3.2615,3.0326,-.4193;1.525,.8034,.3612;2.459,1.5001,-.3902;1.8331,-.4627,.8805;3.715,.9345,-.6564;2.2591,2.4958,-.7764;3.0738,-1.0262,.6098;1.0911,-.9777,1.4828;4.0358,-.3401,-.1673;-.293,2.9932,-1.399;-1.1824,3.754,-1.7167;.647,2.8087,-2.1256;4.5233,1.6883,-1.4301;5.2148,-.9366,-.4974;3.438,-2.2597,1.0277;2.5181,-3.0281,1.7527;1.5991,-3.218,1.1718;3.0089,-3.9856,1.966;2.2411,-2.5465,2.7066;6.1228,-1.185,.5527;6.3412,-.2615,1.1189;5.7416,-1.9479,1.247;7.0513,-1.5464,.0912;5.9245,1.6355,-1.3092;6.2374,1.6393,-.2509;6.351,.7533,-1.8054;6.3059,2.5469,-1.7887;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2367370 0.0926957 0.0819243</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 53.</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= 540 540 540 540 540 MxSgAt= 54 MxSgA2= 54.</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">One-electron integral symmetry used in STVInt</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 53.</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= 539 539 539 539 539 MxSgAt= 54 MxSgA2= 54.</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">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="54">I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C B H H O O O C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="54">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 11 1 1 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00001 0.00061 0.00025 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00000 0.00001 0.00001 -0.01121 -0.01530 0.00105 -0.00051 -0.00577 -0.00068 -0.00134 0.00004 0.00277 0.04234 0.02055 0.07063 0.00007 0.00177 -0.01615 0.00852 0.01016 -0.00641 -0.00073 -0.00518 -0.00055 0.00739 0.04451 -0.00588 -0.00600 -0.00082 0.00302 -0.00124 0.00004 -0.00003 0.00000 -0.00004 0.00241 0.00001 0.00002 -0.00001 -0.00064 -0.00001 -0.00003 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00556 0.68616 0.28010 0.01618 0.19292 0.01036 -0.02912 0.03451 0.00955 0.00130 0.04692 -0.00631 0.03458 0.05627 -12.60484 -17.20558 1.18501 -0.57679 -6.48139 -3.05789 -5.98923 0.17206 12.39776 13.68114 6.64089 22.82088 0.31924 7.88949 -18.15190 9.58007 11.42335 -7.21054 -3.24932 -5.82749 -2.47042 8.30945 63.85005 -26.28784 -26.80778 0.49803 -1.83015 0.74866 0.04308 -0.14674 0.01530 -0.19918 2.70886 0.03597 0.07428 -0.03303 -0.71923 -0.04637 -0.12615 -0.03792</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00198 0.24484 0.09995 0.00577 0.06884 0.00369 -0.01039 0.01231 0.00341 0.00046 0.01674 -0.00225 0.01234 0.02008 -4.49772 -6.13938 0.42284 -0.20581 -2.31272 -1.09113 -2.13710 0.06139 4.42383 4.88177 2.36964 8.14306 0.11391 2.81517 -6.47705 3.41841 4.07614 -2.57290 -1.15944 -2.07939 -0.88151 2.96502 22.78329 -9.38016 -9.56568 0.17771 -0.65304 0.26714 0.01537 -0.05236 0.00546 -0.07107 0.96659 0.01284 0.02651 -0.01179 -0.25664 -0.01654 -0.04501 -0.01353</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00185 0.22888 0.09343 0.00540 0.06435 0.00345 -0.00971 0.01151 0.00318 0.00043 0.01565 -0.00211 0.01154 0.01877 -4.20452 -5.73916 0.39528 -0.19240 -2.16196 -1.02000 -1.99779 0.05739 4.13545 4.56354 2.21516 7.61223 0.10649 2.63165 -6.05482 3.19557 3.81042 -2.40518 -1.08386 -1.94384 -0.82404 2.77173 21.29808 -8.76868 -8.94211 0.16612 -0.61047 0.24973 0.01437 -0.04895 0.00510 -0.06644 0.90358 0.01200 0.02478 -0.01102 -0.23991 -0.01547 -0.04208 -0.01265</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="54">-0.000039 -0.000053 -0.000088 -0.000212 -0.000018 0.000096 0.000500 0.000275 0.000767 0.000690 -0.000399 -0.000557 -0.000590 -0.000212 -0.043006 0.011023 0.000692 0.002866 0.005099 0.000807 -0.000134 0.001474 0.001724 -0.082765 -0.025949 -0.104881 0.002712 0.006287 0.014668 -0.017200 -0.013005 0.008973 0.004662 0.006818 -0.000945 -0.011962 -0.024239 -0.000094 0.007490 0.007688 -0.008555 0.004049 -0.000628 -0.000764 -0.000243 -0.000615 0.000478 0.000566 -0.000062 0.000536 0.000399 0.000919 0.000693 0.000804</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="54">0.001543 0.001004 0.000572 0.000624 0.000327 0.000278 0.000063 0.000046 -0.000213 -0.000093 0.001009 0.001214 0.001246 0.000521 0.079509 -0.019755 -0.001727 -0.002433 -0.002108 -0.001238 -0.001437 -0.000975 0.000785 0.144486 0.069946 0.205122 -0.001473 -0.003243 0.005418 -0.023373 -0.014423 0.006403 0.000542 0.007035 0.002019 -0.012928 0.105038 0.008128 -0.005766 0.000888 0.005435 0.006565 0.000960 0.001431 0.000529 0.000890 -0.000113 -0.000412 0.000321 -0.000139 -0.000205 -0.000296 -0.000307 -0.000387</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="54">-0.001504 -0.000951 -0.000485 -0.000412 -0.000309 -0.000374 -0.000563 -0.000321 -0.000555 -0.000597 -0.000610 -0.000657 -0.000656 -0.000308 -0.036503 0.008732 0.001035 -0.000433 -0.002991 0.000431 0.001571 -0.000499 -0.002509 -0.061722 -0.043997 -0.100241 -0.001238 -0.003044 -0.020086 0.040573 0.027428 -0.015376 -0.005205 -0.013853 -0.001075 0.024890 -0.080799 -0.008033 -0.001725 -0.008576 0.003120 -0.010614 -0.000332 -0.000667 -0.000286 -0.000275 -0.000365 -0.000154 -0.000259 -0.000398 -0.000195 -0.000623 -0.000386 -0.000417</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="54">0.002331 0.001870 0.000724 0.000506 0.000463 0.000626 0.000932 0.000578 0.001058 0.000806 0.000966 0.000551 0.001284 0.000540 0.106959 -0.030254 -0.000188 0.000063 -0.004970 0.000317 -0.000641 -0.000679 -0.004809 0.156372 0.106163 0.275455 0.000679 -0.003169 -0.014401 -0.001036 -0.001361 -0.005054 -0.002055 -0.004554 -0.000406 0.007350 0.150638 -0.007705 0.000431 0.000427 0.003717 -0.003132 -0.000630 -0.000401 -0.000375 -0.000483 -0.001587 -0.000546 -0.000581 -0.000570 -0.000073 -0.000024 -0.000118 -0.000049</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="54">0.000536 -0.000630 0.000102 0.000060 -0.000022 0.000142 -0.000330 -0.000264 -0.000692 -0.000152 -0.000135 -0.000068 -0.000450 -0.000189 0.060893 -0.020006 -0.003211 -0.003487 -0.002275 -0.001848 -0.001940 -0.001447 -0.001494 0.087266 0.063531 0.164072 -0.001479 0.000655 -0.013502 0.012609 0.017387 -0.008350 0.000996 -0.008698 -0.000349 0.020597 0.055328 0.018005 -0.018264 -0.000861 0.003933 -0.005233 0.000349 0.000087 0.000103 0.000266 0.001132 0.000636 0.000221 0.000121 0.000015 0.000099 -0.000196 -0.000094</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="54">0.000539 -0.000935 0.000159 0.000144 -0.000043 0.000122 -0.000291 -0.000230 -0.000545 -0.000125 -0.000414 -0.000333 -0.001008 -0.000405 0.094433 -0.032403 -0.000821 -0.000003 -0.000181 -0.000531 0.000204 0.000329 0.001044 0.179013 0.093310 0.271817 -0.000277 -0.000313 -0.018747 0.002209 0.003085 -0.008789 -0.001345 -0.007977 -0.002772 0.020409 0.082836 -0.009362 0.012251 -0.007520 0.012700 -0.005625 -0.000389 -0.000393 -0.000263 -0.000840 -0.001072 -0.000092 -0.000434 -0.000059 -0.000067 -0.000038 -0.000063 -0.000046</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">0.7169 -0.4099 -0.5639 0.3888 -0.4363 0.8115 0.5787 0.801 0.1534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.165 0.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.059 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.055 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7137 -0.6416 -0.2811 0.4016 0.0459 0.9147 0.574 0.7657 -0.2904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.199 -0.171 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.061 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.066 -0.057 0.124</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8401 -0.5422 0.0128 -0.0764 -0.0949 0.9926 0.537 0.8349 0.1211</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.068 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.024 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8473 -0.4384 0.3 -0.3219 0.0254 0.9464 0.4225 0.8984 0.1196</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.242 -0.229 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.082 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.076 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7968 -0.5661 -0.2111 0.2015 -0.0804 0.9762 0.5696 0.8204 -0.05</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 -0.166 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.059 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.055 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7227 -0.5432 -0.4274 0.2373 -0.3857 0.8916 0.6491 0.7458 0.1499</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.245 -0.207 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.074 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.069 0.151</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">-0.3834 0.703 0.599 0.5221 -0.37 0.7684 0.7618 0.6074 -0.2252</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.087 0.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.031 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.029 0.06</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">-0.3402 0.7043 0.6231 0.5813 -0.3633 0.728 0.7391 0.6099 -0.2858</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.223 0.456</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.074 0.152</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">-0.1841 0.7315 0.6565 0.5951 -0.4487 0.6667 0.7823 0.5134 -0.3527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.517 -0.43 0.946</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.153 0.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.143 0.316</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2214 0.5198 0.8251 -0.492 0.6709 -0.5548 0.8419 0.5288 -0.1072</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.339 -0.31 0.649</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.111 0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.103 0.216</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">0.8288 -0.4793 -0.2888 0.3455 0.0322 0.9379 0.4402 0.8771 -0.1922</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.09 0.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.032 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.03 0.071</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">-0.6676 0.3041 0.6796 0.6941 -0.0758 0.7158 0.2692 0.9496 -0.1605</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.394 -0.367 0.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.131 0.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.122 0.254</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">0.8148 -0.5195 -0.2574 0.3961 0.1745 0.9015 0.4234 0.8365 -0.3479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.676 -0.56 1.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.241 -0.2 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.225 -0.187 0.412</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7301 -0.545 -0.4122 0.525 0.0614 0.8489 0.4374 0.8362 -0.3309</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.242 0.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.087 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.081 0.172</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">0.8879 -0.3758 -0.2654 0.0421 -0.508 0.8603 0.4582 0.775 0.4352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1065 -0.0893 0.1958</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.289 -11.981 26.27</vector3>
                     <vector3 dictRef="g:coupling.g">-5.099 -4.275 9.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.766 -3.996 8.763</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">0.4571 0.7442 0.4871 0.7699 -0.6053 0.2023 -0.4453 -0.2825 0.8496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0595 0.0296 0.03</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.991 3.966 4.025</vector3>
                     <vector3 dictRef="g:coupling.g">-2.851 1.415 1.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.665 1.323 1.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5789 0.552 0.6002 -0.4509 0.83 -0.3283 -0.6794 -0.0806 0.7294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.175 0.552</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.062 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.058 0.184</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">0.5301 -0.1459 0.8353 0.072 0.9893 0.1272 0.8448 0.0073 -0.535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0024 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.355 -0.326 0.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.116 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.109 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4587 0.7338 0.5012 -0.0874 -0.524 0.8472 0.8843 -0.4324 -0.1762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0026 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.716 -0.355 1.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.127 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.118 0.357</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">0.3245 0.7808 0.5339 -0.6036 0.6055 -0.5187 0.7283 0.1539 -0.6678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.784 -0.586 1.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 -0.209 0.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.196 0.457</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">0.6013 0.7428 0.2944 -0.5772 0.6585 -0.4829 -0.5526 0.1204 0.8247</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.001 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.001 -0.547 1.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 -0.195 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.334 -0.182 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.495 0.1955 0.8466 0.0954 0.9562 -0.2766 0.8637 -0.2177 -0.4546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.677 -0.607 1.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.242 -0.217 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.226 -0.203 0.428</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">0.6828 0.6761 0.2769 -0.0476 -0.337 0.9403 0.729 -0.6552 -0.198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0028 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.944 -1.498 3.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.534 1.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.648 -0.5 1.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3924 -0.5992 0.6978 0.8278 -0.1007 -0.5519 0.401 0.7942 0.4565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1664 -0.16 0.3263</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.417 -6.169 12.586</vector3>
                     <vector3 dictRef="g:coupling.g">-2.29 -2.201 4.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.14 -2.058 4.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.599 -0.0643 0.7982 -0.631 0.6515 -0.4211 0.4929 0.7559 0.4309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0992 -0.0932 0.1924</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.826 -3.594 7.419</vector3>
                     <vector3 dictRef="g:coupling.g">-1.365 -1.282 2.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.276 -1.199 2.475</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.8653 -0.2561 -0.431 0.2157 -0.5858 0.7812 0.4525 0.7689 0.4517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2681 -0.2588 0.5269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.341 -9.98 20.321</vector3>
                     <vector3 dictRef="g:coupling.g">-3.69 -3.561 7.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.449 -3.329 6.779</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.2627 0.2842 0.9221 -0.2284 0.9468 -0.2268 0.9375 0.151 -0.3136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.931 -0.838 1.769</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.299 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.311 -0.28 0.59</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.282 0.9544 0.0978 -0.0944 -0.0738 0.9928 0.9548 -0.2892 0.0692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0031 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.247 -1.645 3.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 -0.587 1.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 -0.549 1.298</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">0.3449 0.476 0.809 0.4814 0.6502 -0.5878 0.8058 -0.5922 0.0049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0369 0.0117 0.0252</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.948 1.571 3.377</vector3>
                     <vector3 dictRef="g:coupling.g">-1.766 0.56 1.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.651 0.524 1.127</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">0.3225 0.9418 -0.0953 0.9244 -0.335 -0.1823 0.2036 0.0293 0.9786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.024 -0.0193 0.0433</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.214 -2.591 5.805</vector3>
                     <vector3 dictRef="g:coupling.g">-1.147 -0.925 2.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.072 -0.864 1.936</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8645 0.3718 -0.3383 -0.3654 0.927 0.0851 0.3452 0.05 0.9372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0204 -0.0136 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.737 -1.825 4.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.977 -0.651 1.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.913 -0.609 1.522</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">0.3004 0.3357 0.8928 0.4506 0.775 -0.4431 0.8407 -0.5354 -0.0815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0215 0.0085 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.884 1.139 1.745</vector3>
                     <vector3 dictRef="g:coupling.g">-1.029 0.407 0.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.962 0.38 0.582</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0557 0.1978 0.9787 0.4138 0.8966 -0.1576 0.9086 -0.3962 0.1318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -2.0E-4 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.952 -0.09 3.043</vector3>
                     <vector3 dictRef="g:coupling.g">-1.053 -0.032 1.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.985 -0.03 1.015</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3402 0.3177 0.885 0.5913 0.6595 -0.4641 0.7311 -0.6812 -0.0365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 0.0086 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.692 1.149 1.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.961 0.41 0.55</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.898 0.383 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2591 0.495 0.8294 0.9651 -0.099 -0.2424 -0.0379 0.8633 -0.5033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -8.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 -0.435 1.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.155 0.695</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.145 0.65</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5195 0.6811 -0.516 0.7693 -0.6356 -0.0644 0.3718 0.3635 0.8542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0228 -0.0198 0.0425</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.057 -2.651 5.709</vector3>
