<?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-JIGEN</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STEFANO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">1a_optimization_1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Apr-2026</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">48</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">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">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloromethane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svp</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="3">
               <atomArray>
                  <atom elementType="C" id="a1" x3="2.71983" y3="0.86393" z3="0.52952"/>
                  <atom elementType="C" id="a2" x3="3.94847" y3="0.19582" z3="0.43518"/>
                  <atom elementType="C" id="a3" x3="2.65045" y3="2.23091" z3="0.24702"/>
                  <atom elementType="C" id="a4" x3="5.09267" y3="0.88898" z3="0.05065"/>
                  <atom elementType="H" id="a5" x3="4.01297" y3="-0.87198" z3="0.66269"/>
                  <atom elementType="C" id="a6" x3="3.8010" y3="2.92234" z3="-0.13601"/>
                  <atom elementType="H" id="a7" x3="1.69474" y3="2.75081" z3="0.32755"/>
                  <atom elementType="C" id="a8" x3="5.02003" y3="2.25414" z3="-0.23613"/>
                  <atom elementType="H" id="a9" x3="6.04636" y3="0.36189" z3="-0.02539"/>
                  <atom elementType="H" id="a10" x3="3.74123" y3="3.99059" z3="-0.35673"/>
                  <atom elementType="H" id="a11" x3="5.91878" y3="2.79746" z3="-0.5374"/>
                  <atom elementType="C" id="a12" x3="1.19228" y3="-1.50261" z3="-0.05194"/>
                  <atom elementType="C" id="a13" x3="1.01202" y3="-2.80124" z3="0.42584"/>
                  <atom elementType="C" id="a14" x3="1.27102" y3="-1.2684" z3="-1.43133"/>
                  <atom elementType="C" id="a15" x3="0.89847" y3="-3.86309" z3="-0.47147"/>
                  <atom elementType="H" id="a16" x3="0.95334" y3="-2.97358" z3="1.50329"/>
                  <atom elementType="C" id="a17" x3="1.15831" y3="-2.33097" z3="-2.3240"/>
                  <atom elementType="H" id="a18" x3="1.41437" y3="-0.25329" z3="-1.81231"/>
                  <atom elementType="C" id="a19" x3="0.96932" y3="-3.62887" z3="-1.84411"/>
                  <atom elementType="H" id="a20" x3="0.75198" y3="-4.87765" z3="-0.09423"/>
                  <atom elementType="H" id="a21" x3="1.21781" y3="-2.14607" z3="-3.39892"/>
                  <atom elementType="H" id="a22" x3="0.87914" y3="-4.46159" z3="-2.54567"/>
                  <atom elementType="N" id="a23" x3="0.00396" y3="0.97266" z3="0.7076"/>
                  <atom elementType="C" id="a24" x3="-1.21848" y3="0.68653" z3="0.44814"/>
                  <atom elementType="C" id="a25" x3="-1.78395" y3="-0.69986" z3="0.48937"/>
                  <atom elementType="C" id="a26" x3="-2.14777" y3="-1.33981" z3="-0.70179"/>
                  <atom elementType="C" id="a27" x3="-1.92654" y3="-1.36755" z3="1.70927"/>
                  <atom elementType="C" id="a28" x3="-2.61549" y3="-2.65086" z3="-0.67299"/>
                  <atom elementType="H" id="a29" x3="-2.04508" y3="-0.81459" z3="-1.65432"/>
                  <atom elementType="C" id="a30" x3="-2.41895" y3="-2.67212" z3="1.73451"/>
                  <atom elementType="H" id="a31" x3="-1.64025" y3="-0.87015" z3="2.63717"/>
                  <atom elementType="C" id="a32" x3="-2.75386" y3="-3.31805" z3="0.54565"/>
                  <atom elementType="H" id="a33" x3="-2.87489" y3="-3.15425" z3="-1.6070"/>
                  <atom elementType="H" id="a34" x3="-2.53174" y3="-3.18818" z3="2.69057"/>
                  <atom elementType="H" id="a35" x3="-3.12578" y3="-4.34504" z3="0.56687"/>
                  <atom elementType="C" id="a36" x3="-2.1420" y3="1.79391" z3="0.07125"/>
                  <atom elementType="C" id="a37" x3="-3.5320" y3="1.60783" z3="0.07187"/>
                  <atom elementType="C" id="a38" x3="-1.62202" y3="3.05012" z3="-0.27811"/>
                  <atom elementType="C" id="a39" x3="-4.38384" y3="2.65863" z3="-0.26469"/>
                  <atom elementType="H" id="a40" x3="-3.95426" y3="0.63985" z3="0.34817"/>
                  <atom elementType="C" id="a41" x3="-2.47297" y3="4.09459" z3="-0.62088"/>
                  <atom elementType="H" id="a42" x3="-0.54024" y3="3.19215" z3="-0.2842"/>
                  <atom elementType="C" id="a43" x3="-3.85691" y3="3.90137" z3="-0.61318"/>
                  <atom elementType="H" id="a44" x3="-5.4649" y3="2.5039" z3="-0.25343"/>
                  <atom elementType="H" id="a45" x3="-2.05721" y3="5.06597" z3="-0.89768"/>
                  <atom elementType="H" id="a46" x3="-4.52501" y3="4.72332" z3="-0.88101"/>
                  <atom elementType="P" id="a47" x3="1.27008" y3="-0.08271" z3="1.09766"/>
                  <atom elementType="S" id="a48" x3="1.38285" y3="-0.56141" z3="3.00041"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H20NPS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.31296099999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;24;25;26;27;28;30;32;36;37;38;39;41;43;23;47;48;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7198,.8639,.5295;3.9485,.1958,.4352;2.6505,2.2309,.247;5.0927,.889,.0507;4.013,-.872,.6627;3.801,2.9223,-.136;1.6947,2.7508,.3276;5.02,2.2541,-.2361;6.0464,.3619,-.0254;3.7412,3.9906,-.3567;5.9188,2.7975,-.5374;1.1923,-1.5026,-.0519;1.012,-2.8012,.4258;1.271,-1.2684,-1.4313;.8985,-3.8631,-.4715;.9533,-2.9736,1.5033;1.1583,-2.331,-2.324;1.4144,-.2533,-1.8123;.9693,-3.6289,-1.8441;.752,-4.8777,-.0942;1.2178,-2.1461,-3.3989;.8791,-4.4616,-2.5457;.004,.9727,.7076;-1.2185,.6865,.4481;-1.7839,-.6999,.4894;-2.1478,-1.3398,-.7018;-1.9265,-1.3676,1.7093;-2.6155,-2.6509,-.673;-2.0451,-.8146,-1.6543;-2.419,-2.6721,1.7345;-1.6402,-.8701,2.6372;-2.7539,-3.318,.5456;-2.8749,-3.1543,-1.607;-2.5317,-3.1882,2.6906;-3.1258,-4.345,.5669;-2.142,1.7939,.0712;-3.532,1.6078,.0719;-1.622,3.0501,-.2781;-4.3838,2.6586,-.2647;-3.9543,.6399,.3482;-2.473,4.0946,-.6209;-.5402,3.1921,-.2842;-3.8569,3.9014,-.6132;-5.4649,2.5039,-.2534;-2.0572,5.066,-.8977;-4.525,4.7233,-.881;1.2701,-.0827,1.0977;1.3828,-.5614,3.0004;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-154246.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=30-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3</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=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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">1a_optimization_1</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="48">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 32</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 31.9720718</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">-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 /opt/share/sw/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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 27 27 28 28 30 30 32 36 36 37 37 38 38 39 39 41 41 43 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 47 4 5 6 7 8 9 8 10 11 13 14 47 15 16 17 18 19 20 19 21 22 24 47 25 36 26 27 28 29 30 31 32 33 32 34 35 37 38 39 40 41 42 43 44 43 45 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4017 1.3976 1.8223 1.392 1.0937 1.3959 1.0909 1.3968 1.0923 1.3938 1.0925 1.0926 1.3954 1.4013 1.8286 1.3948 1.0927 1.3923 1.0937 1.3943 1.0923 1.3966 1.0923 1.0926 1.282 1.6938 1.4978 1.4904 1.4003 1.398 1.3923 1.0926 1.3946 1.091 1.3962 1.0923 1.3938 1.0923 1.0925 1.4024 1.4037 1.3939 1.0916 1.3902 1.0911 1.3941 1.0921 1.3974 1.0923 1.0926 1.9653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 24 23 23 25 24 24 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 24 24 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">3 47 47 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 47 47 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 47 25 36 36 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 12 23 48 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">119.7426 118.0807 122.1157 120.1158 120.2022 119.682 119.9356 119.6493 120.4151 120.043 119.7773 120.1797 120.2082 119.6499 120.1419 119.9527 119.9894 120.0579 119.9883 120.8558 119.1214 119.9152 119.4273 120.6557 119.933 120.3564 119.7094 120.0861 119.7249 120.1888 