                     <vector3 dictRef="g:coupling.g">-1.091 -0.946 2.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.02 -0.884 1.904</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">0.8421 -0.5372 -0.0489 -0.1223 -0.2785 0.9526 0.5253 0.7962 0.3002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1236 -0.1121 0.2357</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.154 -19.197 40.351</vector3>
                     <vector3 dictRef="g:coupling.g">-7.548 -6.85 14.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.056 -6.403 13.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6008 0.0909 0.7942 0.5336 0.7854 0.3138 -0.5952 0.6123 -0.5204</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 -8.0E-4 0.0236</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.126 -0.452 12.578</vector3>
                     <vector3 dictRef="g:coupling.g">-4.327 -0.161 4.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.045 -0.151 4.196</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">0.4452 -0.5395 0.7147 0.5312 0.8017 0.2742 0.7209 -0.2575 -0.6435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0013 0.0236</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.925 -0.688 12.613</vector3>
                     <vector3 dictRef="g:coupling.g">-4.255 -0.245 4.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.978 -0.229 4.207</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">0.0268 0.4822 0.8756 -0.2643 0.8482 -0.459 0.9641 0.2191 -0.1502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 0.0048 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.922 -0.349 -0.573</vector3>
                     <vector3 dictRef="g:coupling.g">0.329 -0.125 -0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">0.308 -0.116 -0.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9383 0.0556 -0.3412 -0.2832 0.6898 -0.6663 0.1983 0.7218 0.6631</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0084 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.707 0.605 -1.311</vector3>
                     <vector3 dictRef="g:coupling.g">0.252 0.216 -0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">0.236 0.202 -0.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3094 0.2916 0.9051 0.8543 0.3329 -0.3992 -0.4177 0.8967 -0.1462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 0.0053 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.029 -0.382 -0.647</vector3>
                     <vector3 dictRef="g:coupling.g">0.367 -0.136 -0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">0.343 -0.127 -0.216</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.8982 0.2211 -0.38 0.2782 0.3835 0.8806 -0.3404 0.8967 -0.283</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.052 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.019 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.018 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9757 0.1437 -0.1654 0.1349 0.2008 0.9703 -0.1726 0.969 -0.1765</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.447 -0.393 0.84</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.14 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.131 0.28</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">0.9148 0.3953 0.0836 -0.178 0.2085 0.9617 -0.3627 0.8946 -0.2611</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.193 0.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.069 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.064 0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9401 0.1108 -0.3223 0.226 0.505 0.833 -0.2551 0.856 -0.4498</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.407 -0.38 0.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.136 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.127 0.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5088 0.8164 0.2731 -0.5356 0.0519 0.8429 0.6739 -0.5752 0.4637</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.196 -0.154 0.35</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.055 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.051 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5197 0.7288 -0.4457 -0.1775 0.6025 0.7781 0.8357 -0.3253 0.4425</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.397 -0.198 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.071 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.066 0.199</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">0.4994 0.6348 0.5896 -0.6875 -0.1237 0.7156 -0.5272 0.7627 -0.3746</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.288 -0.212 0.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.076 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.071 0.167</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">0.5027 0.8504 -0.1552 -0.0129 0.1869 0.9823 0.8644 -0.4918 0.1049</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.219 0.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.078 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.073 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0673 0.7509 0.657 -0.1085 -0.649 0.753 0.9918 -0.122 0.0378</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.036 -0.019 0.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.007 0.02</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.006 0.018</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">-0.0613 0.1084 0.9922 0.0286 0.9939 -0.1068 0.9977 -0.0219 0.0641</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.338 -0.156 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.056 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.052 0.165</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">0.1938 0.4832 0.8538 0.0063 0.8697 -0.4936 0.981 -0.101 -0.1655</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.249 -0.145 0.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.052 0.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.048 0.131</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>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.55055639e+00 -8.11767563e-01 2.18803798e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 1 6 1 6 5 1 1 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.128707323 0.188163942 -0.163947057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.088765344 -0.127278193 0.118743643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016697013 -0.030697481 0.013810840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254423 0.000052687 0.000373790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701141 -0.002506612 -0.000868609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292430 0.001186957 0.000479611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015522952 -0.015033372 0.019910070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001996 0.001548383 0.000988540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693802 -0.000173136 -0.000796193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435322 -0.000218720 -0.001077071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006512600 -0.014486402 0.011109700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827543 0.000829094 0.000007212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222659 0.002224539 -0.000113864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002067072 -0.000873163 0.002177723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002430497 0.000035197 -0.002927430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088500 -0.000946292 0.000300139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222536 0.000560983 0.000063213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000086932 0.000062609 0.000178506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421442 0.000380718 -0.000183523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246265 -0.000378989 0.000187444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052583 -0.000109823 0.000172459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079355 -0.000018412 -0.000027711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001260 0.000170024 -0.000049638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564494 -0.001313337 -0.000398547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965374 -0.000273696 0.000871504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981413 -0.000662041 -0.000293965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274755 -0.000333494 -0.000228203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123759 0.000035847 -0.000059939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794121 -0.000809825 -0.000177609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870275 0.000413380 0.000201165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422381 0.001182388 0.000111124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220256 -0.000950942 -0.000032621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152253 0.000272229 0.000290279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490905 -0.004017902 0.000826654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112752 -0.000035757 -0.000630485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397637 0.002338744 -0.000250349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000364674 0.000198592 0.000242497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239145 0.000073816 0.000369446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349726 -0.000264897 0.001194019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168187 0.000309225 0.000669773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600344 -0.000649160 -0.001136418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083185 0.000960091 0.000373660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001282579 0.000403673 -0.000842840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446961 -0.000070713 -0.000080969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005119 0.000468920 -0.000167159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089010 0.000263911 0.000469466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642301 0.000848557 0.001734126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203207 -0.000715812 -0.000818917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197551 0.000140500 -0.000196967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608632 -0.000268248 0.000391211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637088 -0.000871145 -0.002040601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099636 0.000318505 0.000733544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448012 0.000275590 0.000263043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000234770 0.000238462 0.000102284</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.188163942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027192412</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7585</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7587</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</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">-1414.10807563520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807639354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000758339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807644426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807644594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807644643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807644647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.10807644652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1414.10807645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218145679481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.769481519742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.364478645817e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572260686 LenY=  1571965294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="54">I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C B H H O O O C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="54">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 11 1 1 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00001 0.00152 0.00045 0.00001 0.00010 0.00000 0.00007 0.00009 0.00002 0.00001 0.00069 -0.00001 -0.00003 0.00003 -0.00887 -0.01646 0.00128 -0.00046 -0.00593 -0.00074 -0.00144 0.00005 0.00275 0.04011 0.02275 0.06623 0.00009 0.00175 -0.01696 0.00982 0.00974 -0.00753 -0.00092 -0.00655 -0.00061 0.00890 0.04357 -0.00576 -0.00589 -0.00129 0.00360 -0.00162 0.00007 -0.00005 0.00000 -0.00005 0.00322 -0.00000 0.00001 -0.00001 -0.00047 -0.00003 -0.00005 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00931 1.70592 0.51030 0.05732 0.42548 0.01572 0.08039 0.38247 0.07036 0.03186 0.77913 -0.04085 -0.12527 0.14647 -9.97599 -18.50107 1.43958 -0.52090 -6.66960 -3.31514 -6.44374 0.21329 12.27514 12.95987 7.35122 21.39866 0.39999 7.84400 -19.06265 11.04264 10.94416 -8.46653 -4.11204 -7.36583 -2.74427 10.00735 62.49156 -25.75545 -26.30842 0.78311 -2.18134 0.98181 0.07584 -0.21450 0.01736 -0.24479 3.62208 -0.00169 0.02826 -0.06248 -0.52672 -0.13422 -0.21609 -0.00451</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00332 0.60872 0.18209 0.02045 0.15182 0.00561 0.02869 0.13648 0.02511 0.01137 0.27801 -0.01458 -0.04470 0.05226 -3.55968 -6.60164 0.51368 -0.18587 -2.37988 -1.18292 -2.29929 0.07611 4.38008 4.62440 2.62310 7.63557 0.14272 2.79894 -6.80203 3.94029 3.90515 -3.02107 -1.46728 -2.62831 -0.97922 3.57087 22.29854 -9.19019 -9.38750 0.27943 -0.77836 0.35034 0.02706 -0.07654 0.00620 -0.08735 1.29245 -0.00060 0.01008 -0.02230 -0.18795 -0.04789 -0.07711 -0.00161</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00311 0.56903 0.17022 0.01912 0.14193 0.00524 0.02682 0.12758 0.02347 0.01063 0.25989 -0.01363 -0.04179 0.04886 -3.32763 -6.17129 0.48019 -0.17375 -2.22474 -1.10581 -2.14940 0.07115 4.09455 4.32295 2.45210 7.13782 0.13342 2.61648 -6.35862 3.68343 3.65058 -2.82413 -1.37163 -2.45698 -0.91539 3.33809 20.84494 -8.59109 -8.77554 0.26122 -0.72762 0.32750 0.02530 -0.07155 0.00579 -0.08165 1.20819 -0.00056 0.00943 -0.02084 -0.17569 -0.04477 -0.07208 -0.00150</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="54">0.001213 -0.001939 -0.000392 -0.000387 -0.000231 -0.000029 0.000194 0.000005 0.000467 0.000407 -0.001291 -0.001071 -0.001867 -0.000646 -0.051742 0.014105 0.000486 0.002474 0.005224 0.000586 -0.000260 0.001341 0.002020 -0.086367 -0.038144 -0.130363 0.002442 0.006581 0.016071 -0.016836 -0.011410 0.009469 0.004565 0.007596 -0.000630 -0.013245 -0.032999 0.002532 0.005114 0.008905 -0.009870 0.004495 -0.000431 -0.000623 -0.000114 -0.000418 0.001232 0.000887 0.000075 0.000689 0.000447 0.000875 0.000637 0.000735</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="54">0.000348 0.003274 0.000960 0.000776 0.000602 0.000400 0.000351 0.000339 0.000127 0.000124 0.002557 0.002219 0.003670 0.001262 0.067362 -0.017102 -0.001532 -0.002339 -0.002550 -0.000976 -0.001410 -0.001080 -0.000067 0.101591 0.061042 0.165777 -0.001265 -0.003419 0.002408 -0.026350 -0.015026 0.005232 0.001569 0.005930 0.001552 -0.010569 0.087018 0.009320 -0.008996 0.001108 0.008274 0.005690 0.000783 0.001286 0.000407 0.000703 -0.000919 -0.000530 0.000098 -0.000249 -0.000226 -0.000274 -0.000336 -0.000371</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="54">-0.001562 -0.001335 -0.000568 -0.000389 -0.000372 -0.000372 -0.000545 -0.000344 -0.000593 -0.000532 -0.001266 -0.001148 -0.001803 -0.000616 -0.015620 0.002997 0.001046 -0.000135 -0.002674 0.000390 0.001671 -0.000262 -0.001952 -0.015225 -0.022898 -0.035414 -0.001177 -0.003162 -0.018479 0.043186 0.026436 -0.014701 -0.006134 -0.013526 -0.000922 0.023814 -0.054019 -0.011853 0.003882 -0.010014 0.001596 -0.010185 -0.000352 -0.000663 -0.000293 -0.000285 -0.000313 -0.000357 -0.000173 -0.000440 -0.000220 -0.000602 -0.000301 -0.000363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="54">0.002720 0.001940 0.000632 0.000429 0.000422 0.000599 0.000993 0.000639 0.001181 0.000764 0.001372 0.000397 0.002037 0.000485 0.099891 -0.030852 0.000295 0.000688 -0.004057 0.000565 -0.000319 -0.000332 -0.004323 0.135570 0.100495 0.227304 0.001010 -0.002651 -0.016147 0.001469 0.002957 -0.007055 -0.003217 -0.006452 -0.000577 0.012166 0.135388 -0.011235 0.004663 -0.000641 0.003173 -0.004788 -0.000806 -0.000636 -0.000466 -0.000711 -0.001559 -0.000314 -0.000679 -0.000552 0.000027 0.000087 -0.000055 0.000001</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="54">0.001452 -0.000431 0.000119 0.000095 0.000023 0.000184 -0.000323 -0.000243 -0.000605 -0.000172 0.000186 0.000052 -0.000131 -0.000048 0.072996 -0.023945 -0.003089 -0.003470 -0.003187 -0.001689 -0.001871 -0.001598 -0.002425 0.096831 0.074252 0.166610 -0.001531 -0.000235 -0.016778 0.023922 0.021779 -0.010710 -0.000408 -0.010871 -0.000259 0.024228 0.071058 0.016018 -0.018426 -0.003232 0.002980 -0.007042 0.000469 0.000148 0.000137 0.000421 0.001647 0.000606 0.000318 0.000070 -0.000076 -0.000121 -0.000372 -0.000266</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="54">0.001540 -0.002603 0.000385 0.000362 0.000007 0.000186 -0.000352 -0.000329 -0.000626 -0.000156 0.000328 0.000251 -0.000608 -0.000476 0.113160 -0.039029 -0.001358 -0.000316 -0.000174 -0.000802 -0.000305 0.000198 0.001530 0.193377 0.114957 0.296696 -0.000394 -0.000236 -0.021642 0.010901 0.013063 -0.012002 -0.000724 -0.011508 -0.002615 0.028342 0.104840 -0.004797 0.009584 -0.010422 0.013563 -0.008220 -0.000272 -0.000407 -0.000226 -0.000804 -0.000883 0.000111 -0.000478 -0.000008 -0.000081 -0.000070 -0.000098 -0.000063</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">0.0526 -0.5242 0.85 0.7047 -0.5836 -0.4035 0.7076 0.6202 0.3387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.201 0.461</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.072 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.067 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6737 -0.4574 -0.5805 0.6876 0.0999 0.7192 0.271 0.8836 -0.3818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.283 0.