119.9911 119.8229 120.186 120.0835 119.9946 119.9217 128.3385 124.1244 118.438 117.4361 119.8469 120.3051 119.8368 120.0028 119.8354 120.151 119.906 119.8439 120.2457 120.088 119.7402 120.1717 120.1915 119.6201 120.1859 119.9475 119.9943 120.0581 121.0292 119.8896 119.078 120.3689 120.0775 119.5497 120.4635 119.0222 120.5127 120.0903 119.7102 120.1995 120.0655 119.8456 120.0888 119.9321 120.052 120.0159 103.9585 101.491 112.5035 107.8928 114.9597 114.6842</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">3 3 47 47 2 2 47 47 2 2 2 3 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 47 47 13 13 47 47 13 13 13 14 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 47 47 24 24 24 23 23 36 36 23 23 25 25 24 24 27 27 24 24 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 24 24 38 38 24 24 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 2 2 2 3 3 3 3 47 47 47 47 47 47 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 47 47 47 47 47 47 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 47 47 47 25 25 25 25 36 36 36 36 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">4 5 4 5 6 7 6 7 12 23 48 12 23 48 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 23 48 1 23 48 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 36 1 12 48 26 27 26 27 37 38 37 38 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-0.5417 179.4853 -177.7643 2.2628 0.4318 -179.5828 177.5385 -2.4761 -55.1993 -167.1365 69.8046 127.648 15.7108 -107.3481 0.3013 -179.7264 -179.7256 0.2467 -0.0831 179.9375 179.9316 -0.0478 0.0494 179.9699 -179.9227 -0.0022 -0.1589 179.9207 179.8203 -0.1001 -0.5733 179.9109 177.272 -2.2438 0.5228 -179.869 -177.3598 2.2484 133.1009 -119.6842 9.6855 -49.0354 58.1795 -172.4508 0.2135 -179.6672 179.7233 -0.1575 -0.1115 179.8694 -179.7223 0.2586 0.1981 -179.9358 -179.9217 -0.0556 -0.2486 179.8852 179.7706 -0.0957 2.1832 -177.3662 153.499 44.5761 -84.9485 -109.7571 69.0255 69.7964 -111.4209 -165.3943 13.9507 15.026 -165.629 177.0234 -1.7814 -1.765 179.4302 -178.2047 1.0311 0.5781 179.8139 1.586 -178.5043 -179.613 0.2967 0.7894 -179.7876 -178.4433 0.9797 -0.2181 179.6915 179.8726 -0.2178 -0.9731 179.1174 179.6073 -0.3023 179.0861 -0.1881 -0.2642 -179.5384 -179.4643 1.0123 -0.1065 -179.6299 0.4188 -179.5429 179.6968 -0.2649 0.3225 -179.5821 179.8389 -0.0657 -0.2014 179.7379 179.7601 -0.3005 -0.1684 179.8922 179.736 -0.2034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</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.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 21 out of a maximum of 264</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="138">0.00093 0.00364 0.00847 0.01373 0.01520 0.01585 0.01613 0.01693 0.01866 0.01980 0.02065 0.02076 0.02111 0.02127 0.02129 0.02133 0.02139 0.02142 0.02145 0.02146 0.02148 0.02149 0.02152 0.02153 0.02155 0.02156 0.02157 0.02158 0.02161 0.02162 0.02165 0.02167 0.02168 0.02169 0.02171 0.02172 0.02184 0.02187 0.02196 0.02263 0.02301 0.02776 0.05323 0.07840 0.09754 0.12483 0.15514 0.15897 0.15943 0.15990 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16005 0.16011 0.16025 0.16045 0.16057 0.16096 0.16125 0.16704 0.19393 0.20800 0.21898 0.21987 0.21993 0.21998 0.22002 0.22023 0.22041 0.22074 0.22645 0.23166 0.23408 0.23539 0.23636 0.23978 0.24368 0.24911 0.24964 0.27236 0.28736 0.30913 0.33677 0.34395 0.34470 0.34516 0.34517 0.34519 0.34526 0.34530 0.34531 0.34547 0.34549 0.34550 0.34552 0.34552 0.34556 0.34568 0.34579 0.34689 0.34752 0.34969 0.35678 0.38259 0.40612 0.41835 0.41983 0.42074 0.42103 0.42126 0.42216 0.42292 0.43855 0.45109 0.45580 0.45650 0.45806 0.45934 0.46085 0.46258 0.46341 0.46424 0.46554 0.46587 0.46647 0.46761 0.46910 0.47130 0.47346 0.50800 0.58282</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.62417164e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.1911 118.5745 121.1752 119.7843 120.357 119.8585 119.6739 120.0189 120.3071 120.0393 119.7656 120.1951 120.1403 119.6604 120.1992 120.1663 119.8803 119.9533 119.9242 118.9938 120.8718 119.9339 119.7535 120.3124 119.8768 120.5481 119.5751 120.0417 119.7187 120.2395 120.0721 119.6968 120.231 120.1504 119.9462 119.9032 122.6731 117.0503 117.5364 125.3356 121.1509 120.3553 118.4356 120.5937 119.7659 119.6137 120.6766 119.3265 119.9969 120.3782 119.4924 120.125 120.3573 119.5639 120.0788 119.5448 120.2292 120.2238 122.2839 120.3669 117.3043 120.932 119.9671 119.0889 121.2112 119.7705 119.0179 120.832 119.2142 119.9507 120.5624 119.3468 120.0907 119.1185 120.4163 120.4605 107.5925 103.971 115.1666 108.6419 114.7083 106.0527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 3 47 47 2 2 47 47 2 2 2 3 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 47 47 13 13 47 47 13 13 13 14 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 47 47 24 24 24 23 23 36 36 23 23 25 25 24 24 27 27 24 24 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 24 24 38 38 24 24 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 2 3 3 3 3 47 47 47 47 47 47 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 47 47 47 47 47 47 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 47 47 47 25 25 25 25 36 36 36 36 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">4 5 4 5 6 7 6 7 12 23 48 12 23 48 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 23 48 1 23 48 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 36 1 12 48 26 27 26 27 37 38 37 38 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-0.7666 179.4359 -178.0014 2.201 0.8054 -179.3152 177.9671 -2.1535 -55.9459 -171.0613 73.3613 126.8476 11.7322 -103.8452 0.2814 -179.7551 -179.92 0.0435 -0.3609 179.7792 179.76 -0.0999 0.1616 -179.9645 -179.8017 0.0722 -0.1218 -179.9956 179.7373 -0.1365 -0.2564 179.6288 174.5218 -5.5929 0.0377 179.9585 -174.6408 5.28 156.1635 -91.8576 26.5972 -29.1093 82.8696 -158.6755 0.1957 -179.9272 -179.6889 0.1882 0.2417 -179.869 -179.6799 0.2095 0.0839 179.906 -179.7925 0.0296 -0.3035 179.8743 179.8078 -0.0144 81.2647 -101.7692 140.2306 25.8601 -97.9272 -140.1115 37.0722 43.1866 -139.6298 -166.1832 11.3148 10.5043 -171.9977 178.4207 0.306 1.1843 -176.9304 -178.6036 1.495 -1.3445 178.7541 -0.2773 -179.5141 177.8402 -1.3966 0.5976 -179.4517 -179.5016 0.4491 -0.496 -179.9587 178.736 -0.7268 0.3368 179.7995 -179.6137 -0.1509 179.6782 0.9472 2.1075 -176.6234 -179.6724 0.5372 -2.0528 178.1568 -0.6954 179.9494 178.0465 -1.3087 0.5763 -179.5172 -179.6317 0.2747 -0.8513 179.9329 178.4992 -0.7167 0.9098 -179.8747 -178.9959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0439151966</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="2.71983" y3="0.86393" z3="0.52952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="3.94847" y3="0.19582" z3="0.43518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.65045" y3="2.23091" z3="0.24702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="5.09267" y3="0.88898" z3="0.05065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="4.01297" y3="-0.87198" z3="0.66269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.8010" y3="2.92234" z3="-0.13601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.69474" y3="2.75081" z3="0.32755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.02003" y3="2.25414" z3="-0.23613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="6.04636" y3="0.36189" z3="-0.02539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="3.74123" y3="3.99059" z3="-0.35673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="5.91878" y3="2.79746" z3="-0.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.19228" y3="-1.50261" z3="-0.05194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.01202" y3="-2.80124" z3="0.42584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.27102" y3="-1.2684" z3="-1.43133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.89847" y3="-3.86309" z3="-0.47147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="0.95334" y3="-2.97358" z3="1.50329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="1.15831" y3="-2.33097" z3="-2.