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.101 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.094 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5179 -0.3797 0.7665 0.778 -0.1635 -0.6067 0.3557 0.9106 0.2107</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.083 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.03 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.028 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8364 -0.3816 0.3934 -0.4598 -0.0979 0.8826 0.2983 0.9191 0.2573</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.255 0.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.091 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.085 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8508 -0.3503 -0.3918 0.3569 -0.1622 0.92 0.3858 0.9225 0.013</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.194 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.069 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.065 0.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7236 -0.368 -0.584 0.3906 -0.4793 0.786 0.5691 0.7968 0.2031</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.257 -0.21 0.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.075 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.07 0.156</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">0.731 -0.682 -0.0207 0.1786 0.1619 0.9705 0.6586 0.7132 -0.2401</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.089 0.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.032 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.03 0.062</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">0.6556 -0.6538 -0.3778 0.4813 -0.0237 0.8763 0.5819 0.7563 -0.2991</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.263 -0.25 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.089 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.083 0.171</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">-0.2613 0.6733 0.6916 0.6601 -0.3982 0.637 0.7043 0.623 -0.3404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.443 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.158 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.148 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">5.0E-4 0.2194 0.9756 -0.6495 0.7419 -0.1665 0.7604 0.6336 -0.1429</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.272 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.097 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.091 0.192</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">0.9427 -0.2879 -0.1688 0.1355 -0.1322 0.9819 0.305 0.9485 0.0856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.172 0.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.062 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.057 0.136</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">-0.3644 -0.0261 0.9309 0.9237 -0.1371 0.3578 0.1183 0.9902 0.0741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.627 -0.592 1.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.211 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.198 0.407</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">0.9431 -0.3186 -0.0955 0.122 0.0641 0.9905 0.3094 0.9457 -0.0993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.356 -0.992 2.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.484 -0.354 0.838</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.452 -0.331 0.783</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7566 -0.3096 -0.5759 0.6154 0.0394 0.7873 0.2211 0.95 -0.2203</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.431 -0.361 0.792</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.129 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.12 0.264</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">0.8927 -0.2707 -0.3603 0.1249 -0.6195 0.775 0.433 0.7368 0.5193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1115 -0.0943 0.2058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.96 -12.657 27.617</vector3>
                     <vector3 dictRef="g:coupling.g">-5.338 -4.516 9.855</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.99 -4.222 9.212</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">0.4368 0.7109 0.5512 0.8929 -0.4172 -0.1695 -0.1094 -0.5662 0.817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0663 0.0331 0.0333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.899 4.437 4.462</vector3>
                     <vector3 dictRef="g:coupling.g">-3.176 1.583 1.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.969 1.48 1.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.545 0.5507 0.6322 -0.5389 0.8078 -0.2391 -0.6424 -0.2104 0.737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.376 -0.178 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.064 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.059 0.185</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">0.5236 -0.5357 0.6625 0.2351 0.8383 0.492 0.8189 0.1018 -0.5648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.313 0.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.112 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.104 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.44 0.6859 0.5796 -0.0181 -0.6386 0.7694 0.8978 -0.349 -0.2686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0025 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.711 -0.329 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.118 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.11 0.347</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">0.3174 0.7201 0.617 0.6505 -0.6388 0.4109 0.6901 0.2709 -0.6711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.553 1.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.197 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.184 0.436</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">0.5919 0.7121 0.3776 -0.6174 0.7017 -0.3556 -0.5182 -0.0226 0.855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.98 -0.52 1.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.35 -0.186 0.535</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.174 0.501</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5288 0.0439 0.8476 0.0714 0.9928 -0.0959 0.8457 -0.1112 -0.5219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.666 -0.599 1.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.238 -0.214 0.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.222 -0.2 0.422</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">0.662 0.6504 0.3724 -0.0047 -0.4933 0.8699 0.7495 -0.5776 -0.3235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0028 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.916 -1.498 3.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.684 -0.534 1.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.639 -0.5 1.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4656 0.6686 -0.5798 0.7975 0.0329 -0.6025 0.3838 0.7429 0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1605 -0.1539 0.3144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.189 -5.937 12.127</vector3>
                     <vector3 dictRef="g:coupling.g">-2.209 -2.118 4.327</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.065 -1.98 4.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.5672 -0.2076 0.797 0.6856 -0.6551 0.3173 0.4563 0.7264 0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1057 -0.0998 0.2055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.076 -3.849 7.926</vector3>
                     <vector3 dictRef="g:coupling.g">-1.455 -1.374 2.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.36 -1.284 2.644</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.8694 -0.1338 -0.4756 0.2814 -0.6572 0.6992 0.4061 0.7418 0.5337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2565 -0.2472 0.5037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.892 -9.535 19.427</vector3>
                     <vector3 dictRef="g:coupling.g">-3.53 -3.402 6.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.3 -3.18 6.48</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.3212 0.0976 0.942 -0.252 0.9676 -0.0143 0.9129 0.2328 -0.3354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.928 -0.812 1.74</vector3>
                     <vector3 dictRef="g:coupling.g">-0.331 -0.29 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.271 0.581</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.236 0.9319 0.2753 -0.051 -0.271 0.9612 0.9704 -0.2409 -0.0164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0031 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.22 -1.645 3.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.792 -0.587 1.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.74 -0.549 1.289</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">0.3718 0.5195 0.7693 0.3381 0.6961 -0.6334 0.8646 -0.4956 -0.0832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0412 0.0143 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.529 1.914 3.615</vector3>
                     <vector3 dictRef="g:coupling.g">-1.973 0.683 1.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.844 0.638 1.206</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">0.4286 0.8616 -0.2719 0.8436 -0.4894 -0.2211 0.3236 0.1346 0.9366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0291 -0.024 0.053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.9 -3.215 7.114</vector3>
                     <vector3 dictRef="g:coupling.g">-1.391 -1.147 2.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.301 -1.072 2.373</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.747 0.4821 -0.4579 -0.5358 0.8442 0.0148 0.3937 0.2342 0.8889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0167 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.066 -2.237 5.304</vector3>
                     <vector3 dictRef="g:coupling.g">-1.094 -0.798 1.893</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.023 -0.746 1.769</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">0.3462 0.4146 0.8416 0.3649 0.7669 -0.5279 0.8643 -0.4899 -0.1142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.025 0.0101 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.357 1.36 1.997</vector3>
                     <vector3 dictRef="g:coupling.g">-1.198 0.485 0.713</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.12 0.454 0.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0735 0.1218 0.9898 0.5328 0.8342 -0.1422 0.843 -0.5379 0.0036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -4.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.336 -0.194 3.53</vector3>
                     <vector3 dictRef="g:coupling.g">-1.19 -0.069 1.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 -0.065 1.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3713 0.4031 0.8365 0.4632 0.7003 -0.5431 0.8047 -0.5891 -0.0733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0239 0.0106 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.207 1.421 1.786</vector3>
                     <vector3 dictRef="g:coupling.g">-1.144 0.507 0.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.07 0.474 0.596</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2479 0.5305 0.8106 0.9645 -0.0566 -0.2579 -0.0909 0.8458 -0.5257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -5.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.447 -0.281 1.728</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 -0.1 0.617</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.094 0.577</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4013 0.7057 -0.5838 0.8298 -0.55 -0.0944 0.3877 0.4466 0.8064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0271 -0.0241 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.636 -3.229 6.865</vector3>
                     <vector3 dictRef="g:coupling.g">-1.298 -1.152 2.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.213 -1.077 2.29</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">0.8636 -0.4729 -0.1747 -0.0583 -0.4378 0.8972 0.5008 0.7646 0.4057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1215 -0.1098 0.2313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.804 -18.799 39.602</vector3>
                     <vector3 dictRef="g:coupling.g">-7.423 -6.708 14.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.939 -6.271 13.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5631 -0.075 0.823 0.5095 0.7526 0.4172 -0.6506 0.6542 -0.3855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -9.0E-4 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.939 -0.504 12.443</vector3>
                     <vector3 dictRef="g:coupling.g">-4.26 -0.18 4.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.982 -0.168 4.15</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">-0.5108 0.6215 -0.594 0.5088 0.7755 0.3738 -0.693 0.1113 0.7123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.022 -0.0013 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.732 -0.702 12.434</vector3>
                     <vector3 dictRef="g:coupling.g">-4.186 -0.251 4.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.913 -0.234 4.148</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">0.1207 0.5058 0.8541 -0.411 0.8087 -0.4208 0.9036 0.3003 -0.3055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0069 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.204 -0.496 -0.708</vector3>
                     <vector3 dictRef="g:coupling.g">0.43 -0.177 -0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">0.402 -0.166 -0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9611 0.0353 -0.274 0.2347 -0.6279 0.742 0.1459 0.7775 0.6118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 -0.0089 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.767 0.647 -1.414</vector3>
                     <vector3 dictRef="g:coupling.g">0.274 0.231 -0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">0.256 0.216 -0.472</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3645 0.385 0.8479 0.7811 0.3694 -0.5035 -0.507 0.8458 -0.1661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 0.0068 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.226 -0.49 -0.736</vector3>
                     <vector3 dictRef="g:coupling.g">0.438 -0.175 -0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">0.409 -0.163 -0.246</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.8265 0.3022 -0.4749 0.3199 0.4419 0.8381 -0.4632 0.8446 -0.2685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.042 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.015 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.014 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9293 0.2233 -0.294 0.2335 0.2614 0.9366 -0.286 0.939 -0.1908</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.395 0.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.141 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.132 0.278</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">0.871 0.4742 -0.1284 -0.0095 0.2775 0.9607 -0.4912 0.8355 -0.2462</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.192 0.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.069 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.064 0.133</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.851 0.1325 -0.5081 0.3467 0.5849 0.7333 -0.3944 0.8002 -0.4518</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.388 0.804</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.139 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.129 0.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4508 0.8921 0.0319 -0.4434 0.1928 0.8753 0.7747 -0.4087 0.4825</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.18 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.064 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.06 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3574 0.6711 -0.6495 -0.1429 0.7266 0.672 0.923 -0.1473 0.3556</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.195 0.625</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.07 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.065 0.208</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">0.5289 0.7469 0.403 -0.5859 -0.0221 0.8101 -0.614 0.6646 -0.4259</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.208 0.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.074 0.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.07 0.184</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">0.4118 0.8565 -0.3112 0.0891 0.302 0.9491 0.9069 -0.4186 0.048</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.273 -0.233 0.506</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.083 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.078 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0458 0.7051 0.7076 -0.1199 0.7071 -0.6969 0.9917 0.053 -0.1169</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.02 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.007 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.007 0.02</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">0.069 0.1801 0.9812 -0.0929 0.9805 -0.1734 0.9933 0.0792 -0.0844</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.333 -0.144 0.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.051 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.048 0.159</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">0.2826 0.5504 0.7856 -0.1659 0.8347 -0.5251 0.9448 -0.018 -0.3272</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.14 0.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.05 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.047 0.136</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT154248.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-20T14:57:11.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-19.28977 -19.27158 -19.26876 -14.52649 -14.50425 -14.47150 -10.37398 -10.36453 -10.35860 -10.35594 -10.35546 -10.35369 -10.35031 -10.34184 -10.34099 -10.33938 -10.33891 -10.33512 -10.32715 -10.31068 -10.30582 -10.30208 -10.28939 -10.28322 -6.94160 -6.80589 -4.96328 -4.94936 -4.94903 -1.99707 -1.99301 -1.99270 -1.98088 -1.98088 -1.18606 -1.17233 -1.15403 -1.13395 -1.06448 -0.96623 -0.93745 -0.92891 -0.90820 -0.85256 -0.84222 -0.83346 -0.80445 -0.79530 -0.79153 -0.78436 -0.77438 -0.76824 -0.74131 -0.72175 -0.69930 -0.67829 -0.67338 -0.64182 -0.63473 -0.61918 -0.60708 -0.60487 -0.60132 -0.57842 -0.56973 -0.56593 -0.55822 -0.55416 -0.55347 -0.55232 -0.54354 -0.54078 -0.53380 -0.53094 -0.52812 -0.52456 -0.51915 -0.50347 -0.49337 -0.48872 -0.48609 -0.47773 -0.47320 -0.46878 -0.46600 -0.46156 -0.45421 -0.43754 -0.43652 -0.43354 -0.42917 -0.42697 -0.41544 -0.41028 -0.40142 -0.39894 -0.38391 -0.38006 -0.37333 -0.36106 -0.35049 -0.32489 -0.32285 -0.28971 -0.28830 -0.20889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="410">0.03444 0.06156 0.08202 0.09626 0.10560 0.12979 0.13369 0.14221 0.14371 0.15575 0.15884 0.17276 0.17750 0.17968 0.18392 0.18912 0.19050 0.19328 0.19628 0.19939 0.20702 0.20820 0.21439 0.21715 0.21937 0.22269 0.22532 0.22688 0.23334 0.23623 0.23774 0.24246 0.24352 0.25319 0.25634 0.26033 0.26689 0.27592 0.27980 0.28429 0.28831 0.29005 0.29788 0.30297 0.31443 0.31564 0.32758 0.32924 0.34935 0.36429 0.37099 0.37817 0.38318 0.39325 0.39513 0.40018 0.41174 0.41455 0.42405 0.42764 0.43601 0.44220 0.45070 0.45520 0.46443 0.47033 0.47709 0.48835 0.49986 0.50109 0.51342 0.51818 0.52447 0.53107 0.53263 0.53751 0.54017 0.54488 0.54711 0.55652 0.56047 0.56757 0.57121 0.57212 0.58400 0.58837 0.59026 0.60037 0.60507 0.60810 0.61750 0.62843 0.62960 0.64145 0.65248 0.66081 0.66450 0.66629 0.67348 0.68031 0.69178 0.69652 0.69975 0.70156 0.70647 0.70891 0.71250 0.71525 0.72121 0.72376 0.72812 0.73217 0.73309 0.73665 0.73936 0.74270 0.74403 0.74474 0.74750 0.74880 0.75205 0.75492 0.75947 0.76650 0.76872 0.77129 0.77552 0.77774 0.77985 0.78353 0.78567 0.79062 0.79629 0.79951 0.80077 0.80655 0.80961 0.81422 0.82150 0.82689 0.83195 0.84168 0.84832 0.85810 0.85939 0.86594 0.87415 0.88028 0.89034 0.90094 0.90290 0.91218 0.91853 0.93787 0.95043 0.95449 0.96103 0.96654 0.98415 1.00741 1.01892 1.02859 1.03402 1.04336 1.05277 1.06108 1.08064 1.08647 1.10624 1.12038 1.12173 1.12963 1.13567 1.13901 1.15676 1.16012 1.17147 1.17848 1.19522 1.19937 1.21712 1.22187 1.23402 1.24900 1.25027 1.25276 1.27386 1.28962 1.30768 1.31979 1.33464 1.33809 1.34569 1.34850 1.36786 1.38069 1.39364 1.40029 1.41106 1.43198 1.43988 1.44960 1.45837 1.47326 1.48185 1.49397 1.50852 1.52146 1.53066 1.54629 1.55069 1.56422 1.57413 1.58180 1.59431 1.59933 1.60947 1.61177 1.61910 1.62316 1.62809 1.63270 1.64680 1.65353 1.65877 1.66271 1.66573 1.67204 1.68645 1.69209 1.70467 1.71235 1.72570 1.75050 1.76103 1.77047 1.77854 1.79166 1.79716 1.80232 1.80961 1.81753 1.82460 1.84042 1.84403 1.84580 1.84866 1.85332 1.85564 1.85692 1.86099 1.86453 1.87387 1.87911 1.88710 1.88812 1.88894 1.89274 1.89954 1.90516 1.90621 1.91018 1.91603 1.92658 1.92961 1.93047 1.94132 1.94457 1.94846 1.95635 1.96599 1.97412 1.97756 1.98113 1.98379 1.98941 1.99359 1.99606 2.00034 2.00365 2.01480 2.01921 2.02648 2.04167 2.04381 2.05593 2.06382 2.08234 2.09397 2.10386 2.11845 2.12060 2.13293 2.14365 2.16179 2.18126 2.18860 2.20389 2.20815 2.23538 2.23753 2.24617 2.26295 2.26507 2.27927 2.28458 2.28897 2.30248 2.31001 2.31207 2.32040 2.33129 2.33550 2.35154 2.35631 2.36753 2.37470 2.38648 2.40593 2.42034 2.42694 2.43361 2.44020 2.44106 2.44964 2.46174 2.46434 2.46801 2.47668 2.48444 2.50483 2.51727 2.52597 2.54268 2.56421 2.58915 2.61170 2.62388 2.62887 2.64476 2.65347 2.66128 2.67336 2.70069 2.70317 2.70583 2.71274 2.71817 2.72910 2.74206 2.75493 2.75957 2.76618 2.76955 2.79076 2.80801 2.82011 2.82324 2.84822 2.86586 2.88320 2.88628 2.89981 2.90673 2.91088 2.91544 2.93233 2.93660 2.94357 2.95566 2.95865 2.96594 2.98008 2.98683 2.99192 3.00826 3.01175 3.01687 3.02442 3.02740 3.04145 3.04548 3.08042 3.08769 3.12148 3.13218 3.14230 3.15205 3.15364 3.16997 3.17629 3.18433 3.23424 3.24716 3.27484 3.31822 3.37029 3.44347 3.47438 3.50301 3.54864 3.59935 3.63578 3.64696 3.69921 3.87506 18.94076 19.05301 19.36515 56.68511</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="105">-19.28986 -19.27166 -19.26866 -14.52248 -14.50171 -14.46999 -10.37476 -10.36448 -10.35890 -10.35594 -10.35562 -10.35401 -10.34872 -10.34244 -10.34041 -10.33934 -10.33891 -10.33509 -10.32715 -10.31068 -10.30581 -10.30207 -10.28887 -10.28256 -6.94158 -6.80290 -4.96327 -4.94935 -4.94900 -1.99706 -1.99300 -1.99268 -1.98085 -1.98085 -1.18122 -1.17241 -1.15412 -1.13378 -1.05883 -0.96338 -0.93554 -0.92880 -0.90641 -0.85227 -0.84064 -0.83260 -0.80417 -0.79528 -0.79145 -0.78298 -0.77310 -0.76811 -0.73881 -0.71902 -0.69809 -0.67691 -0.67211 -0.64009 -0.63409 -0.61544 -0.60548 -0.60097 -0.59750 -0.57588 -0.56951 -0.56406 -0.55514 -0.55367 -0.55090 -0.54606 -0.54335 -0.54010 -0.53330 -0.53058 -0.52635 -0.52193 -0.51862 -0.50300 -0.49247 -0.48862 -0.48595 -0.47554 -0.47228 -0.46848 -0.46448 -0.46123 -0.45143 -0.43749 -0.43623 -0.43339 -0.42695 -0.42318 -0.41408 -0.40779 -0.39887 -0.39583 -0.38062 -0.37243 -0.36487 -0.35051 -0.34641 -0.32464 -0.32214 -0.28716 -0.28050</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="411">0.00209 0.03535 0.07118 0.08382 0.10165 0.10601 0.13252 0.14104 0.14348 0.15059 0.15890 0.16357 0.17482 0.17747 0.18006 0.18406 0.18928 0.19133 0.19394 0.19690 0.19984 0.20727 0.20975 0.21584 0.21747 0.21974 0.22312 0.22524 0.22758 0.23411 0.23615 0.23835 0.24309 0.24437 0.25366 0.25763 0.26066 0.26727 0.27642 0.28041 0.28610 0.28934 0.29137 0.29809 0.30324 0.31613 0.31695 0.32807 0.33168 0.34871 0.36531 0.37147 0.37960 0.38479 0.39445 0.39790 0.40384 0.41351 0.41546 0.42427 0.42906 0.43738 0.44645 0.45150 0.45573 0.46603 0.47001 0.47865 0.48977 0.50005 0.50294 0.51480 0.51860 0.52501 0.53133 0.53395 0.53839 0.54342 0.54528 0.54751 0.55768 0.56124 0.56858 0.57264 0.57310 0.58474 0.58893 0.59074 0.60102 0.60614 0.60994 0.61853 0.62860 0.63023 0.64218 0.65289 0.66090 0.66514 0.66643 0.67353 0.68078 0.69224 0.69667 0.70008 0.70178 0.70658 0.70912 0.71280 0.71626 0.72134 0.72421 0.72840 0.73296 0.73368 0.73694 0.73967 0.74276 0.74432 0.74494 0.74766 0.74884 0.75236 0.75733 0.75993 0.76667 0.76898 0.77148 0.77613 0.77944 0.77999 0.78403 0.78625 0.79114 0.79667 0.79970 0.80114 0.80677 0.81028 0.81449 0.82252 0.82819 0.83234 0.84317 0.85094 0.85963 0.86156 0.86691 0.87533 0.88221 0.89123 0.90217 0.90457 0.91443 0.91966 0.93841 0.95214 0.95905 0.96317 0.96939 0.98516 1.01125 1.01969 1.03219 1.03582 1.04454 1.05433 1.06310 1.08343 1.09485 1.10688 1.12092 1.12287 1.13545 1.13675 1.14229 1.15907 1.16252 1.17431 1.18046 1.19606 1.20363 1.22042 1.22341 1.23552 1.25010 1.25140 1.25516 1.27523 1.29141 1.30891 1.32081 1.33502 1.33958 1.34651 1.35067 1.36861 1.38247 1.39466 1.40098 1.41243 1.43583 1.44045 1.45056 1.45994 1.47587 1.49370 1.50007 1.50989 1.52198 1.53262 1.54635 1.55113 1.56585 1.57548 1.58611 1.59559 1.59972 1.60959 1.61180 1.61917 1.62412 1.62829 1.63644 1.64794 1.65421 1.65889 1.66281 1.66599 1.67299 1.68736 1.69325 1.70609 1.71286 1.72746 1.75070 1.76116 1.77436 1.78081 1.79247 1.79738 1.80246 1.81057 1.81807 1.82489 1.84060 1.84450 1.84635 1.84934 1.85368 1.85605 1.85742 1.86188 1.86525 1.87468 1.87984 1.88763 1.88887 1.89001 1.89329 1.90107 1.90527 1.90735 1.91062 1.91630 1.92707 1.93003 1.93061 1.94202 1.94644 1.94972 1.95709 1.96636 1.97462 1.97935 1.98444 1.98639 1.99122 1.99403 1.99846 2.00115 2.00543 2.01646 2.01966 2.02768 2.04247 2.04413 2.05815 2.06451 2.08377 2.09416 2.10570 2.12076 2.12246 2.13385 2.14502 2.16507 2.18322 2.18925 2.20507 2.20898 2.23736 2.23799 2.24658 2.26338 2.26543 2.27935 2.28472 2.28949 2.30289 2.31057 2.31287 2.32068 2.33239 2.33852 2.35365 2.35757 2.36897 2.37581 2.38737 2.40628 2.42148 2.42752 2.43464 2.44122 2.44206 2.45069 2.46187 2.46660 2.46862 2.47677 2.48529 2.50564 2.51831 2.52616 2.54573 2.56510 2.59199 2.61177 2.62398 2.63188 2.64792 2.65584 2.66146 2.67440 2.70104 2.70398 2.70768 2.71432 2.71846 2.73054 2.74413 2.75527 2.76028 2.76664 2.76997 2.79094 2.81100 2.82186 2.82933 2.85054 2.86899 2.88524 2.88850 2.90189 2.90925 2.91108 2.91585 2.93271 2.93679 2.94395 2.95818 2.95989 2.96714 2.98054 2.98700 2.99225 3.00898 3.01189 3.01706 3.02575 3.02791 3.04167 3.04577 3.08178 3.08900 3.12296 3.13251 3.14290 3.15233 3.15366 3.17143 3.17627 3.18666 3.23571 3.24830 3.27603 3.31909 3.37232 3.44381 3.47571 3.50449 3.54910 3.60005 3.63659 3.64710 3.70036 3.87533 18.94080 19.05306 19.36512 56.68512</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03995995e+00 -1.01929572e+00 2.25931551e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6433 -2.5908 5.7426</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8320</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.9671 -168.5151 -180.8946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8807 -4.3861 3.6518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8252 -1.7228 -14.1023 -3.8807 -4.3861 3.6518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.8239 -92.4231 -37.1246 -64.8738 17.6554 25.8450 -44.6630 -26.0293 26.4245 -29.2506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9968.7243 -4036.8959 -1804.3947 100.5256 103.7379 -35.0865 100.0065 125.7895 76.1260 -2364.6574 -2139.9918 -969.1654 -28.1913 40.8455 -45.7742</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="105">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="106">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="105">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1414.1080764</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.759318</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.682E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.01E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.5210647,-0.6238215,-10.8972433,-4.0376767,-1.7525772,2.4532378</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C18H28B1I1N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2331555 -0.8746038 2.2224722</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
               <atomArray>
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                        id="a1"
                        x3="-2.893273"
                        y3="-0.23865083"
                        z3="-1.59774242">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001034 0.000000926 0.000000440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003948 0.000000090 -0.000005705</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002249 -0.000000293 0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003565 -0.000003812 -0.000000398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000572 0.000005063 -0.000000668</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001364 0.000002052 -0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001723 0.000000138 -0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004697 0.000005486 0.000002917</array>
                     </property>
                     <property dictRef="cc:force">
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 11.0093053 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 2.7500000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "8tay_tBuI_add1.chk"</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 3 3 3 7 7 7 9 9 11 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 29 29 30 30 31 31 32 32 34 34 36 37 37 40 41 42 43 43 43 47 47 47 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 7 11 4 5 6 8 9 10 20 27 12 13 14 44 24 26 37 17 24 25 18 20 21 19 22 27 23 24 28 26 29 30 31 32 33 34 35 36 40 36 42 41 38 39 51 47 43 44 45 46 48 49 50 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">2.2151 1.5243 1.5243 1.5243 1.0991 1.1038 1.0993 1.1037 1.0993 1.0993 2.3255 2.7973 1.0997 1.0996 1.1044 2.7052 1.3815 1.3949 1.5064 1.4926 1.3493 1.2935 1.5488 1.0976 1.1018 1.5479 1.0974 1.1001 1.1022 1.4451 1.0992 1.3771 1.4104 1.3865 1.4027 1.403 1.0865 1.3893 1.0856 1.4025 1.3492 1.4142 1.3524 1.3619 1.2128 1.2023 1.4073 1.4103 1.4008 1.1037 1.0969 1.1039 1.105 1.0997 1.0981 1.1036 1.0984 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 20 2 2 2 12 12 13 11 24 24 26 17 17 24 16 16 16 18 18 20 17 17 17 19 19 22 18 18 18 23 23 24 9 15 15 16 16 15 15 25 9 26 26 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 15 15 38 32 36 34 42 42 42 44 44 45 12 41 41 41 48 48 49 40 40 40 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 11 11 11 11 11 11 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 24 24 24 25 26 26 26 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 37 37 37 40 41 42 43 43 43 43 43 43 44 47 47 47 47 47 47 51 51 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 27 27 12 13 14 13 14 14 44 26 37 37 24 25 25 18 20 21 20 21 21 19 22 27 22 27 27 23 24 28 24 28 28 17 16 19 19 26 25 29 29 18 30 31 31 32 33 33 34 35 35 36 40 40 36 42 42 34 41 41 38 39 39 51 47 43 44 45 46 45 46 46 43 48 49 50 49 50 50 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">107.5081 107.6128 107.2067 111.4015 111.6028 111.2601 111.6513 108.6659 111.8375 107.9996 108.5021 108.0497 108.8066 111.4489 111.9115 107.8658 108.0639 108.6071 129.545 54.913 111.707 111.5993 108.6117 108.2361 108.2117 108.3668 105.9122 101.0054 123.9358 134.9001 110.6928 136.865 112.4422 101.1598 112.7351 109.7693 113.5094 112.1494 107.4915 106.1284 112.6952 109.1593 112.1771 108.7782 107.823 113.1981 101.7965 112.8494 110.4079 108.0263 110.4818 124.9359 109.6519 135.6756 114.3135 103.9518 112.9056 128.9605 118.1104 117.8588 121.3255 118.2445 120.4189 120.2156 121.9583 117.8183 119.3422 118.9136 121.744 120.3361 114.8305 124.7996 121.188 123.3797 115.4106 118.4828 120.7704 120.6375 115.6613 123.5677 120.7528 121.753 117.002 118.9112 111.6389 106.5999 111.883 108.9445 108.7213 108.9716 153.3127 111.1979 111.6566 106.8209 108.9606 108.8639 109.2727 111.3828 112.2056 106.0915 109.0169 108.5055 109.5343</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.4581</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.0843</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 2 8 10 27 7 20 2 13 14 11 26 26 37 37 24 24 37 37 24 24 26 26 24 24 24 25 25 25 17 17 25 25 17 24 16 16 16 20 20 20 21 21 21 16 18 21 17 17 17 22 22 22 27 27 27 17 19 22 18 18 23 23 28 28 16 16 15 15 25 25 26 26 31 31 26 26 30 30 29 29 33 33 29 29 35 35 30 30 40 40 30 36 31 31 42 42 31 36 32 34 32 32 32 36 36 36 34 34 34 42 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">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 7 7 7 9 9 9 11 11 11 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 40 40 40 41 41 41 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 20 27 27 12 12 12 44 24 24 24 24 26 26 26 26 37 37 37 37 17 17 17 17 17 17 24 24 24 24 25 25 18 18 18 18 18 18 18 18 18 20 20 20 19 19 19 19 19 19 19 19 19 27 27 27 24 24 24 24 24 24 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 36 36 36 36 42 42 41 41 51 51 51 47 47 47 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 27 27 27 17 18 18 44 44 44 43 16 19 16 19 25 29 25 29 38 39 38 39 18 20 21 18 20 21 15 19 15 19 26 26 19 22 27 19 22 27 19 22 27 9 9 9 23 24 28 23 24 28 23 24 28 9 9 9 15 16 15 16 15 16 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 40 36 40 36 42 36 42 34 41 34 41 51 51 32 41 32 41 43 43 47 47 52 53 54 48 49 50 44 45 46 12 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">60.7766 179.7909 -61.0195 178.4488 -62.5369 56.6527 -56.5163 62.498 -178.3124 -179.7983 -60.9819 60.8575 62.5927 -178.5909 -56.7515 -62.6334 56.183 178.0224 -59.7969 61.5262 -179.0723 57.6779 179.0009 -61.5975 -177.2086 -55.8855 63.516 86.2117 -154.4116 -37.5217 -40.4747 -159.2135 18.7022 -165.8918 70.8562 -46.38 -86.9136 -1.961 -174.4126 174.0646 1.613 2.0155 -179.8045 -173.328 4.8521 4.2065 -174.2472 178.6947 0.241 17.8109 139.3785 -100.8263 -162.2267 -40.6591 79.1361 -178.6592 -4.4398 1.3686 175.588 179.986 -0.0521 -23.8479 -146.9991 93.2307 -144.8717 91.9771 -27.7931 93.0579 -30.0933 -149.8635 -58.2477 56.0279 -179.3495 -96.8354 21.6584 140.0765 26.6413 145.1351 -96.4469 145.8312 -95.675 22.743 -3.7507 111.6372 -126.4853 161.009 -11.1889 -78.5227 109.2794 40.9119 -131.286 -1.2977 -179.6934 26.5615 -154.6424 -155.3392 23.4569 179.807 0.8458 1.0369 -177.9244 179.7648 -0.0706 -1.4278 178.7369 0.1102 178.0943 179.1137 -2.9021 0.6864 -177.5407 -179.4831 2.2898 -0.8338 175.3899 -178.6058 -2.3821 150.1196 -31.9992 0.4337 -175.7952 178.7947 2.5658 1.1088 -177.212 115.925 -67.9328 -43.9534 78.5806 -161.8392 -54.4269 67.5086 -173.082 59.8874 178.7507 -62.2162 -59.7226 -177.1818 64.1821</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="302">4.18592 2.88050 2.88049 2.88053 2.07705 2.08583 2.07737 2.08565 2.07731 2.07739 4.39045 5.27380 2.07814 2.07787 2.08694 5.12151 2.61073 2.63603 2.84665 2.82060 2.54988 2.44432 2.92686 2.07419 2.08205 2.92516 2.07385 2.07897 2.08293 2.73092 2.07724 2.60241 2.66523 2.62012 2.65076 2.65120 2.05324 2.62542 2.05146 2.65024 2.54961 2.67249 2.55561 2.57362 2.29180 2.27199 2.65950 2.66510 2.64708 2.08570 2.07279 2.08600 2.08818 2.07815 2.07510 2.08553 2.07575 2.07526 1.87640 1.87815 1.87110 1.94435 1.94785 1.94184 1.94867 1.89659 1.95195 1.88494 1.89372 1.88582 1.89908 1.94510 1.95321 1.88263 1.88608 1.89556 2.26157 0.96047 1.94970 1.94774 1.89565 1.88907 1.88866 1.89132 1.84673 1.76288 2.16302 2.35453 1.93194 2.38876 1.96249 1.76553 1.96767 1.91581 1.98110 1.95742 1.87605 1.85230 1.96691 1.90511 1.95790 1.89853 1.88189 1.97573 1.77666 1.96954 1.92701 1.88544 1.92825 2.17777 1.91379 2.36798 1.99516 1.81430 1.97058 2.25078 2.06141 2.05743 2.11752 2.06375 2.10172 2.09813 2.12858 2.05634 2.08292 2.07544 2.12482 2.10029 2.00429 2.17802 2.11510 2.15340 2.01430 2.06793 2.10772 2.10563 2.01862 2.15676 2.10748 2.12482 2.04217 2.07543 1.94852 1.86052 1.95270 1.90146 1.89750 1.90192 2.67569 1.94077 1.94877 1.86437 1.90170 1.90003 1.90721 1.94399 1.95834 1.85170 1.90270 1.89379 1.91171 3.22204 3.17483 1.06090 3.13808 -1.06485 3.11465 -1.09136 0.98890 -0.98625 1.09092 -3.11200 -3.13776 -1.06401 1.06245 1.09273 -3.11670 -0.99024 -1.09290 0.98085 3.10731 -1.04317 1.07433 -3.12496 1.00719 3.12469 -1.07460 -3.09232 -0.97483 1.10907 1.50668 -2.69296 -0.65282 -0.70608 -2.78084 0.32752 -2.89561 1.23643 -0.80968 -1.51948 -0.03405 -3.04402 3.03832 0.02835 0.03499 -3.13853 -3.02549 0.08418 0.07322 -3.04136 3.11881 0.00422 0.31105 2.43280 -1.75957 -2.83143 -0.70969 1.38113 -3.11850 -0.07770 0.02376 3.06455 -3.14159 -0.00090 -0.41635 -2.56581 1.62701 -2.52866 1.60507 -0.48530 1.62401 -0.52545 -2.61582 -1.01765 0.97682 -3.13127 -1.69012 0.37803 2.44475 0.46500 2.53315 -1.68332 2.54530 -1.66973 0.39698 -0.06644 1.94743 -2.20854 2.81038 -0.19517 -1.37018 1.90746 0.71438 -2.29117 -0.02253 -3.13598 0.46374 -2.69887 -2.71120 0.40937 3.13824 0.01481 0.01813 -3.10531 3.13748 -0.00125 -0.02494 3.11952 0.00195 3.10834 3.12613 -0.05068 0.01193 -3.09869 -3.13261 0.03996 -0.01465 3.06106 -3.11733 -0.04162 2.61876 -0.55984 0.00768 -3.06812 3.12064 0.04484 0.01911 -3.09315 2.02369 -1.18521 -0.76605 1.37254 -2.82358 -0.94844 1.17970 -3.01936 1.04517 3.11977 -1.08590 -1.03894 -3.08903 1.12358</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">0.000007 0.000002 0.007576 0.001755</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">-7.464825e-08</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">543</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">516</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">516</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">888</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">543</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2772.7984687329</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0493507360</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28BIN3O3(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2367370 0.0926957 0.0819243</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">One-electron integral symmetry used in STVInt</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 53.