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.41437" y3="-0.25329" z3="-1.81231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="0.96932" y3="-3.62887" z3="-1.84411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="0.75198" y3="-4.87765" z3="-0.09423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="1.21781" y3="-2.14607" z3="-3.39892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.87914" y3="-4.46159" z3="-2.54567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a23" x3="0.00396" y3="0.97266" z3="0.7076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-1.21848" y3="0.68653" z3="0.44814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-1.78395" y3="-0.69986" z3="0.48937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-2.14777" y3="-1.33981" z3="-0.70179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-1.92654" y3="-1.36755" z3="1.70927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-2.61549" y3="-2.65086" z3="-0.67299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.04508" y3="-0.81459" z3="-1.65432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-2.41895" y3="-2.67212" z3="1.73451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-1.64025" y3="-0.87015" z3="2.63717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="-2.75386" y3="-3.31805" z3="0.54565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.87489" y3="-3.15425" z3="-1.6070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-2.53174" y3="-3.18818" z3="2.69057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.12578" y3="-4.34504" z3="0.56687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a36" x3="-2.1420" y3="1.79391" z3="0.07125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.5320" y3="1.60783" z3="0.07187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a38" x3="-1.62202" y3="3.05012" z3="-0.27811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.38384" y3="2.65863" z3="-0.26469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-3.95426" y3="0.63985" z3="0.34817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-2.47297" y3="4.09459" z3="-0.62088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-0.54024" y3="3.19215" z3="-0.2842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-3.85691" y3="3.90137" z3="-0.61318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.4649" y3="2.5039" z3="-0.25343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="3">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a4" x3="4.967921" y3="1.328569" z3="0.22435">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a23" x3="-0.006848" y3="0.438981" z3="1.33704">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-3.504914" y3="1.895834" z3="-1.695954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-3.811522" y3="0.402606" z3="-0.190439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-1.277475" y3="2.795962" z3="-1.895998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="0.200903" y3="1.99908" z3="-0.565652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.608797" y3="2.769671" z3="-2.320205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-4.554428" y3="1.881577" z3="-2.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-0.567649" y3="3.484165" z3="-2.361429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-2.948322" y3="3.431744" z3="-3.119762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a47" x3="1.37702" y3="-0.458429" z3="0.923384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a48" x3="1.613303" y3="-1.784748" z3="2.355906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H20NPS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.31296099999986</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;24;25;26;27;28;30;32;36;37;38;39;41;43;23;47;48;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6853,.7863,.8036;3.931,.4022,.289;2.4875,2.0915,1.2661;4.9679,1.3286,.2243;4.0913,-.6201,-.0649;3.5313,3.0141,1.1972;1.5192,2.3846,1.6768;4.7678,2.6347,.6767;5.9373,1.03,-.1804;3.3755,4.0341,1.5551;5.5832,3.3598,.6243;1.1375,-1.1646,-.7335;.5844,-2.4452,-.8519;1.3949,-.4054,-1.8827;.2861,-2.9599,-2.1117;.3905,-3.0372,.0458;1.0987,-.9274,-3.14;1.8255,.595,-1.8022;.5421,-2.2016,-3.2546;-.1464,-3.9589,-2.1999;1.3025,-.334,-4.0338;.309,-2.6074,-4.2418;-.0068,.439,1.337;-1.2587,.1741,.8017;-2.0276,-.9242,1.4088;-2.7803,-1.8117,.6158;-1.9772,-1.1448,2.7983;-3.4771,-2.8667,1.1994;-2.7936,-1.691,-.4691;-2.6783,-2.1985,3.3755;-1.3815,-.4779,3.4242;-3.4343,-3.0625,2.5806;-4.049,-3.5493,.5662;-2.6335,-2.3476,4.4569;-3.9814,-3.8913,3.0359;-1.7284,1.0371,-.2565;-3.0822,1.0493,-.6794;-.8429,1.9532,-.8813;-3.5049,1.8958,-1.696;-3.8115,.4026,-.1904;-1.2775,2.796,-1.896;.2009,1.9991,-.5657;-2.6088,2.7697,-2.3202;-4.5544,1.8816,-2.0001;-.5676,3.4842,-2.3614;-2.9483,3.4317,-3.1198;1.377,-.4584,.9234;1.6133,-1.7847,2.3559;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.401457 0.000000 1.398762 2.427392 0.000000 2.416594 1.392021 2.796387 0.000000 2.170062 1.093597 3.420024 2.156262 0.000000 2.415299 2.794092 1.394785 2.418973 3.887683 0.000000 2.162646 3.416594 1.091921 3.888296 4.321808 2.162136 0.000000 2.787344 2.415537 2.417042 1.396648 3.406066 1.394205 3.408253 0.000000 3.406324 2.154024 3.888478 1.092093 2.478651 3.409332 4.980383 2.162764 0.000000 3.404311 3.886227 2.155417 3.409788 4.979815 1.092137 2.486269 2.160647 4.312732 0.000000 3.879818 3.404422 3.406480 2.159724 4.305858 2.158309 4.309922 1.092476 2.490174 2.489027 0.000000 2.926497 3.362089 4.052540 4.669650 3.077118 5.188392 4.307247 5.440807 5.306608 6.105151 6.486786 0.000000 4.194873 4.539645 5.356228 5.883440 4.030976 6.533513 5.531309 6.755925 6.417241 7.454200 7.801623 1.399947 0.000000 3.209591 3.435117 4.164534 4.495894 3.259045 5.073770 4.524377 5.212435 5.058810 5.954038 6.164751 1.401164 2.424906 0.000000 5.318744 5.509215 6.463147 6.765164 4.913611 7.561001 6.666141 7.691564 7.182239 8.479731 8.688134 2.418137 1.393204 2.794147 0.000000 4.523259 4.942013 5.673652 6.328122 4.421649 6.914399 5.773271 7.192317 6.881890 7.822533 8.259616 2.161500 1.092679 3.413852 2.161399 0.000000 4.583220 4.641907 5.518710 5.601716 4.301941 6.345403 5.860715 6.381075 6.000199 7.200275 7.256782 2.418485 2.793538 1.393195 2.418470 3.886197 0.000000 2.750567 2.973693 3.477336 3.810449 3.102981 4.213995 3.924261 4.354550 4.441372 5.049831 5.258521 2.170631 3.418521 1.092156 3.886273 4.320588 2.153089 0.000000 5.476291 5.551646 6.530858 6.644784 5.027159 7.480471 6.804942 7.530045 7.000114 8.369312 8.449141 2.790307 2.415406 2.415711 1.395281 3.407923 1.395216 3.402631 0.000000 6.289318 6.468162 7.453643 7.745289 5.802000 8.584123 7.618562 8.711962 8.122630 9.507391 9.714245 3.406806 2.154585 3.886240 1.092093 2.486099 3.409377 4.978365 2.162006 0.000000 5.154379 5.112464 5.947807 5.859319 4.859214 6.598551 6.328444 6.558260 6.179843 7.390089 7.325767 3.407229 3.885560 2.154286 3.409267 4.978212 1.092024 2.473246 2.161801 4.313009 0.000000 6.528361 6.534782 7.560558 7.559325 5.975069 8.459706 7.836745 8.458822 7.835956 9.333610 9.332903 3.882787 3.404941 3.404852 2.159203 4.309862 2.158686 4.301965 1.092480 2.490630 2.489681 0.000000 2.766379 4.075061 2.992924 5.174724 4.458927 4.378255 2.495946 5.296620 6.163168 4.940924 6.347299 2.857986 3.668706 3.611721 4.850984 3.729487 4.809682 3.638191 5.325152 5.645361 5.581924 6.364229 0.000000 3.991242 5.219924 4.233921 6.359013 5.477652 5.582639 3.656339 6.510651 7.312959 6.078065 7.549316 3.144955 3.604475 3.818797 4.549341 3.688358 4.723071 4.058261 5.033932 5.227639 5.495426 5.969180 1.387068 0.000000 5.050103 6.206255 5.431477 7.444137 6.301212 6.815876 4.857971 7.705764 8.353663 7.334833 8.768861 3.829464 3.774441 4.776621 4.678774 3.488475 5.519498 5.240656 5.475583 5.076446 6.407752 6.342044 2.438622 1.471777 0.000000 6.054545 7.074505 6.588439 8.369537 7.007275 7.966328 6.100864 8.760560 9.203524 8.541057 9.833259 4.193811 3.725076 5.064763 4.261458 3.446757 5.471212 5.731670 5.115650 4.413089 6.361690 5.811420 3.643876 2.508669 1.408206 0.000000 5.426522 6.602750 5.723189 7.808820 6.730541 7.085439 5.093069 8.017509 8.731647 7.551042 9.065214 4.709075 4.645075 5.816311 5.703101 4.094303 6.691190 6.217072 6.640898 6.021022 7.621792 7.545133 2.919935 2.498501 1.407869 2.419343 0.000000 7.174697 8.148227 7.756576 9.479947 7.995410 9.148828 7.264091 9.925541 10.281952 9.731678 11.008612 5.284651 4.569588 6.268421 5.013351 4.039549 6.597643 7.007870 6.036073 4.882789 7.526289 6.633867 4.794689 3.784971 2.432712 1.392494 2.787689 0.000000 6.146161 7.083485 6.723731 8.357037 6.979421 8.057233 6.310004 8.786313 9.149612 8.656349 9.842648 3.974969 3.482252 4.603713 3.713848 3.495084 4.781889 5.323449 4.375653 3.891820 5.596979 4.969787 3.945279 2.729411 2.168240 1.091690 3.411914 