</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= 539 539 539 539 539 MxSgAt= 54 MxSgA2= 54.</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">-1414.10807644649</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1414.10807645</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">0.7593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218145678467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.769481522142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.364478649232e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572260686 LenY=  1571965294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">16415 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=     162 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=  162 NMatS0=    162 NMatT0=    0 NMatD0=  162 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   165 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  0 Test12= 8.66D-14 1.00D-09 XBig12= 2.67D+02 4.41D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   162 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  1 Test12= 8.66D-14 1.00D-09 XBig12= 3.16D+01 7.33D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  2 Test12= 8.66D-14 1.00D-09 XBig12= 9.07D-01 2.25D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  3 Test12= 8.66D-14 1.00D-09 XBig12= 1.58D-02 1.73D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  4 Test12= 8.66D-14 1.00D-09 XBig12= 1.88D-04 1.32D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  5 Test12= 8.66D-14 1.00D-09 XBig12= 2.02D-06 1.39D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  6 Test12= 8.66D-14 1.00D-09 XBig12= 1.68D-08 8.08D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">80 vectors produced by pass  7 Test12= 8.66D-14 1.00D-09 XBig12= 1.46D-10 7.16D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  8 Test12= 8.66D-14 1.00D-09 XBig12= 1.27D-12 5.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 8.66D-14 1.00D-09 XBig12= 1.30D-14 6.52D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1227 with   165 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      277.85 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">326.773 -25.457 280.396 -24.894 -43.977 226.369</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.366 -24.213 307.943 -22.921 -51.839 274.793</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="54">I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C B H H O O O C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="54">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 11 1 1 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00001 0.00152 0.00045 0.00001 0.00010 0.00000 0.00007 0.00009 0.00002 0.00001 0.00069 -0.00001 -0.00003 0.00003 -0.00887 -0.01646 0.00128 -0.00046 -0.00593 -0.00074 -0.00144 0.00005 0.00275 0.04011 0.02275 0.06623 0.00009 0.00175 -0.01696 0.00982 0.00973 -0.00753 -0.00092 -0.00655 -0.00061 0.00890 0.04357 -0.00576 -0.00589 -0.00129 0.00360 -0.00162 0.00007 -0.00005 0.00000 -0.00005 0.00322 -0.00000 0.00001 -0.00001 -0.00047 -0.00003 -0.00005 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00931 1.70596 0.51029 0.05732 0.42549 0.01572 0.08038 0.38248 0.07036 0.03186 0.77912 -0.04085 -0.12527 0.14647 -9.97613 -18.50096 1.43956 -0.52090 -6.66959 -3.31512 -6.44371 0.21329 12.27514 12.95987 7.35117 21.39864 0.39998 7.84400 -19.06223 11.04222 10.94382 -8.46616 -4.11191 -7.36550 -2.74418 10.00692 62.49172 -25.75553 -26.30850 0.78305 -2.18128 0.98176 0.07583 -0.21449 0.01736 -0.24478 3.62198 -0.00168 0.02826 -0.06248 -0.52669 -0.13421 -0.21609 -0.00451</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00332 0.60873 0.18208 0.02045 0.15183 0.00561 0.02868 0.13648 0.02511 0.01137 0.27801 -0.01458 -0.04470 0.05226 -3.55973 -6.60160 0.51367 -0.18587 -2.37988 -1.18292 -2.29928 0.07611 4.38008 4.62441 2.62308 7.63557 0.14272 2.79893 -6.80188 3.94014 3.90503 -3.02094 -1.46723 -2.62819 -0.97919 3.57072 22.29860 -9.19022 -9.38753 0.27941 -0.77833 0.35032 0.02706 -0.07653 0.00620 -0.08734 1.29241 -0.00060 0.01008 -0.02229 -0.18794 -0.04789 -0.07710 -0.00161</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00311 0.56905 0.17021 0.01912 0.14193 0.00524 0.02681 0.12758 0.02347 0.01063 0.25988 -0.01363 -0.04179 0.04886 -3.32768 -6.17125 0.48019 -0.17375 -2.22474 -1.10581 -2.14939 0.07115 4.09455 4.32295 2.45209 7.13782 0.13342 2.61648 -6.35847 3.68329 3.65047 -2.82401 -1.37159 -2.45687 -0.91536 3.33795 20.84499 -8.59112 -8.77557 0.26120 -0.72760 0.32748 0.02529 -0.07155 0.00579 -0.08165 1.20816 -0.00056 0.00943 -0.02084 -0.17569 -0.04477 -0.07208 -0.00150</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="54">0.001213 -0.001939 -0.000392 -0.000387 -0.000231 -0.000029 0.000194 0.000005 0.000467 0.000407 -0.001291 -0.001071 -0.001867 -0.000646 -0.051742 0.014105 0.000486 0.002474 0.005224 0.000586 -0.000260 0.001341 0.002020 -0.086367 -0.038144 -0.130363 0.002442 0.006581 0.016070 -0.016836 -0.011410 0.009469 0.004565 0.007595 -0.000630 -0.013245 -0.033000 0.002532 0.005114 0.008905 -0.009870 0.004495 -0.000431 -0.000623 -0.000114 -0.000418 0.001232 0.000887 0.000075 0.000689 0.000447 0.000875 0.000637 0.000735</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="54">0.000348 0.003274 0.000960 0.000776 0.000602 0.000400 0.000351 0.000339 0.000127 0.000124 0.002557 0.002219 0.003670 0.001262 0.067362 -0.017102 -0.001532 -0.002339 -0.002550 -0.000976 -0.001410 -0.001080 -0.000067 0.101591 0.061042 0.165777 -0.001265 -0.003419 0.002408 -0.026350 -0.015026 0.005232 0.001569 0.005930 0.001552 -0.010569 0.087019 0.009320 -0.008996 0.001108 0.008274 0.005690 0.000783 0.001286 0.000407 0.000703 -0.000919 -0.000530 0.000098 -0.000249 -0.000226 -0.000274 -0.000336 -0.000371</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="54">-0.001562 -0.001335 -0.000568 -0.000389 -0.000372 -0.000372 -0.000545 -0.000344 -0.000593 -0.000532 -0.001266 -0.001148 -0.001803 -0.000616 -0.015620 0.002997 0.001046 -0.000135 -0.002674 0.000390 0.001671 -0.000262 -0.001952 -0.015225 -0.022898 -0.035414 -0.001177 -0.003162 -0.018478 0.043186 0.026435 -0.014700 -0.006134 -0.013525 -0.000922 0.023814 -0.054019 -0.011853 0.003882 -0.010013 0.001596 -0.010185 -0.000352 -0.000663 -0.000293 -0.000285 -0.000313 -0.000357 -0.000173 -0.000440 -0.000220 -0.000602 -0.000301 -0.000363</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="54">0.002720 0.001940 0.000632 0.000429 0.000422 0.000599 0.000993 0.000639 0.001181 0.000764 0.001372 0.000397 0.002037 0.000485 0.099891 -0.030851 0.000295 0.000688 -0.004057 0.000565 -0.000319 -0.000332 -0.004323 0.135570 0.100494 0.227305 0.001010 -0.002651 -0.016146 0.001469 0.002956 -0.007055 -0.003217 -0.006452 -0.000577 0.012165 0.135388 -0.011235 0.004663 -0.000641 0.003173 -0.004788 -0.000806 -0.000636 -0.000466 -0.000711 -0.001559 -0.000314 -0.000679 -0.000552 0.000027 0.000087 -0.000055 0.000001</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="54">0.001452 -0.000431 0.000119 0.000095 0.000023 0.000184 -0.000323 -0.000243 -0.000605 -0.000172 0.000186 0.000052 -0.000131 -0.000048 0.072996 -0.023945 -0.003089 -0.003470 -0.003187 -0.001689 -0.001871 -0.001598 -0.002425 0.096831 0.074252 0.166610 -0.001531 -0.000235 -0.016777 0.023921 0.021779 -0.010710 -0.000408 -0.010871 -0.000259 0.024227 0.071058 0.016019 -0.018426 -0.003232 0.002980 -0.007042 0.000469 0.000148 0.000137 0.000421 0.001647 0.000606 0.000318 0.000070 -0.000076 -0.000121 -0.000372 -0.000266</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="54">0.001540 -0.002603 0.000385 0.000362 0.000007 0.000186 -0.000352 -0.000329 -0.000626 -0.000156 0.000328 0.000251 -0.000608 -0.000476 0.113159 -0.039028 -0.001358 -0.000316 -0.000174 -0.000802 -0.000305 0.000198 0.001530 0.193377 0.114957 0.296695 -0.000394 -0.000236 -0.021642 0.010900 0.013063 -0.012001 -0.000723 -0.011507 -0.002615 0.028341 0.104840 -0.004797 0.009584 -0.010421 0.013562 -0.008220 -0.000272 -0.000407 -0.000226 -0.000804 -0.000883 0.000111 -0.000478 -0.000008 -0.000081 -0.000070 -0.000098 -0.000063</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">0.0526 -0.5242 0.85 0.7047 -0.5836 -0.4035 0.7076 0.6202 0.3387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.201 0.461</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.072 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.067 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6737 -0.4574 -0.5805 0.6876 0.0999 0.7192 0.271 0.8836 -0.3818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.283 0.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.101 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.094 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5179 -0.3797 0.7665 0.778 -0.1635 -0.6067 0.3557 0.9106 0.2107</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.083 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.03 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.028 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8364 -0.3816 0.3934 -0.4598 -0.0979 0.8826 0.2983 0.9191 0.2573</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.255 0.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.091 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.085 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8508 -0.3503 -0.3918 0.3569 -0.1622 0.92 0.3858 0.9225 0.013</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.194 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.069 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.065 0.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7236 -0.368 -0.584 0.3906 -0.4793 0.786 0.5691 0.7968 0.2031</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.257 -0.21 0.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.075 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.07 0.156</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">0.731 -0.682 -0.0207 0.1786 0.1619 0.9705 0.6586 0.7132 -0.2401</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.089 0.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.032 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.03 0.062</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">0.6556 -0.6538 -0.3777 0.4813 -0.0237 0.8763 0.5819 0.7563 -0.2991</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.263 -0.25 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.089 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.083 0.171</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">-0.2613 0.6733 0.6916 0.6601 -0.3982 0.637 0.7043 0.623 -0.3404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.443 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.158 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.148 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">5.0E-4 0.2194 0.9756 -0.6495 0.7419 -0.1665 0.7604 0.6336 -0.1429</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.272 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.097 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.091 0.192</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">0.9427 -0.2879 -0.1688 0.1355 -0.1322 0.9819 0.305 0.9485 0.0856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.172 0.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.062 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.057 0.136</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">-0.3644 -0.0261 0.9309 0.9237 -0.1371 0.3578 0.1183 0.9902 0.0741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.627 -0.592 1.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.211 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.198 0.407</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">0.9431 -0.3186 -0.0955 0.122 0.0641 0.9905 0.3094 0.9457 -0.0993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.356 -0.992 2.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.484 -0.354 0.838</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.452 -0.331 0.783</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7566 -0.3096 -0.5759 0.6154 0.0394 0.7873 0.2211 0.95 -0.2203</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.431 -0.361 0.792</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.129 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.12 0.264</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">0.8927 -0.2707 -0.3603 0.1249 -0.6195 0.775 0.433 0.7368 0.5193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1115 -0.0943 0.2058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.96 -12.657 27.617</vector3>
                     <vector3 dictRef="g:coupling.g">-5.338 -4.516 9.855</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.99 -4.222 9.212</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">0.4368 0.7109 0.5512 0.8929 -0.4172 -0.1695 -0.1095 -0.5662 0.817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0663 0.0331 0.0333</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.899 4.437 4.462</vector3>
                     <vector3 dictRef="g:coupling.g">-3.175 1.583 1.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.968 1.48 1.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.545 0.5507 0.6322 -0.5389 0.8078 -0.2391 -0.6424 -0.2104 0.737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.376 -0.178 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.064 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.059 0.185</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">0.5236 -0.5357 0.6625 0.2351 0.8383 0.492 0.8189 0.1018 -0.5648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.313 0.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.112 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.104 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.44 0.6859 0.5796 -0.0181 -0.6386 0.7694 0.8978 -0.349 -0.2686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0025 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.711 -0.329 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.118 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.11 0.347</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">0.3174 0.7201 0.617 0.6505 -0.6388 0.4109 0.6901 0.2709 -0.6711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.553 1.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.197 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.184 0.436</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">0.5919 0.7121 0.3776 -0.6174 0.7017 -0.3556 -0.5182 -0.0226 0.855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.98 -0.52 1.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.35 -0.186 0.535</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.174 0.501</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5288 0.0439 0.8476 0.0714 0.9928 -0.0959 0.8457 -0.1112 -0.5219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.666 -0.599 1.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.238 -0.214 0.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.222 -0.2 0.422</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">0.662 0.6504 0.3724 -0.0047 -0.4933 0.8699 0.7495 -0.5776 -0.3235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0028 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.916 -1.498 3.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.684 -0.534 1.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.639 -0.5 1.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4656 0.6686 -0.5798 0.7975 0.0329 -0.6025 0.3838 0.7429 0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1605 -0.1539 0.3144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.189 -5.937 12.127</vector3>
                     <vector3 dictRef="g:coupling.g">-2.209 -2.118 4.327</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.065 -1.98 4.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.5672 -0.2076 0.797 0.6856 -0.6551 0.3173 0.4563 0.7264 0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1057 -0.0998 0.2055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.076 -3.849 7.926</vector3>
                     <vector3 dictRef="g:coupling.g">-1.454 -1.374 2.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.36 -1.284 2.644</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.8694 -0.1338 -0.4756 0.2813 -0.6572 0.6993 0.4061 0.7418 0.5337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2565 -0.2472 0.5037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.892 -9.535 19.427</vector3>
                     <vector3 dictRef="g:coupling.g">-3.53 -3.402 6.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.3 -3.18 6.48</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.3212 0.0976 0.942 -0.252 0.9676 -0.0143 0.9129 0.2328 -0.3354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.928 -0.812 1.74</vector3>
                     <vector3 dictRef="g:coupling.g">-0.331 -0.29 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.271 0.581</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.236 0.9319 0.2753 -0.051 -0.271 0.9612 0.9704 -0.2409 -0.0164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0031 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.22 -1.645 3.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.792 -0.587 1.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.74 -0.549 1.289</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">0.3718 0.5195 0.7693 0.3381 0.6961 -0.6334 0.8646 -0.4956 -0.0832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0412 0.0143 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.529 1.913 3.615</vector3>
                     <vector3 dictRef="g:coupling.g">-1.973 0.683 1.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.844 0.638 1.206</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">0.4286 0.8616 -0.2719 0.8436 -0.4894 -0.2211 0.3236 0.1346 0.9366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0291 -0.024 0.053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.899 -3.215 7.114</vector3>