2.152490 0.000000 6.655205 7.744152 7.038384 8.990782 7.755946 8.394926 6.442771 9.278290 9.863835 8.877368 10.330361 5.701990 5.345688 6.888699 6.283018 4.605123 7.637593 7.409175 7.370808 6.371334 8.615134 8.192311 4.271790 3.777476 2.432145 2.788565 1.391022 2.412500 3.879705 0.000000 5.000502 6.231112 5.121374 7.336067 6.492005 6.425659 4.434120 7.419608 8.296505 6.817692 8.430611 4.909561 5.101019 5.989760 6.291906 4.593902 7.031560 6.225061 7.160906 6.728560 7.927621 8.133930 2.662098 2.705216 2.163071 3.409293 1.091533 3.879181 4.315583 2.155131 0.000000 7.444531 8.455936 7.959879 9.768891 8.342612 9.346583 7.417908 10.166475 10.592386 9.888751 11.242310 5.957088 5.321019 7.092430 5.989158 4.588554 7.604780 7.762229 7.113580 5.870887 8.580967 7.795205 5.055151 4.286491 2.815056 2.419287 2.418297 1.395760 3.404806 1.396381 3.406766 0.000000 8.012724 8.908959 8.662176 10.257397 8.674226 10.046686 8.212716 10.769785 11.011436 10.658703 11.854010 5.854476 4.969685 6.746549 5.129433 4.499044 6.863539 7.569238 6.123086 4.800937 7.754710 6.557097 5.730531 4.658826 3.418588 2.151978 3.880216 1.092645 2.469981 3.405238 4.971655 2.161677 0.000000 7.173418 8.247732 7.490754 9.445129 8.285780 8.796473 6.882411 9.689775 10.313644 9.233353 10.713453 6.523831 6.208692 7.758267 7.214282 5.392394 8.582523 8.229086 8.341073 7.286642 9.572839 9.186605 4.939430 4.648675 3.418264 3.881137 2.151372 3.404845 4.972219 1.092582 2.475826 2.161692 4.311112 0.000000 8.444421 9.411947 8.987371 10.735094 9.245764 10.368507 8.455234 11.167022 11.530128 10.914634 12.242414 6.917081 6.168646 8.077622 6.751023 5.364976 8.528392 8.789415 7.930127 6.490367 9.515992 8.545188 6.118384 5.378915 3.907506 3.409428 3.408316 2.162625 4.305483 2.163126 4.308361 1.092450 2.494180 2.493892 0.000000 4.546089 5.720880 4.604735 6.719846 6.054053 5.803934 4.012487 6.754493 7.666019 6.189776 7.722063 3.645251 4.222492 3.805237 4.845177 4.602230 4.490630 3.900576 4.963134 5.589145 5.033276 5.771958 2.420874 1.443901 2.590201 3.159593 3.762222 4.518486 2.936400 4.956074 3.995393 5.269361 5.205408 5.872942 6.340721 0.000000 5.960942 7.109255 5.991085 8.105543 7.390846 7.149863 5.339264 8.122521 9.033333 7.456812 9.062467 4.765547 5.068106 4.858880 5.428758 5.411605 5.238508 5.055002 5.507831 6.001090 5.691339 6.128855 3.727813 2.506929 3.060634 3.155059 4.257916 4.361267 2.763533 5.210949 4.697315 5.259199 4.861378 6.174327 6.246736 1.418450 0.000000 4.080254 5.154111 3.965084 5.947945 5.624491 4.957706 3.508466 5.862716 6.878531 5.297228 6.748346 3.696549 4.624294 3.401984 5.189171 5.223522 4.143572 3.132577 4.981310 6.097242 4.446596 5.780909 2.812989 2.484025 3.863614 4.491064 4.942071 5.873642 4.154007 6.223020 4.973742 6.622557 6.530805 7.085195 7.704103 1.419090 2.423329 0.000000 6.767373 7.839845 6.687384 8.706221 8.166586 7.689526 6.070904 8.637890 9.602166 7.904512 9.493216 5.643083 6.023247 5.416503 6.174399 6.522479 5.590062 5.487887 5.966313 6.768394 5.792119 6.427008 4.853652 3.774606 4.446827 4.428919 5.637185 5.573596 3.857027 6.570144 6.029909 6.548251 5.921336 7.524890 7.490548 2.442479 1.388742 2.784490 0.000000 6.583609 7.757307 6.682180 8.837877 7.969729 7.915940 5.985927 8.907225 9.768973 8.239403 9.882824 5.219547 5.279355 5.533818 5.638127 5.435519 5.880375 5.866075 5.926646 6.040988 6.439488 6.515550 4.100007 2.748316 2.738650 2.572317 3.832997 3.568119 2.344607 4.556984 4.443666 4.452900 4.030642 5.527147 5.373613 2.178639 1.090498 3.419728 2.142501 0.000000 5.199028 6.134506 4.966912 6.756781 6.621669 5.721846 4.555807 6.571924 7.623294 5.923929 7.330694 4.782202 5.659200 4.170184 5.968385 6.370139 4.588773 3.805463 5.489311 6.855601 4.585083 6.100485 4.197903 3.761862 5.032268 5.458784 6.168944 6.817991 4.946481 7.395661 6.247708 7.682064 7.348824 8.285807 8.738092 2.446430 2.790702 1.388775 2.410754 3.880526 0.000000 3.085089 4.146548 2.931280 4.878335 4.716597 3.902473 2.629664 4.775348 5.830404 4.326294 5.677764 3.303666 4.469967 2.990280 5.195113 5.076824 3.999675 2.477844 4.999275 6.187745 4.322595 5.894506 2.469272 2.707474 4.172543 4.980512 5.093571 6.349692 4.753238 6.437557 4.955668 6.980956 7.080001 7.221750 8.072139 2.177868 3.419648 1.091429 3.875734 4.334635 2.142531 0.000000 6.459031 7.428413 6.268476 8.121465 7.840196 7.080421 5.758863 7.963285 8.980015 7.240733 8.725117 5.659568 6.288669 5.128542 6.422798 6.950798 5.299578 4.965950 5.959451 7.165967 5.278938 6.412406 5.057440 4.278489 5.280875 5.444145 6.474667 6.701460 4.833060 7.558364 6.712044 7.662525 7.094652 8.492144 8.656809 2.834790 2.424039 2.419815 1.398680 3.403740 1.397520 3.400982 0.000000 7.840516 8.912364 7.765362 9.794339 9.206107 8.768344 7.117670 9.728117 10.682339 8.952995 10.575665 6.578849 6.815198 6.374815 6.847156 7.268577 6.414606 6.511385 6.649886 7.319945 6.583923 6.987792 5.822198 4.650460 5.086988 4.861172 6.231032 5.826046 4.267068 7.004585 6.712514 6.832416 6.027864 7.954174 7.682156 3.426371 2.145738 3.877166 1.092786 2.452364 3.403728 4.968358 2.162560 0.000000 5.279892 6.063073 4.942922 6.478841 6.620061 5.448483 4.676662 6.198305 7.286560 5.584775 6.838372 5.212353 6.226020 4.382866 6.505199 7.017212 4.779586 3.793052 5.861527 7.456679 4.568648 6.435164 4.823516 4.630217 5.981594 6.465759 7.073698 7.840743 5.942917 8.346257 7.059333 8.689128 8.376120 9.206904 9.756141 3.430210 3.883402 2.147165 3.404876 4.973119 1.092749 2.453765 2.162981 4.311991 0.000000 7.357205 8.253626 7.111980 8.847221 8.677924 7.797163 6.637923 8.636382 9.662409 7.887169 9.317217 6.596544 7.222319 5.925998 7.234039 7.938253 5.948147 5.707248 6.628432 7.957267 5.751999 6.952727 6.121436 5.370681 6.350548 6.440234 7.543974 7.655348 5.769972 8.600076 7.782293 8.654844 7.970688 9.534466 9.622176 3.926977 3.413092 3.410224 2.167036 4.301363 2.166459 4.300420 1.092204 2.497252 2.499084 0.000000 1.809786 2.768696 2.802269 4.071435 2.893133 4.095641 2.944638 4.596239 4.922367 4.957406 5.688630 1.816952 2.779755 2.806638 4.081560 2.897167 4.099820 2.956253 4.603402 4.932376 4.959320 5.695400 1.700455 2.713321 3.470447 4.382819 3.903501 5.425722 4.566452 5.048372 3.723467 5.716352 6.254766 5.669141 6.705222 3.643070 4.972650 3.741778 6.019698 5.376146 5.058292 3.104808 6.068627 7.014585 5.487784 7.084423 0.000000 3.188930 3.798195 4.120329 5.048736 3.654742 5.296244 4.225376 5.683453 5.749121 6.132360 6.724966 3.186756 3.432883 4.462737 4.806427 2.898367 5.586144 4.795595 5.727037 5.345859 6.559713 6.775498 2.933930 3.808082 3.859254 4.725699 3.673827 5.331096 5.235498 4.430377 3.437760 5.211677 6.194989 4.771420 6.016703 5.094497 6.268429 5.521300 7.494024 6.379429 6.886087 4.984750 7.773987 8.393898 7.400759 8.831939 1.966487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2049190 0.1406763 0.1216758</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   525   525   525   525   525 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   521   519   519   519   521 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">2.0369</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="48">C C C C H C H C H H H C C C C H C H C H H H N C C C C C H C H C H H H C C C C H C H C H H H P S</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="48">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 33</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-0.01198 0.00156 0.00799 -0.00108 -0.00003 0.00045 0.00080 0.00163 0.00003 -0.00000 -0.00010 0.01985 -0.00019 -0.00050 0.00178 0.00015 0.00134 0.00030 -0.00073 0.00012 0.00002 0.00008 0.23227 0.07106 0.02008 0.04133 0.03078 0.00461 -0.00017 0.00271 0.00078 0.00311 0.00071 0.00032 -0.00018 -0.00144 0.03196 0.03175 -0.02278 -0.00232 -0.02623 -0.00249 0.03460 0.00129 0.00147 -0.00281 -0.06399 0.06067</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-6.73567 0.87574 4.49219 -0.60841 -0.06913 0.25072 1.79734 0.91441 0.06901 -0.00268 -0.23427 11.15536 -0.10618 -0.28137 1.00086 0.34502 0.75556 0.67698 -0.40909 0.27840 0.04070 0.18181 37.52301 39.94522 11.28485 23.23087 17.29952 2.58895 -0.37987 1.52225 1.75016 1.74828 1.58457 0.71859 -0.41005 -0.81062 17.96305 17.84430 -12.80730 -5.18599 -14.74529 -5.56494 19.44778 2.87201 3.28984 -6.27913 -57.94181 10.41914</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-2.40346 0.31249 1.60293 -0.21710 -0.02467 0.08946 0.64134 0.32629 0.02463 -0.00096 -0.08359 3.98051 -0.03789 -0.10040 0.35713 0.12311 0.26960 0.24156 -0.14597 0.09934 0.01452 0.06487 13.38914 14.25345 4.02672 8.28935 6.17290 0.92380 -0.13555 0.54318 0.62450 0.62383 0.56541 0.25641 -0.14631 -0.28925 6.40966 6.36729 -4.56996 -1.85049 -5.26149 -1.98571 6.93945 1.02481 1.17390 -2.24055 -20.67508 3.71781</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-2.24678 0.29212 1.49843 -0.20294 -0.02306 0.08363 0.59953 0.30502 0.02302 -0.00089 -0.07814 3.72103 -0.03542 -0.09385 0.33385 0.11509 0.25203 0.22582 -0.13646 0.09286 0.01358 0.06065 12.51633 13.32429 3.76422 7.74898 5.77050 0.86358 -0.12671 0.50777 0.58379 0.58316 0.52856 0.23970 -0.13678 -0.27039 5.99183 5.95222 -4.27205 -1.72986 -4.91850 -1.85626 6.48708 0.95800 1.09737 -2.09449 -19.32731 3.47545</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="48">0.008713 -0.001636 0.014583 0.003950 0.002562 0.006215 0.008003 -0.002390 0.001614 0.001418 0.001498 -0.011220 -0.008769 -0.005796 -0.000102 -0.002957 -0.000260 -0.000891 -0.005001 -0.001117 -0.001031 -0.000814 -0.759370 -0.268432 -0.034942 0.015038 -0.002508 -0.014765 -0.005653 -0.011747 -0.001241 0.015449 -0.001447 -0.001046 -0.000419 0.053327 -0.075287 -0.082725 0.040284 0.002407 0.045505 0.004645 -0.097868 -0.000219 0.002976 -0.002913 -0.061260 1.359919</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">-0.005273 -0.006835 -0.011206 0.000298 -0.001484 -0.000087 0.002583 -0.004841 -0.000812 0.000157 -0.000816 0.016034 0.010218 0.001839 0.002440 0.005483 0.000113 -0.003470 0.003318 0.002225 -0.000375 0.000817 0.691770 -0.298892 0.073252 -0.004492 0.015576 0.015728 -0.001119 0.011587 -0.003258 -0.003004 0.001935 0.002179 0.003084 0.055513 -0.071233 -0.054133 0.035470 0.003371 0.031557 0.004562 -0.073818 0.003348 0.000671 0.003091 0.034294 -0.544391</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.003440 0.008472 -0.003377 -0.004249 -0.001079 -0.006128 -0.010586 0.007231 -0.000802 -0.001575 -0.000683 -0.004814 -0.001449 0.003956 -0.002338 -0.002527 0.000148 0.004361 0.001683 -0.001109 0.001406 -0.000003 0.067600 0.567324 -0.038310 -0.010545 -0.013068 -0.000963 0.006773 0.000160 0.004499 -0.012445 -0.000488 -0.001133 -0.002665 -0.108841 0.146520 0.136857 -0.075754 -0.005778 -0.077062 -0.009207 0.171686 -0.003130 -0.003647 -0.000178 0.026966 -0.815528</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="48">-0.005794 -0.000547 0.005826 -0.000052 -0.001946 0.003362 0.012183 0.001046 0.000037 0.002244 0.001298 -0.007877 0.001274 -0.003189 -0.000637 -0.001142 -0.001639 -0.003033 -0.000321 -0.000570 -0.000809 -0.000462 0.162267 -0.019131 0.059446 0.015878 -0.013675 0.010975 0.003372 0.012768 0.004637 -0.006772 0.002026 0.002421 0.001873 -0.055603 -0.000408 -0.003403 -0.004878 0.007912 -0.004757 -0.001301 -0.009670 -0.002727 -0.004377 -0.014199 -0.031789 -0.797036</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">0.001499 -0.001284 0.005553 -0.002354 -0.001650 -0.001688 -0.003277 -0.000155 -0.000666 -0.000797 -0.000731 -0.001081 -0.000489 -0.002446 0.000634 0.001317 -0.001010 -0.006007 -0.000540 0.000030 -0.001052 -0.000269 -0.233765 -0.221226 0.012830 0.018491 0.008091 0.002561 0.006437 0.000795 0.000449 -0.002161 0.001079 -0.000473 0.000132 0.016593 0.017117 -0.004732 0.004943 -0.000540 0.006412 0.002802 -0.008089 0.001074 0.001764 0.004335 0.053694 0.181067</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">-0.001526 0.001637 -0.000424 -0.001598 0.000278 -0.001723 -0.002217 0.003447 -0.000192 -0.000753 -0.000261 0.025740 0.001127 0.005772 0.002754 0.001000 0.003836 0.004128 0.001892 0.000581 0.001809 0.001024 -0.498829 0.171872 0.005743 0.019291 -0.017788 0.001930 0.005756 -0.002089 -0.007708 0.001092 0.001689 -0.001589 -0.000004 -0.031989 0.066586 0.078864 -0.035092 -0.001782 -0.037871 -0.007305 0.078213 -0.002318 -0.001662 -0.001835 -0.030419 -0.138008</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">0.3074 0.9236 0.2291 -0.2005 -0.1725 0.9644 0.9302 -0.3424 0.1322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0035 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.017 -0.467 1.484</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.167 0.53</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.339 -0.156 0.495</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0771 0.9922 -0.0983 0.9889 -0.0635 0.134 -0.1267 0.1075 0.9861</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0018 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.945 -0.238 1.183</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.085 0.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.079 0.395</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">-0.2407 0.9527 0.1855 -0.2045 -0.2366 0.9498 0.9488 0.1907 0.2518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0045 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.712 -0.599 2.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.611 -0.214 0.825</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.571 -0.2 0.771</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">0.2387 0.2682 0.9333 -0.1555 0.9593 -0.2358 0.9586 0.0888 -0.2707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 7.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.713 0.094 0.619</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 0.033 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 0.031 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4431 0.8129 0.378 0.1274 -0.4744 0.871 0.8874 -0.3378 -0.3138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0015 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.288 -0.785 2.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.28 0.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.262 0.692</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">0.0703 0.2197 0.973 -0.4298 0.8869 -0.1692 0.9002 0.4063 -0.1568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0014 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.891 -0.186 1.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.318 -0.066 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.297 -0.062 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1551 0.0218 0.9877 -0.6139 0.7854 0.0791 0.774 0.6186 -0.1352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 -0.0072 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.949 -3.821 9.77</vector3>
                     <vector3 dictRef="g:coupling.g">-2.123 -1.364 3.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.984 -1.275 3.259</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2755 0.9297 -0.2444 0.9612 0.2634 -0.0814 0.0114 0.2573 0.9663</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0021 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.813 -0.28 1.093</vector3>
                     <vector3 dictRef="g:coupling.g">-0.29 -0.1 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.271 -0.094 0.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1938 0.5438 0.8165 -0.1628 0.8386 -0.5199 0.9674 0.0322 -0.251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.374 0.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.133 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.125 0.318</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">-0.0488 0.3969 0.9166 -0.63 0.6998 -0.3366 0.775 0.5939 -0.2159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.992 -0.801 1.793</vector3>
                     <vector3 dictRef="g:coupling.g">-0.354 -0.286 0.64</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.331 -0.267 0.598</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">-0.4286 0.8968 -0.1094 0.1836 0.205 0.9614 0.8846 0.392 -0.2525</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.749 -0.469 1.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.267 -0.167 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.156 0.406</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2998 -0.564 0.7694 0.9413 -0.044 0.3346 -0.1549 0.8246 0.5441</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0233 -0.0112 0.0345</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.122 -1.508 4.63</vector3>