                     <vector3 dictRef="g:coupling.g">-1.391 -1.147 2.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.301 -1.072 2.373</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.747 0.4821 -0.4578 -0.5358 0.8442 0.0149 0.3937 0.2342 0.8889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0167 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.066 -2.237 5.304</vector3>
                     <vector3 dictRef="g:coupling.g">-1.094 -0.798 1.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.023 -0.746 1.769</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">0.3462 0.4146 0.8416 0.3649 0.7669 -0.5279 0.8643 -0.4899 -0.1142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.025 0.0101 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.357 1.36 1.997</vector3>
                     <vector3 dictRef="g:coupling.g">-1.198 0.485 0.713</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.12 0.454 0.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0735 0.1218 0.9898 0.5328 0.8342 -0.1422 0.843 -0.5379 0.0036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -4.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.336 -0.194 3.53</vector3>
                     <vector3 dictRef="g:coupling.g">-1.19 -0.069 1.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 -0.065 1.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3713 0.4031 0.8365 0.4632 0.7003 -0.5431 0.8047 -0.5891 -0.0733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0239 0.0106 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.207 1.421 1.786</vector3>
                     <vector3 dictRef="g:coupling.g">-1.144 0.507 0.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.07 0.474 0.596</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2479 0.5305 0.8106 0.9645 -0.0566 -0.2579 -0.0909 0.8458 -0.5257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -5.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.447 -0.281 1.728</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 -0.1 0.617</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.094 0.577</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4013 0.7057 -0.5838 0.8298 -0.55 -0.0944 0.3877 0.4466 0.8064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0271 -0.0241 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.636 -3.229 6.865</vector3>
                     <vector3 dictRef="g:coupling.g">-1.297 -1.152 2.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.213 -1.077 2.29</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">0.8636 -0.4729 -0.1747 -0.0583 -0.4378 0.8972 0.5007 0.7646 0.4057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1215 -0.1098 0.2313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.804 -18.799 39.602</vector3>
                     <vector3 dictRef="g:coupling.g">-7.423 -6.708 14.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.939 -6.271 13.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5631 -0.075 0.823 0.5095 0.7526 0.4172 -0.6506 0.6542 -0.3855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -9.0E-4 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.939 -0.504 12.443</vector3>
                     <vector3 dictRef="g:coupling.g">-4.26 -0.18 4.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.982 -0.168 4.151</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">-0.5108 0.6215 -0.594 0.5088 0.7755 0.3738 -0.693 0.1113 0.7123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.022 -0.0013 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.732 -0.702 12.434</vector3>
                     <vector3 dictRef="g:coupling.g">-4.186 -0.251 4.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.913 -0.234 4.148</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">0.1207 0.5058 0.8541 -0.411 0.8087 -0.4208 0.9036 0.3002 -0.3055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0069 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.204 -0.496 -0.708</vector3>
                     <vector3 dictRef="g:coupling.g">0.43 -0.177 -0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">0.402 -0.165 -0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9611 0.0354 -0.2741 0.2347 -0.6279 0.742 0.1459 0.7775 0.6118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 -0.0089 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.767 0.647 -1.414</vector3>
                     <vector3 dictRef="g:coupling.g">0.274 0.231 -0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">0.256 0.216 -0.472</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3645 0.385 0.8479 0.7811 0.3694 -0.5035 -0.507 0.8458 -0.1661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 0.0068 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.226 -0.49 -0.736</vector3>
                     <vector3 dictRef="g:coupling.g">0.438 -0.175 -0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">0.409 -0.163 -0.246</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.8265 0.3022 -0.4749 0.3199 0.4419 0.8381 -0.4632 0.8446 -0.2685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.043 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.015 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.014 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9293 0.2233 -0.294 0.2335 0.2614 0.9366 -0.286 0.939 -0.1908</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.395 0.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.141 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.132 0.278</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">0.871 0.4742 -0.1283 -0.0095 0.2775 0.9607 -0.4912 0.8355 -0.2462</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.192 0.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.069 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.064 0.133</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.851 0.1325 -0.5081 0.3467 0.5849 0.7333 -0.3944 0.8002 -0.4518</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.388 0.804</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.139 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.129 0.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4508 0.8921 0.0319 -0.4434 0.1928 0.8753 0.7747 -0.4087 0.4825</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.18 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.064 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.06 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3574 0.6711 -0.6495 -0.1429 0.7266 0.672 0.923 -0.1473 0.3556</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.195 0.624</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.07 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.065 0.208</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">0.5289 0.7469 0.403 -0.5859 -0.0221 0.8101 -0.614 0.6646 -0.4259</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.208 0.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.074 0.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.07 0.184</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">0.4118 0.8565 -0.3112 0.0891 0.302 0.9491 0.9069 -0.4186 0.048</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.273 -0.233 0.506</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.083 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.078 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0458 0.7051 0.7076 -0.1199 0.7071 -0.6969 0.9917 0.053 -0.1169</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.02 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.007 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.007 0.02</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">0.069 0.1801 0.9812 -0.0929 0.9805 -0.1734 0.9933 0.0792 -0.0844</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.333 -0.144 0.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.051 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.048 0.159</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">0.2826 0.5504 0.7856 -0.1659 0.8347 -0.5251 0.9448 -0.018 -0.3272</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.14 0.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.05 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.047 0.136</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>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24836.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-20T15:33:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-19.28977 -19.27158 -19.26876 -14.52649 -14.50425 -14.47150 -10.37398 -10.36453 -10.35860 -10.35594 -10.35546 -10.35369 -10.35031 -10.34184 -10.34099 -10.33938 -10.33891 -10.33512 -10.32715 -10.31068 -10.30582 -10.30208 -10.28939 -10.28322 -6.94160 -6.80589 -4.96328 -4.94936 -4.94903 -1.99707 -1.99301 -1.99270 -1.98088 -1.98088 -1.18606 -1.17233 -1.15403 -1.13395 -1.06448 -0.96623 -0.93745 -0.92891 -0.90820 -0.85256 -0.84222 -0.83346 -0.80445 -0.79530 -0.79153 -0.78436 -0.77438 -0.76824 -0.74131 -0.72175 -0.69930 -0.67829 -0.67338 -0.64182 -0.63473 -0.61918 -0.60708 -0.60487 -0.60132 -0.57842 -0.56973 -0.56593 -0.55822 -0.55416 -0.55347 -0.55232 -0.54354 -0.54078 -0.53380 -0.53094 -0.52812 -0.52456 -0.51915 -0.50347 -0.49337 -0.48872 -0.48609 -0.47773 -0.47320 -0.46878 -0.46600 -0.46156 -0.45421 -0.43754 -0.43652 -0.43354 -0.42917 -0.42697 -0.41544 -0.41028 -0.40142 -0.39894 -0.38391 -0.38006 -0.37333 -0.36106 -0.35049 -0.32489 -0.32285 -0.28971 -0.28830 -0.20889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="410">0.03444 0.06156 0.08202 0.09626 0.10560 0.12979 0.13369 0.14221 0.14371 0.15575 0.15884 0.17276 0.17750 0.17968 0.18392 0.18912 0.19050 0.19328 0.19628 0.19939 0.20702 0.20820 0.21439 0.21715 0.21937 0.22269 0.22532 0.22688 0.23334 0.23623 0.23774 0.24246 0.24352 0.25319 0.25634 0.26033 0.26689 0.27592 0.27980 0.28429 0.28831 0.29005 0.29788 0.30297 0.31443 0.31564 0.32758 0.32924 0.34935 0.36429 0.37099 0.37817 0.38318 0.39325 0.39513 0.40018 0.41174 0.41455 0.42405 0.42764 0.43601 0.44220 0.45070 0.45520 0.46443 0.47033 0.47709 0.48835 0.49986 0.50109 0.51342 0.51818 0.52447 0.53107 0.53263 0.53751 0.54017 0.54488 0.54711 0.55652 0.56047 0.56757 0.57121 0.57212 0.58400 0.58837 0.59026 0.60037 0.60507 0.60810 0.61750 0.62843 0.62960 0.64146 0.65248 0.66081 0.66450 0.66629 0.67348 0.68031 0.69178 0.69652 0.69975 0.70156 0.70647 0.70891 0.71250 0.71525 0.72121 0.72376 0.72812 0.73217 0.73309 0.73665 0.73936 0.74270 0.74403 0.74474 0.74750 0.74880 0.75205 0.75492 0.75947 0.76650 0.76872 0.77129 0.77552 0.77774 0.77985 0.78353 0.78567 0.79062 0.79629 0.79951 0.80077 0.80655 0.80961 0.81422 0.82150 0.82689 0.83195 0.84168 0.84832 0.85810 0.85939 0.86594 0.87415 0.88028 0.89034 0.90094 0.90290 0.91218 0.91853 0.93787 0.95043 0.95449 0.96103 0.96654 0.98415 1.00741 1.01892 1.02859 1.03402 1.04336 1.05277 1.06108 1.08064 1.08647 1.10624 1.12038 1.12173 1.12963 1.13567 1.13901 1.15676 1.16012 1.17147 1.17848 1.19522 1.19937 1.21712 1.22187 1.23402 1.24900 1.25027 1.25276 1.27386 1.28962 1.30768 1.31979 1.33464 1.33809 1.34569 1.34850 1.36786 1.38069 1.39364 1.40029 1.41106 1.43198 1.43988 1.44960 1.45837 1.47326 1.48185 1.49397 1.50852 1.52146 1.53066 1.54629 1.55069 1.56422 1.57413 1.58180 1.59431 1.59933 1.60947 1.61177 1.61910 1.62316 1.62809 1.63270 1.64680 1.65353 1.65877 1.66271 1.66573 1.67204 1.68645 1.69209 1.70467 1.71235 1.72570 1.75050 1.76103 1.77047 1.77854 1.79166 1.79716 1.80232 1.80961 1.81753 1.82460 1.84042 1.84403 1.84580 1.84866 1.85332 1.85564 1.85692 1.86099 1.86453 1.87387 1.87911 1.88710 1.88812 1.88894 1.89274 1.89954 1.90516 1.90621 1.91018 1.91603 1.92658 1.92961 1.93047 1.94132 1.94457 1.94846 1.95635 1.96599 1.97412 1.97756 1.98113 1.98379 1.98941 1.99359 1.99606 2.00034 2.00365 2.01480 2.01921 2.02648 2.04167 2.04381 2.05593 2.06382 2.08234 2.09397 2.10386 2.11845 2.12060 2.13293 2.14365 2.16179 2.18126 2.18860 2.20389 2.20815 2.23538 2.23753 2.24617 2.26295 2.26507 2.27927 2.28458 2.28897 2.30248 2.31001 2.31207 2.32040 2.33129 2.33550 2.35154 2.35631 2.36753 2.37470 2.38648 2.40593 2.42034 2.42694 2.43361 2.44020 2.44106 2.44964 2.46174 2.46434 2.46801 2.47668 2.48444 2.50483 2.51727 2.52597 2.54268 2.56421 2.58915 2.61170 2.62388 2.62887 2.64476 2.65347 2.66128 2.67336 2.70069 2.70317 2.70583 2.71274 2.71817 2.72910 2.74206 2.75493 2.75957 2.76618 2.76955 2.79076 2.80801 2.82011 2.82324 2.84822 2.86586 2.88320 2.88628 2.89981 2.90673 2.91088 2.91544 2.93233 2.93660 2.94357 2.95566 2.95865 2.96594 2.98008 2.98683 2.99192 3.00826 3.01175 3.01687 3.02442 3.02740 3.04145 3.04548 3.08042 3.08769 3.12148 3.13218 3.14230 3.15205 3.15364 3.16997 3.17629 3.18433 3.23424 3.24716 3.27484 3.31822 3.37029 3.44347 3.47438 3.50301 3.54864 3.59935 3.63578 3.64696 3.69921 3.87506 18.94076 19.05301 19.36515 56.68511</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="105">-19.28986 -19.27166 -19.26866 -14.52248 -14.50171 -14.46999 -10.37476 -10.36448 -10.35890 -10.35594 -10.35562 -10.35401 -10.34872 -10.34244 -10.34041 -10.33934 -10.33891 -10.33509 -10.32715 -10.31068 -10.30581 -10.30207 -10.28887 -10.28256 -6.94158 -6.80290 -4.96327 -4.94935 -4.94900 -1.99706 -1.99300 -1.99268 -1.98085 -1.98085 -1.18122 -1.17241 -1.15412 -1.13378 -1.05883 -0.96338 -0.93554 -0.92880 -0.90641 -0.85227 -0.84064 -0.83260 -0.80417 -0.79528 -0.79145 -0.78298 -0.77310 -0.76811 -0.73881 -0.71902 -0.69809 -0.67691 -0.67211 -0.64009 -0.63409 -0.61544 -0.60548 -0.60097 -0.59750 -0.57588 -0.56951 -0.56406 -0.55514 -0.55367 -0.55090 -0.54606 -0.54335 -0.54010 -0.53330 -0.53058 -0.52635 -0.52193 -0.51862 -0.50300 -0.49247 -0.48862 -0.48595 -0.47554 -0.47228 -0.46848 -0.46448 -0.46123 -0.45143 -0.43749 -0.43623 -0.43339 -0.42695 -0.42318 -0.41408 -0.40779 -0.39887 -0.39583 -0.38062 -0.37243 -0.36487 -0.35051 -0.34641 -0.32464 -0.32214 -0.28716 -0.28050</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="411">0.00209 0.03535 0.07118 0.08382 0.10165 0.10601 0.13252 0.14104 0.14348 0.15059 0.15890 0.16357 0.17482 0.17747 0.18006 0.18406 0.18928 0.19133 0.19394 0.19690 0.19984 0.20727 0.20975 0.21584 0.21747 0.21974 0.22312 0.22524 0.22758 0.23411 0.23615 0.23835 0.24309 0.24437 0.25366 0.25763 0.26066 0.26727 0.27642 0.28041 0.28610 0.28934 0.29137 0.29809 0.30324 0.31613 0.31695 0.32807 0.33168 0.34871 0.36531 0.37147 0.37960 0.38479 0.39445 0.39790 0.40384 0.41351 0.41546 0.42427 0.42906 0.43738 0.44645 0.45150 0.45573 0.46603 0.47001 0.47865 0.48977 0.50005 0.50294 0.51480 0.51860 0.52501 0.53133 0.53395 0.53839 0.54342 0.54528 0.54751 0.55768 0.56124 0.56858 0.57264 0.57310 0.58474 0.58893 0.59074 0.60102 0.60614 0.60994 0.61853 0.62860 0.63023 0.64218 0.65289 0.66090 0.66514 0.66643 0.67353 0.68078 0.69224 0.69667 0.70008 0.70178 0.70658 0.70912 0.71280 0.71626 0.72134 0.72421 0.72840 0.73296 0.73368 0.73694 0.73967 0.74276 0.74432 0.74494 0.74766 0.74884 0.75236 0.75733 0.75993 0.76667 0.76898 0.77148 0.77613 0.77944 0.77999 0.78403 0.78625 0.79114 0.79667 0.79970 0.80114 0.80677 0.81028 0.81449 0.82252 0.82819 0.83234 0.84317 0.85094 0.85963 0.86156 0.86691 0.87533 0.88221 0.89123 0.90217 0.90457 0.91443 0.91966 0.93841 0.95214 0.95905 0.96317 0.96939 0.98516 1.01125 1.01969 1.03219 1.03582 1.04454 1.05433 1.06310 1.08343 1.09485 1.10688 1.12092 1.12287 1.13545 1.13675 1.14229 1.15907 1.16252 1.17431 1.18046 1.19606 1.20364 1.22042 1.22341 1.23552 1.25010 1.25140 1.25516 1.27523 1.29141 1.30891 1.32081 1.33502 1.33958 1.34651 1.35067 1.36861 1.38247 1.39466 1.40098 1.41243 1.43583 1.44045 1.45056 1.45994 1.47587 1.49370 1.50007 1.50989 1.52198 1.53262 1.54635 1.55113 1.56585 1.57548 1.58611 1.59559 1.59972 1.60959 1.61180 1.61917 1.62412 1.62829 1.63644 1.64794 1.65421 1.65889 1.66281 1.66599 1.67299 1.68736 1.69325 1.70609 1.71286 1.72746 1.75070 1.76116 1.77436 1.78081 1.79247 1.79738 1.80246 1.81057 1.81807 1.82489 1.84060 1.84450 1.84635 1.84934 1.85368 1.85605 1.85742 1.86188 1.86525 1.87468 1.87984 1.88763 1.88887 1.89001 1.89329 1.90107 1.90527 1.90735 1.91062 1.91630 1.92707 1.93003 1.93061 1.94202 1.94644 1.94972 1.95709 1.96636 1.97462 1.97935 1.98444 1.98639 1.99122 1.99403 1.99846 2.00115 2.00543 2.01646 2.01966 2.02768 2.04247 2.04413 2.05815 2.06451 2.08377 2.09416 2.10570 2.12076 2.12246 2.13385 2.14502 2.16507 2.18322 2.18925 2.20507 2.20898 2.23736 2.23799 2.24658 2.26338 2.26543 2.27935 2.28472 2.28949 2.30289 2.31057 2.31287 2.32068 2.33239 2.33852 2.35365 2.35757 2.36897 2.37581 2.38737 2.40628 2.42148 2.42752 2.43464 2.44122 2.44206 2.45069 2.46187 2.46660 2.46862 2.47677 2.48529 2.50564 2.51831 2.52616 2.54573 2.56510 2.59199 2.61177 2.62398 2.63188 2.64792 2.65584 2.66146 2.67440 2.70104 2.70398 2.70768 2.71432 2.71846 2.73054 2.74413 2.75527 2.76028 2.76664 2.76997 2.79094 2.81100 2.82186 2.82933 2.85054 2.86899 2.88524 2.88850 2.90189 2.90926 2.91108 2.91585 2.93271 2.93679 2.94395 2.95818 2.95989 2.96714 2.98054 2.98700 2.99225 3.00898 3.01189 3.01706 3.02575 3.02791 3.04167 3.04577 3.08178 3.08900 3.12296 3.13251 3.14290 3.15233 3.15366 3.17143 3.17627 3.18666 3.23571 3.24830 3.27603 3.31909 3.37232 3.44381 3.47571 3.50449 3.54910 3.60005 3.63659 3.64710 3.70036 3.87533 18.94080 19.05306 19.36512 56.68512</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03995942e+00 -1.01929912e+00 2.25931885e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26772756e+02 -2.54573019e+01 2.80396034e+02 -2.48940067e+01 -4.39766474e+01 2.26368863e+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">-4.8006 -0.0006 0.0002 0.0006 3.3980 4.0356 11.7255 14.1349 20.8025</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">11.5380 13.5952 20.7391 36.5686 42.0277 46.3466 52.2726 58.1558 67.9744 75.8505 87.1190 106.3205 112.4317 145.4496 153.7689 173.7010 193.1222 206.5054 223.7472 230.4289 242.5469 249.2625 256.5606 260.8443 262.5581 265.4985 271.6147 293.6918 299.3484 309.0673 312.0678 321.3119 336.3407 347.0157 355.5056 398.9839 406.2163 416.2604 441.1984 483.8965 502.6171 516.4379 552.0144 567.9201 607.2311 610.8691 628.2064 644.0521 663.9950 674.2231 710.6499 740.1339 747.6606 784.7065 803.0130 805.0778 831.1437 850.6944 858.9643 871.5002 889.7546 908.7273 927.9587 950.0320 950.3963 976.3798 980.7824 999.0121 1029.7032 1048.0659 1050.2995 1086.9733 1090.2842 1108.4159 1122.9397 1141.2798 1169.3371 1178.2238 1179.7613 1182.9653 1184.5814 1190.0327 1195.0716 1209.5875 1215.5878 1220.9302 1234.1390 1236.4988 1240.4503 1261.7600 1264.6366 1281.1086 1305.1080 1310.2028 1316.4079 1339.2799 1352.8514 1370.4632 1396.4586 1401.6966 1414.6782 1421.9612 1451.0790 1457.6233 1459.4474 1462.3354 1465.6910 1466.6904 1468.8421 1472.1603 1474.2632 1478.0483 1479.6000 1480.1043 1480.6018 1488.3638 1493.4620 1495.8638 1496.9540 1498.7388 1499.6294 1513.6679 1533.2613 1537.0463 1583.3689 1681.9392 1701.3711 1716.4436 2559.2994 2669.9080 3021.5139 3026.4091 3032.6048 3037.7351 3039.7502 3043.3605 3070.5895 3082.5306 3096.1744 3106.4450 3132.4166 3133.1116 3135.4613 3138.5009 3141.2304 3142.0589 3156.8292 3165.9339 3167.2720 3168.1624 3169.5314 3174.1708 3175.3561 3175.9280 3279.3875 3292.9392</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8321</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8252 -1.7229 -14.1023 -3.8807 -4.3861 3.6518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.8238 -92.4231 -37.1246 -64.8738 17.6553 25.8450 -44.6630 -26.0293 26.4245 -29.2506</array>
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               <property dictRef="cc:occupiedorbs">
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               </module>
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      <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">20-Jun-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28BIN3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=allcheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprintgfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-2.761198"
                        y3="-0.454776"
                        z3="-1.395416">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.78125"
                        y3="-2.228421"
                        z3="-0.068599">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.085997"
                        y3="-3.445383"
                        z3="-0.934419">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.321542"
                        y3="-3.592765"
                        z3="-1.710289">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.096865"
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                        z3="-0.291522">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.067549"
                        y3="-3.364358"
                        z3="-1.422726">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.864376"
                        y3="-2.007137"
                        z3="0.98084">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.888982"
                        y3="-2.879697"
                        z3="1.656222">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.65815"
                        y3="-1.115284"
                        z3="1.58948">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-4.859686"
                        y3="-1.899412"
                        z3="0.526718">
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                     </property>
                  </atom>
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                        id="a11"
                        x3="-1.402049"
                        y3="-2.327269"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
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                     </property>
                  </atom>
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                        id="a13"
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                     </property>
                  </atom>
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                        id="a14"
                        x3="-1.38099"
                        y3="-3.215966"
                        z3="1.228188">
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                  </atom>
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                        y3="2.292757"
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                     </property>
                  </atom>
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                  </atom>
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                        y3="3.102133"
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                     </property>
                  </atom>
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                        id="a20"
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                        z3="2.962251">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.536424"
                        y3="2.272778"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.446718"
                        y3="2.992216"
                        z3="2.147997">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.745508"
                        y3="4.169397"
                        z3="0.851324">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a24"
                        x3="-1.603648"
                        y3="2.411479"
                        z3="0.70938">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a25"
                        x3="-0.407634"
                        y3="0.901151"
                        z3="1.765238">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a26"
                        x3="0.257033"
                        y3="1.351224"
                        z3="0.646239">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.310542"
                        y3="1.561339"
                        z3="1.105013">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.261536"
                        y3="3.032628"
                        z3="-0.419337">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="1.525002"
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                        z3="0.361206">
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                  </atom>
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                        id="a30"
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                     </property>
                  </atom>
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                        id="a31"
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                        y3="-0.462744"
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                     </property>
                  </atom>
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                        id="a32"
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                        z3="-0.656357">
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                  </atom>
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                  </atom>
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                        id="a38"
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                        id="a40"
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                        id="a45"
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               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
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                  <bond atomRefs2="a26 a29" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
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                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C18H28BIN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.9263699999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H19BN3O3.C4H9I/c1-19-10-7-9(8-11(20-2)13(10)21-3)18-14(15)17-6-4-5-12(17)16-18;1-4(2,3)5/h7-8H,4-6,15H2,1-3H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,51,47,18,17,19,31,30,29,34,32,16,36,15,37,25,24,26,42,40,41;3,7,11,2,1/E:(1,2)(7,8)(10,11)(19,20);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2;/rA:54nICCHHHCHHHCHHHC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3BHHOOOCHHHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s17;s18;s17;s17;s18;s19;s15s16s19;s16;s15s25;s18;s19;s26;s29;s29;s30;s30;s31;s31;s32s34;s15;s37;s37;s32;s36;s34;s42;s43;s43;s43;s41;s47;s47;s47;s40;s51;s51;s51;/rC:-2.7612,-.4548,-1.3954;-2.7812,-2.2284,-.0686;-3.086,-3.4454,-.9344;-2.3215,-3.5928,-1.7103;-3.0969,-4.3425,-.2915;-4.0675,-3.3644,-1.4227;-3.8644,-2.0071,.9808;-3.889,-2.8797,1.6562;-3.6582,-1.1153,1.5895;-4.8597,-1.8994,.5267;-1.402,-2.3273,.5729;-.6095,-2.4376,-.1815;-1.1751,-1.4413,1.1833;-1.381,-3.216,1.2282;-.4745,2.2928,-.0778;-1.5169,1.5664,1.7577;-2.7412,1.6524,2.6072;-3.7341,2.3348,1.6339;-2.8688,3.1021,.605;-3.0809,.6709,2.9623;-2.5364,2.2728,3.4943;-4.4467,2.9922,2.148;-2.7455,4.1694,.8513;-1.6036,2.4115,.7094;-.4076,.9012,1.7652;.257,1.3512,.6462;-4.3105,1.5613,1.105;-3.2615,3.0326,-.4193;1.525,.8034,.3612;2.459,1.5001,-.3902;1.8331,-.4627,.8805;3.715,.9345,-.6564;2.2591,2.4958,-.7764;3.0738,-1.0262,.6098;1.0911,-.9777,1.4828;4.0358,-.3401,-.1673;-.293,2.9932,-1.399;-1.1824,3.754,-1.7167;.647,2.8087,-2.1256;4.5233,1.6883,-1.4301;5.2148,-.9366,-.4974;3.438,-2.2597,1.0277;2.5181,-3.0281,1.7527;1.5991,-3.218,1.1718;3.0089,-3.9856,1.966;2.2411,-2.5465,2.7066;6.1228,-1.185,.5527;6.3412,-.2615,1.1189;5.7416,-1.9479,1.247;7.0513,-1.5464,.0912;5.9245,1.6355,-1.3092;6.2374,1.6393,-.2509;6.351,.7533,-1.8054;6.3059,2.5469,-1.7887;</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">chk=8tay_tBuI_add1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</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">coments</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="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 11 1 1 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 11.0093053 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 2.7500000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "8tay_tBuI_add1.chk"</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">def2TZVPP</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1379</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1217</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1860</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1379</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2772.7984687329</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0493507360</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28BIN3O3(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2367370 0.0926957 0.0819243</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">One-electron integral symmetry used in STVInt</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 53.</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= 1354 1354 1354 1354 1354 MxSgAt= 54 MxSgA2= 54.</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">-1414.75424308660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.89550542708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141262340479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33213948488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436634057798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33324714860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001107663717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33336531216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118163559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338524819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019936028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338600652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000758339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338630493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338638076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338641310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338642480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338642679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338642700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.33338642705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1415.33338643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.225072286312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.778766154980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.365611364245e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1569031138 LenY=  1567128118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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">0.7599</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="54">I C C H H H C H H H C H H H C C C C C H H H H N N N H H C C C C H C H C B H H O O O C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="54">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 11 1 1 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.00004 0.00111 0.00040 0.00001 0.00011 0.00000 0.00010 0.00010 0.00002 0.00001 0.00063 -0.00001 -0.00003 0.00004 -0.02214 -0.00842 0.00084 -0.00052 -0.00389 -0.00079 -0.00150 0.00005 0.00270 0.01726 0.00929 0.03107 0.00008 0.00176 -0.00986 0.00343 0.00469 -0.00414 -0.00090 -0.00343 -0.00061 0.00344 0.00997 -0.00631 -0.00638 -0.00049 0.00232 -0.00079 0.00003 -0.00004 0.00000 -0.00005 0.00265 -0.00000 -0.00000 -0.00000 -0.00040 -0.00003 -0.00004 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.03349 1.24887 0.44487 0.05787 0.47917 0.01728 0.10814 0.46236 0.08731 0.03838 0.70339 -0.04093 -0.14526 0.18022 -24.89437 -9.47036 0.93973 -0.58231 -4.37289 -3.53236 -6.71436 0.23792 12.05382 5.57779 3.00288 10.03808 0.34077 7.86442 -11.08143 3.86004 5.27018 -4.65593 -4.02477 -3.85252 -2.71348 3.86806 14.29497 -28.21499 -28.52222 0.29886 -1.40848 0.48084 0.03047 -0.19382 0.01675 -0.21891 2.97752 -0.01324 -0.00390 -0.01692 -0.44956 -0.11414 -0.18768 -0.01247</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.01195 0.44563 0.15874 0.02065 0.17098 0.00617 0.03859 0.16498 0.03116 0.01369 0.25099 -0.01461 -0.05183 0.06431 -8.88293 -3.37926 0.33532 -0.20778 -1.56036 -1.26043 -2.39585 0.08490 4.30110 1.99029 1.07150 3.58183 0.12160 2.80622 -3.95413 1.37736 1.88053 -1.66135 -1.43614 -1.37467 -0.96824 1.38022 5.10080 -10.06781 -10.17744 0.10664 -0.50258 0.17158 0.01087 -0.06916 0.00598 -0.07811 1.06245 -0.00473 -0.00139 -0.00604 -0.16041 -0.04073 -0.06697 -0.00445</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="54">0.01117 0.41658 0.14839 0.01930 0.15983 0.00576 0.03607 0.15423 0.02912 0.01280 0.23463 -0.01365 -0.04845 0.06011 -8.30387 -3.15897 0.31346 -0.19424 -1.45864 -1.17827 -2.23967 0.07936 4.02072 1.86055 1.00165 3.34834 0.11367 2.62329 -3.69637 1.28757 1.75794 -1.55305 -1.34252 -1.28506 -0.90512 1.29025 4.76829 -9.41151 -9.51399 0.09969 -0.46982 0.16039 0.01016 -0.06465 0.00559 -0.07302 0.99319 -0.00442 -0.00130 -0.00564 -0.14996 -0.03807 -0.06260 -0.00416</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="54">0.001291 -0.002232 -0.000406 -0.000390 -0.000231 -0.000031 0.000188 0.000004 0.000473 0.000414 -0.001361 -0.001055 -0.001908 -0.000647 -0.051130 0.014525 0.000476 0.002461 0.005033 0.000604 -0.000244 0.001337 0.002019 -0.089306 -0.040527 -0.137919 0.002425 0.006638 0.016263 -0.017696 -0.011780 0.009586 0.004402 0.007604 -0.000577 -0.013987 -0.034345 0.002293 0.004809 0.008855 -0.010141 0.004515 -0.000444 -0.000611 -0.000118 -0.000417 0.001253 0.000875 0.000077 0.000676 0.000436 0.000879 0.000639 0.000736</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="54">0.000210 0.003613 0.000984 0.000773 0.000600 0.000400 0.000344 0.000341 0.000126 0.000119 0.002646 0.002193 0.003691 0.001259 0.066956 -0.017455 -0.001423 -0.002329 -0.002459 -0.000975 -0.001418 -0.001062 -0.000174 0.104262 0.066837 0.176341 -0.001239 -0.003449 0.002251 -0.027193 -0.015662 0.005338 0.001662 0.006062 0.001460 -0.010898 0.091193 0.009880 -0.008276 0.001008 0.008747 0.005844 0.000776 0.001271 0.000409 0.000699 -0.000925 -0.000524 0.000095 -0.000252 -0.000228 -0.000281 -0.000337 -0.000371</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="54">-0.001501 -0.001381 -0.000577 -0.000383 -0.000369 -0.000369 -0.000532 -0.000344 -0.000599 -0.000533 -0.001285 -0.001138 -0.001783 -0.000611 -0.015826 0.002930 0.000947 -0.000132 -0.002575 0.000371 0.001662 -0.000275 -0.001845 -0.014957 -0.026310 -0.038422 -0.001185 -0.003189 -0.018514 0.044890 0.027442 -0.014924 -0.006065 -0.013665 -0.000883 0.024885 -0.056849 -0.012173 0.003467 -0.009863 0.001394 -0.010359 -0.000332 -0.000660 -0.000291 -0.000282 -0.000328 -0.000350 -0.000172 -0.000424 -0.000208 -0.000598 -0.000303 -0.000365</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="54">0.002608 0.002015 0.000632 0.000422 0.000420 0.000600 0.001000 0.000641 0.001193 0.000762 0.001379 0.000384 0.001987 0.000475 0.098207 -0.031599 0.000325 0.000646 -0.004132 0.000567 -0.000316 -0.000342 -0.004338 0.140352 0.107998 0.242767 0.001002 -0.002589 -0.016537 0.001380 0.003052 -0.007050 -0.003269 -0.006544 -0.000565 0.012703 0.143699 -0.010169 0.004989 -0.000608 0.003298 -0.004902 -0.000792 -0.000629 -0.000465 -0.000710 -0.001614 -0.000316 -0.000673 -0.000546 0.000036 0.000086 -0.000058 0.000006</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="54">0.001435 -0.000474 0.000120 0.000090 0.000024 0.000190 -0.000327 -0.000239 -0.000591 -0.000171 0.000194 0.000043 -0.000120 -0.000045 0.072145 -0.024244 -0.002964 -0.003370 -0.003198 -0.001749 -0.001891 -0.001584 -0.002527 0.100504 0.079547 0.177697 -0.001526 -0.000371 -0.017325 0.024591 0.022494 -0.010857 -0.000360 -0.011083 -0.000173 0.025072 0.075458 0.016299 -0.017870 -0.003170 0.003030 -0.007234 0.000481 0.000150 0.000137 0.000412 0.001699 0.000601 0.000316 0.000067 -0.000048 -0.000115 -0.000371 -0.000269</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="54">0.001684 -0.003022 0.000414 0.000368 0.000011 0.000191 -0.000341 -0.000327 -0.000607 -0.000155 0.000430 0.000252 -0.000500 -0.000469 0.112082 -0.039808 -0.001332 -0.000321 -0.000307 -0.000761 -0.000258 0.000182 0.001424 0.200251 0.124700 0.316390 -0.000421 -0.000295 -0.022458 0.010422 0.013313 -0.012158 -0.000573 -0.011695 -0.002521 0.029467 0.111067 -0.003926 0.010385 -0.010550 0.013737 -0.008290 -0.000252 -0.000402 -0.000226 -0.000795 -0.000943 0.000103 -0.000482 -0.000002 -0.000077 -0.000068 -0.000095 -0.000063</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">0.0928 -0.5814 0.8083 0.698 -0.5409 -0.4692 0.71 0.6077 0.3557</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0017 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.274 -0.182 0.456</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.065 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.061 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.667 -0.458 -0.5876 0.7011 0.119 0.703 0.2521 0.8809 -0.4005</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0024 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.317 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.113 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.106 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4841 -0.3757 0.7903 0.803 -0.1682 -0.5718 0.3478 0.9114 0.2202</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.094 -0.084 0.