                     <vector3 dictRef="g:coupling.g">-1.114 -0.538 1.652</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.041 -0.503 1.544</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9946 -0.0708 0.076 -0.082 -0.0865 0.9929 0.0637 0.9937 0.0919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0015 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.194 -0.202 1.396</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.072 0.498</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.067 0.466</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9487 0.3125 0.0474 -0.1993 0.7078 -0.6778 -0.2453 0.6336 0.7337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0028 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.935 -0.374 1.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.134 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.312 -0.125 0.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2232 -0.4133 0.8828 0.9711 -0.0157 0.2382 -0.0846 0.9105 0.4048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 1.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.508 0.009 0.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.181 0.003 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 0.003 0.167</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">0.7522 0.1532 -0.6409 0.6489 -0.0029 0.7609 -0.1147 0.9882 0.1016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0014 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.3 -0.751 3.051</vector3>
                     <vector3 dictRef="g:coupling.g">-0.821 -0.268 1.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.767 -0.25 1.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.145 0.7255 -0.6727 0.9232 0.1453 0.3557 -0.3559 0.6727 0.6487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -9.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.506 -0.122 0.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.181 -0.043 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.169 -0.041 0.209</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">0.4829 0.8728 -0.0713 0.7059 -0.3397 0.6215 -0.5182 0.3504 0.7802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.927 -2.518 5.445</vector3>
                     <vector3 dictRef="g:coupling.g">-1.044 -0.898 1.943</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.976 -0.84 1.816</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.997 0.0215 0.0739 -0.0496 -0.5542 0.8309 -0.0588 0.8321 0.5515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 5.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.677 0.061 0.617</vector3>
                     <vector3 dictRef="g:coupling.g">-0.242 0.022 0.22</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.226 0.02 0.206</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">0.6951 0.2232 -0.6833 0.7017 -0.0043 0.7124 -0.156 0.9748 0.1596</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.709 -0.578 1.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 -0.206 0.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.193 0.429</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">0.6261 0.7454 -0.2288 0.7138 -0.4298 0.553 -0.3138 0.5096 0.8012</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.859 -0.725 1.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.259 0.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.242 0.528</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">0.9667 0.2561 -0.002 0.1412 -0.5262 0.8386 -0.2137 0.8109 0.5448</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.499 -0.369 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.178 -0.132 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.167 -0.123 0.29</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">0.9701 -0.0245 0.2413 -0.195 0.5126 0.8362 0.1442 0.8583 -0.4925</matrix>
                     <vector3 dictRef="g:coupling.au">-0.8216 -0.1837 1.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-31.688 -7.084 38.772</vector3>
                     <vector3 dictRef="g:coupling.g">-11.307 -2.528 13.835</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.57 -2.363 12.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">-0.6048 0.7435 -0.2854 0.7615 0.6448 0.0662 -0.2332 0.1773 0.9561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3493 -0.3039 0.6532</vector3>
                     <vector3 dictRef="g:coupling.mhz">-46.873 -40.774 87.647</vector3>
                     <vector3 dictRef="g:coupling.g">-16.725 -14.549 31.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.635 -13.601 29.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8674 -0.3596 -0.3439 0.2859 -0.2054 0.936 0.4072 0.9102 0.0754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0647 -0.0357 0.1003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.678 -4.784 13.462</vector3>
                     <vector3 dictRef="g:coupling.g">-3.097 -1.707 4.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.895 -1.596 4.49</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1321 -0.5811 0.8031 0.6707 -0.6489 -0.3592 0.7298 0.4912 0.4754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0275 -0.0102 0.0378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.696 -1.372 5.068</vector3>
                     <vector3 dictRef="g:coupling.g">-1.319 -0.49 1.809</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.233 -0.458 1.691</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1008 0.3979 0.9119 0.9007 0.4258 -0.0862 -0.4226 0.8126 -0.4013</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 -0.0097 0.0315</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.915 -1.308 4.223</vector3>
                     <vector3 dictRef="g:coupling.g">-1.04 -0.467 1.507</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.972 -0.436 1.409</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9486 -0.2982 -0.1057 0.0617 -0.1533 0.9862 0.3103 0.9421 0.1271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0185 -0.0011 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.483 -0.148 2.631</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 -0.053 0.939</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 -0.049 0.877</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9297 -0.1684 -0.3276 -0.0033 0.8855 -0.4646 0.3684 0.433 0.8227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 -0.0042 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.553 -2.215 6.768</vector3>
                     <vector3 dictRef="g:coupling.g">-1.625 -0.791 2.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.519 -0.739 2.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9098 -0.4055 -0.0888 0.1186 0.0488 0.9917 0.3978 0.9128 -0.0925</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 2.0E-4 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.35 0.02 2.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.839 0.007 0.831</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.784 0.007 0.777</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">-0.4375 0.7889 0.4316 0.8762 0.2661 0.4018 -0.2021 -0.5539 0.8077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 4.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.36 0.199 5.161</vector3>
                     <vector3 dictRef="g:coupling.g">-1.913 0.071 1.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.788 0.066 1.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0594 -0.071 0.9957 0.3158 0.9476 0.0487 0.947 -0.3115 -0.0788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0052 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -0.698 2.396</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.249 0.855</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.233 0.799</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">0.916 -0.3431 -0.2079 0.0248 -0.4688 0.883 0.4004 0.8139 0.4209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.308 -0.722 2.03</vector3>
                     <vector3 dictRef="g:coupling.g">-0.467 -0.258 0.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.241 0.677</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">0.7769 -0.5241 -0.3488 0.4545 0.0834 0.8869 0.4357 0.8475 -0.303</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.317 -0.814 2.13</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 -0.29 0.76</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.439 -0.271 0.711</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0807 0.0269 0.9964 0.9137 -0.3974 0.0847 0.3982 0.9173 0.0075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0012 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.428 -0.652 2.079</vector3>