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.03 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.028 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8187 -0.3831 0.4277 -0.4934 -0.0885 0.8653 0.2937 0.9195 0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.288 -0.252 0.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.09 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.084 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8588 -0.3514 -0.3727 0.3379 -0.1581 0.9278 0.385 0.9228 0.017</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.193 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.069 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.064 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.727 -0.3671 -0.5802 0.3851 -0.4816 0.7873 0.5684 0.7958 0.2087</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.21 0.469</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.075 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.07 0.156</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">0.7451 -0.6612 0.0873 0.0959 0.2358 0.9671 0.66 0.7122 -0.2391</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.087 0.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.031 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.029 0.062</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">0.6723 -0.6527 -0.3493 0.458 -0.0039 0.8889 0.5816 0.7576 -0.2963</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 -0.249 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.089 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.083 0.171</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">-0.3144 0.6985 0.6428 0.6329 -0.3505 0.6904 0.7076 0.6239 -0.3319</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.518 -0.444 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.158 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.148 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0079 0.2291 0.9734 -0.6464 0.7415 -0.1797 0.763 0.6306 -0.1422</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.271 0.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.097 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.09 0.191</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">0.9512 -0.2834 -0.1221 0.0859 -0.1367 0.9869 0.2964 0.9492 0.1057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 -0.178 0.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.064 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.059 0.14</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">-0.2227 -0.0478 0.9737 0.968 -0.1296 0.215 0.1159 0.9904 0.0751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.619 -0.585 1.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.209 0.43</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.195 0.402</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.9503 -0.307 -0.0514 0.0743 0.0634 0.9952 0.3023 0.9496 -0.0831</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.357 -0.973 2.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.484 -0.347 0.832</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.453 -0.325 0.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7672 -0.3049 -0.5642 0.6034 0.0449 0.7962 0.2174 0.9513 -0.2184</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.358 0.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.128 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.12 0.262</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">0.8892 -0.2516 -0.3821 0.1512 -0.6267 0.7644 0.4318 0.7375 0.5192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1099 -0.0934 0.2034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.75 -12.54 27.29</vector3>
                     <vector3 dictRef="g:coupling.g">-5.263 -4.474 9.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.92 -4.183 9.103</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">0.4361 0.7115 0.551 -0.6388 -0.1865 0.7464 -0.6338 0.6775 -0.3731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0677 0.0336 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.079 4.512 4.566</vector3>
                     <vector3 dictRef="g:coupling.g">-3.24 1.61 1.629</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.028 1.505 1.523</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.547 0.5364 0.6427 -0.5343 0.8147 -0.2252 -0.6444 -0.2202 0.7323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0013 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.17 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.061 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.057 0.177</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">-0.493 0.6196 -0.6107 0.2878 0.7786 0.5576 0.821 0.0991 -0.5622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.339 -0.311 0.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.111 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.104 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4469 0.6839 0.5767 -0.0221 -0.636 0.7714 0.8943 -0.3575 -0.2691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0022 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.299 1.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.107 0.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.1 0.342</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">0.3916 0.6422 0.6589 -0.6007 0.7209 -0.3455 0.6969 0.2605 -0.6681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 -0.578 1.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.206 0.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.193 0.443</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">0.5938 0.7116 0.3755 -0.6111 0.7025 -0.3648 -0.5234 -0.0128 0.852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.97 -0.539 1.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.192 0.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.18 0.503</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5307 0.1567 0.833 0.0124 0.9812 -0.1925 0.8475 -0.1125 -0.5188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.667 -0.588 1.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.238 -0.21 0.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.223 -0.196 0.419</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">0.6572 0.6426 0.394 -0.0125 -0.5133 0.8581 0.7536 -0.5689 -0.3293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0027 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.994 -1.419 3.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.712 -0.506 1.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.665 -0.473 1.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4824 0.669 -0.5654 0.7872 0.048 -0.6148 0.3842 0.7417 0.5498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1662 -0.1593 0.3254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.409 -6.142 12.551</vector3>
                     <vector3 dictRef="g:coupling.g">-2.287 -2.192 4.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.138 -2.049 4.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.4498 -0.3081 0.8383 0.7685 -0.6117 0.1876 0.455 0.7286 0.5119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1148 -0.1071 0.2219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.428 -4.13 8.558</vector3>
                     <vector3 dictRef="g:coupling.g">-1.58 -1.474 3.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.477 -1.378 2.855</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.8612 -0.1171 -0.4946 0.3043 -0.6606 0.6863 0.4071 0.7415 0.5333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.273 -0.2642 0.5371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.528 -10.189 20.716</vector3>
                     <vector3 dictRef="g:coupling.g">-3.757 -3.636 7.392</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.512 -3.399 6.91</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.297 0.1871 0.9364 -0.2832 0.9537 -0.1008 0.9119 0.2353 -0.3363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.935 -0.796 1.732</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.284 0.618</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.312 -0.266 0.578</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.229 0.9101 0.3454 -0.0555 -0.3421 0.938 0.9719 -0.2339 -0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0031 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.248 -1.632 3.88</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 -0.582 1.385</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.75 -0.544 1.294</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">0.374 0.5239 0.7653 0.3325 0.6945 -0.638 0.8658 -0.4931 -0.0855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0424 0.015 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.684 2.008 3.676</vector3>
                     <vector3 dictRef="g:coupling.g">-2.028 0.716 1.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.896 0.67 1.226</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">0.447 0.8539 -0.2666 0.8348 -0.5053 -0.2185 0.3213 0.1249 0.9387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0297 -0.025 0.0547</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.989 -3.35 7.339</vector3>
                     <vector3 dictRef="g:coupling.g">-1.423 -1.196 2.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.33 -1.118 2.448</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7482 0.4818 -0.4561 -0.534 0.8453 0.0169 0.3937 0.2309 0.8898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0235 -0.0173 0.0408</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.157 -2.325 5.482</vector3>
                     <vector3 dictRef="g:coupling.g">-1.126 -0.829 1.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.053 -0.775 1.828</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">0.3454 0.4133 0.8426 0.3595 0.771 -0.5256 0.8669 -0.4845 -0.1177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0253 0.0103 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.4 1.387 2.013</vector3>
                     <vector3 dictRef="g:coupling.g">-1.213 0.495 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.134 0.463 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0648 0.1 0.9929 0.5502 0.8265 -0.1192 0.8325 -0.554 0.0014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -4.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.279 -0.23 3.509</vector3>
                     <vector3 dictRef="g:coupling.g">-1.17 -0.082 1.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.094 -0.077 1.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3734 0.4029 0.8356 0.473 0.6922 -0.5451 0.798 -0.5988 -0.0679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0243 0.0108 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.255 1.449 1.806</vector3>
                     <vector3 dictRef="g:coupling.g">-1.162 0.517 0.644</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.086 0.483 0.602</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2205 0.5371 0.8142 0.9698 -0.0313 -0.242 -0.1045 0.8429 -0.5278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -5.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.384 -0.275 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.098 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.092 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4072 0.7023 -0.584 0.8279 -0.5538 -0.0887 0.3857 0.4474 0.8069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0252 0.0532</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.762 -3.378 7.14</vector3>
                     <vector3 dictRef="g:coupling.g">-1.342 -1.205 2.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.127 2.381</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">0.8613 -0.4831 -0.1576 -0.0761 -0.4292 0.9 0.5024 0.7631 0.4065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1288 -0.1162 0.245</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.045 -19.896 41.941</vector3>
                     <vector3 dictRef="g:coupling.g">-7.866 -7.099 14.965</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.353 -6.636 13.99</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5624 -0.0757 0.8234 0.5123 0.7497 0.4189 -0.649 0.6574 -0.3828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 7.0E-4 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.241 0.393 11.848</vector3>
                     <vector3 dictRef="g:coupling.g">-4.368 0.14 4.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.083 0.131 3.952</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">-0.5071 0.6196 -0.5991 0.5214 0.774 0.3592 -0.6863 0.1303 0.7156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -1.0E-4 0.0225</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.951 -0.051 12.002</vector3>
                     <vector3 dictRef="g:coupling.g">-4.265 -0.018 4.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.987 -0.017 4.004</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">0.1179 0.5122 0.8507 -0.4326 0.7976 -0.4203 0.8938 0.3185 -0.3156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 0.0069 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.205 -0.499 -0.706</vector3>
                     <vector3 dictRef="g:coupling.g">0.43 -0.178 -0.252</vector3>
                     <vector3 dictRef="g:coupling.ten">0.402 -0.166 -0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9652 0.0202 -0.2607 0.2165 -0.6211 0.7532 0.1467 0.7835 0.6039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0091 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.788 0.656 -1.444</vector3>
                     <vector3 dictRef="g:coupling.g">0.281 0.234 -0.515</vector3>
                     <vector3 dictRef="g:coupling.ten">0.263 0.219 -0.482</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.368 0.3825 0.8475 0.7776 0.3731 -0.506 -0.5098 0.8453 -0.1601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 0.0069 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.248 -0.497 -0.75</vector3>
                     <vector3 dictRef="g:coupling.g">0.445 -0.177 -0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">0.416 -0.166 -0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.8266 0.2995 -0.4765 0.3225 0.4417 0.8372 -0.4612 0.8457 -0.2685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.038 0.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.013 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.013 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9141 0.2091 -0.3474 0.2861 0.2742 0.9181 -0.2872 0.9387 -0.1908</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.433 -0.391 0.825</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.14 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.131 0.275</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">0.8722 0.4654 -0.1509 0.0116 0.2886 0.9574 -0.4891 0.8367 -0.2463</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.191 0.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.068 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.064 0.133</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8895 0.2099 -0.4059 0.2307 0.5604 0.7954 -0.3945 0.8012 -0.45</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.412 -0.386 0.798</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.138 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.129 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.436 0.897 0.0723 -0.464 0.1552 0.8721 0.7711 -0.4138 0.4839</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.24 -0.188 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.067 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.063 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3605 0.6724 -0.6465 -0.1424 0.7246 0.6743 0.9218 -0.1511 0.357</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.423 -0.195 0.619</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.07 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.065 0.206</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">0.5144 0.7468 0.4216 -0.5998 -0.038 0.7992 -0.6128 0.664 -0.4284</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.206 0.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.074 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.069 0.183</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">0.4125 0.8628 -0.2923 0.0834 0.2838 0.9553 0.9071 -0.4184 0.0451</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.274 -0.223 0.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.08 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.074 0.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.006 0.7504 0.661 0.1018 -0.658 0.7461 0.9948 0.0628 -0.0804</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.04 -0.02 0.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.007 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.007 0.02</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">0.0648 0.1816 0.9812 -0.09 0.9804 -0.1755 0.9938 0.0769 -0.0798</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.33 -0.148 0.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.053 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.049 0.159</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">0.2834 0.5489 0.7864 -0.1616 0.8356 -0.5251 0.9453 -0.0218 -0.3255</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.268 -0.142 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.051 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.047 0.137</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23052.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-20T16:09:16.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="106">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="105">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO01</scalar>
                           <formula concise="C 18.0 H 28.0 B 1.0 I 1.0 N 3.0 O 3.0" formalCharge="0">
                              <atomArray count="18.0 28.0 1.0 1.0 3.0 3.0" elementType="C H B I N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">CECILIA</scalar>
                           <scalar dataType="xsd:date">2025-06-20T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">2</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.02</scalar>
                           <scalar dataType="xsd:string">State=2-A</scalar>
                           <scalar dataType="xsd:string">HF=-1415.3333864</scalar>
                           <scalar dataType="xsd:string">S2=0.759927</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.750071</scalar>
                           <scalar dataType="xsd:string">RMSD=7.083e-09</scalar>
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