                     <vector3 dictRef="g:coupling.g">-0.509 -0.233 0.742</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.476 -0.217 0.694</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">-0.0404 0.1714 0.9844 0.7302 0.6775 -0.088 -0.682 0.7153 -0.1525</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1151 -3.0E-4 0.1154</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.444 -0.035 15.479</vector3>
                     <vector3 dictRef="g:coupling.g">-5.511 -0.013 5.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.152 -0.012 5.163</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">0.3123 0.9088 -0.2766 0.9476 -0.3187 0.0226 0.0676 0.2691 0.9607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0916 -0.0747 0.1664</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.296 -10.03 22.326</vector3>
                     <vector3 dictRef="g:coupling.g">-4.388 -3.579 7.967</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.102 -3.346 7.447</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7457 0.6324 -0.2096 -0.6659 0.6968 -0.2666 -0.0226 0.3384 0.9407</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0843 -0.0811 0.1653</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.31 -10.877 22.187</vector3>
                     <vector3 dictRef="g:coupling.g">-4.036 -3.881 7.917</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.772 -3.628 7.401</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0269 0.2765 0.9606 0.8355 0.5339 -0.1302 -0.5489 0.7991 -0.2453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.086 0.0364 0.0496</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.539 4.884 6.655</vector3>
                     <vector3 dictRef="g:coupling.g">-4.118 1.743 2.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.849 1.629 2.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3139 0.4091 0.8568 0.6645 -0.5499 0.506 0.6781 0.7282 -0.0993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0046 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.431 -2.428 5.86</vector3>
                     <vector3 dictRef="g:coupling.g">-1.224 -0.866 2.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.145 -0.81 1.955</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0349 0.298 0.9539 0.6443 0.7364 -0.2065 0.764 -0.6074 0.2177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0891 0.038 0.0511</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.96 5.101 6.859</vector3>
                     <vector3 dictRef="g:coupling.g">-4.268 1.82 2.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.989 1.701 2.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1201 0.3809 0.9168 0.8663 0.4912 -0.0906 -0.4849 0.7833 -0.389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 0.0036 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.728 1.929 4.799</vector3>
                     <vector3 dictRef="g:coupling.g">-2.401 0.688 1.713</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.244 0.643 1.601</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7462 0.6459 -0.1611 -0.6648 0.71 -0.2324 -0.0358 0.2805 0.9592</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1045 -0.0904 0.1949</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.022 -12.127 26.148</vector3>
                     <vector3 dictRef="g:coupling.g">-5.003 -4.327 9.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.677 -4.045 8.722</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">-0.0727 0.2793 0.9575 0.8895 0.4524 -0.0644 -0.4511 0.847 -0.2813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0017 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.074 -0.898 2.972</vector3>
                     <vector3 dictRef="g:coupling.g">-0.74 -0.32 1.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.692 -0.3 0.991</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">-0.0821 0.2532 0.9639 0.6343 0.7593 -0.1454 0.7687 -0.5995 0.223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0027 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.259 -1.423 3.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.806 -0.508 1.314</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.754 -0.475 1.228</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">0.781 0.6047 -0.1559 -0.0393 0.2968 0.9541 -0.6233 0.739 -0.2556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -9.0E-4 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.882 -0.495 8.377</vector3>
                     <vector3 dictRef="g:coupling.g">-2.813 -0.177 2.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.629 -0.165 2.794</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">0.9118 0.14 -0.3859 0.1496 0.7621 0.6299 0.3823 -0.6321 0.674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0889 0.0029 0.086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.211 0.63 18.582</vector3>
                     <vector3 dictRef="g:coupling.g">-6.855 0.225 6.63</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.408 0.21 6.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.41444443e+00 -1.27841208e+00 -1.50134083e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 16</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553579 -0.001552479 0.004842288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165974 -0.000388243 0.000659092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470564 -0.001098198 0.000519393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318863 0.000379977 -0.000419564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281616 -0.000190273 -0.000147254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680672 0.000260458 -0.000554903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845562 0.001391563 0.000551557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066265 -0.001045848 0.000159830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127130 0.000009461 -0.000033644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129907 -0.000168461 0.000056229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104812 0.000026955 0.000151880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000319843 -0.003789835 0.002523030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325011 0.000037525 0.000845133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124277 0.002638245 0.000404443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062644 -0.000107128 0.000016043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410946 -0.001024735 -0.000437620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309514 -0.000025439 0.000969732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390178 0.000014065 0.000182216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044988 0.000112060 0.000354457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053026 0.000186069 0.000090128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008345 0.000240896 0.000246217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076903 0.000070125 0.000091489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086245595 -0.010301112 0.029735045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.105837987 0.013926487 -0.026466603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003511979 0.002623433 0.010793817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045391 -0.000513712 -0.001344105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086861 -0.003877530 -0.002918964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247630 0.000403370 0.000938639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516778 0.000051532 0.000397675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847952 -0.000562458 0.001226476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272952 0.000589182 0.000872251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244875 -0.000816401 -0.000051952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036945 -0.000028230 -0.000190609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223096 -0.000322004 0.000144720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048210 -0.000103482 0.000045657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025173123 -0.030255083 0.003169893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014500725 0.001744534 -0.002504717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651032 0.011782257 -0.001794398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003813295 -0.006171621 0.001766391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064585 0.000111692 -0.000071800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002048468 -0.002463017 0.001199804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864140 0.001204594 -0.000206454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003008316 0.007176102 -0.002503044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465506 -0.000201582 0.000201409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237361 0.000493566 -0.000043632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049958 0.000234571 0.000030065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009592214 0.022962556 -0.030272491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004993189 -0.003664401 0.006776751</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.105837987</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013029311</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0434</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0473</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0470</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0425</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0425</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0441</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0451</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0455</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0454</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0453</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0448</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0449</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</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">-1757.68505519740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505592665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000729246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1757.68505597857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1757.68505598</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.744286566356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.771604242679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.441145384977e+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=  8589934592 LenX=  8589363178 LenY=  8589083866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/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="48">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="48">C C C C H C H C H H H C C C C H C H C H H H N C C C C C H C H C H H H C C C C H C H C H H H P S</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="48">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 33</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.00294 0.00362 0.00363 0.00091 0.00012 0.00006 0.00020 0.00053 0.00006 0.00002 -0.00002 -0.00121 0.00063 -0.00022 0.00064 0.00009 0.00035 0.00003 -0.00023 -0.00001 -0.00002 0.00001 0.30304 0.08942 -0.00050 0.03545 0.02673 -0.01110 -0.00141 -0.01389 -0.00159 0.01819 0.00103 0.00093 -0.00148 -0.01022 0.03910 0.04155 -0.02620 -0.00275 -0.02831 -0.00242 0.03784 0.00150 0.00147 -0.00299 0.05130 0.01893</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">1.65211 2.03228 2.03768 0.51288 0.26039 0.03588 0.44192 0.29578 0.13406 0.05145 -0.04506 -0.68052 0.35153 -0.12366 0.35754 0.20679 0.19399 0.06383 -0.12900 -0.03296 -0.03620 0.02070 48.95651 50.26342 -0.28061 19.92633 15.02308 -6.24057 -3.14354 -7.80947 -3.55988 10.22422 2.31302 2.07806 -3.29850 -5.74579 21.97832 23.35586 -14.72762 -6.14307 -15.91494 -5.40557 21.27045 3.35284 3.27722 -6.67803 46.45169 3.25124</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.58952 0.72517 0.72710 0.18301 0.09291 0.01280 0.15769 0.10554 0.04784 0.01836 -0.01608 -0.24283 0.12544 -0.04413 0.12758 0.07379 0.06922 0.02278 -0.04603 -0.01176 -0.01292 0.00739 17.46890 17.93524 -0.10013 7.11021 5.36061 -2.22679 -1.12169 -2.78661 -1.27025 3.64826 0.82534 0.74150 -1.17699 -2.05024 7.84241 8.33395 -5.25518 -2.19200 -5.67885 -1.92884 7.58983 1.19638 1.16939 -2.38289 16.57512 1.16012</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.55109 0.67789 0.67970 0.17108 0.08686 0.01197 0.14741 0.09866 0.04472 0.01716 -0.01503 -0.22700 0.11726 -0.04125 0.11926 0.06898 0.06471 0.02129 -0.04303 -0.01099 -0.01208 0.00691 16.33013 16.76607 -0.09360 6.64671 5.01116 -2.08163 -1.04857 -2.60496 -1.18745 3.41043 0.77154 0.69317 -1.10026 -1.91659 7.33118 7.79068 -4.91260 -2.04911 -5.30865 -1.80310 7.09506 1.11839 1.09316 -2.22755 15.49462 1.08450</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="48">0.020760 0.004216 0.010202 0.002882 0.003315 0.003239 0.003924 0.001049 0.001707 0.000854 0.001112 0.000493 -0.003064 -0.001461 0.000040 -0.002827 -0.000428 0.001075 -0.002002 -0.001421 -0.000871 -0.001004 -0.976273 -0.228893 -0.016115 0.079116 0.043675 -0.025303 -0.001920 -0.021954 -0.002721 0.043806 -0.000621 -0.000181 0.001073 0.041909 -0.086145 -0.084517 0.038417 0.006859 0.039571 0.003108 -0.092185 -0.002356 -0.000332 -0.011458 0.106419 0.481127</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">-0.009417 -0.003714 -0.004105 -0.000335 -0.001904 0.000638 0.005241 -0.001643 -0.000796 0.000837 -0.000234 -0.002240 0.002996 -0.003065 -0.000039 0.005291 -0.001847 -0.004387 -0.000208 0.001317 -0.001449 -0.000313 0.648846 0.082209 0.005282 -0.020126 0.002790 0.003989 -0.002764 -0.000402 -0.006819 0.007410 0.000751 0.001224 0.004171 -0.036674 0.052621 0.053710 -0.022352 -0.002239 -0.023732 -0.005000 0.049107 0.000866 -0.001224 0.003135 -0.018911 0.051314</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.011343 -0.000503 -0.006097 -0.002547 -0.001411 -0.003877 -0.009165 0.000594 -0.000912 -0.001691 -0.000878 0.001747 0.000068 0.004526 -0.000001 -0.002464 0.002275 0.003313 0.002210 0.000104 0.002321 0.001317 0.327427 0.146684 0.010833 -0.058990 -0.046466 0.021313 0.004684 0.022356 0.009540 -0.051216 -0.000129 -0.001043 -0.005244 -0.005235 0.033524 0.030807 -0.016065 -0.004620 -0.015839 0.001891 0.043078 0.001490 0.001556 0.008322 -0.087508 -0.532441</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="48">0.006344 0.001270 0.006212 0.001991 -0.001127 0.003727 0.013970 0.001372 0.000370 0.002469 0.001209 -0.007765 -0.001203 -0.001736 -0.001871 -0.002560 -0.001900 -0.000213 -0.000371 -0.000345 -0.000420 -0.000310 0.221328 -0.240459 0.102304 -0.045112 -0.070392 0.040521 0.004084 0.040878 0.004842 -0.069883 0.002915 0.003513 0.003552 0.010348 -0.032860 -0.046860 0.019079 0.007741 0.019047 0.003181 -0.055655 0.000081 -0.002687 -0.008625 -0.099568 -0.718146</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">0.002181 -0.004693 0.001709 -0.002039 -0.002254 -0.000559 0.003622 0.000385 -0.000662 0.000366 -0.000142 -0.005638 -0.001072 -0.005788 -0.000094 0.000170 -0.002736 -0.005704 -0.000854 -0.000191 -0.001497 -0.000446 -0.180111 -0.251333 -0.002859 0.007448 0.011818 0.004303 0.006091 0.003422 -0.005097 -0.019642 -0.000765 -0.001692 -0.004355 0.066926 -0.020996 -0.030768 0.022105 -0.004552 0.028047 0.003246 -0.047022 0.000676 0.004250 0.005443 0.023368 0.018087</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">0.001396 -0.002290 -0.000330 -0.000575 0.000312 0.000601 0.004161 -0.001005 -0.000154 0.000259 -0.000177 0.009611 0.005484 0.002121 0.002953 0.003863 0.001971 -0.000537 0.002024 0.002178 0.000510 0.001275 -1.156657 0.492456 -0.032144 0.003437 -0.022231 -0.008260 0.002378 -0.008161 -0.003308 0.010380 -0.001853 -0.001971 -0.004984 -0.125813 0.141226 0.132839 -0.075347 -0.002386 -0.073685 -0.011516 0.145873 -0.005084 -0.004416 -0.007359 0.013532 0.021457</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">0.0503 -0.5479 0.835 -0.2057 0.8125 0.5455 0.9773 0.1992 0.0718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0101 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.627 -1.353 2.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.581 -0.483 1.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.543 -0.451 0.994</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1859 0.7908 0.5831 0.5393 -0.5782 0.6123 0.8214 0.2007 -0.5339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0025 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.685 -0.332 1.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.244 -0.118 0.363</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.111 0.339</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">-0.3082 0.6824 0.6628 0.1748 -0.6442 0.7446 0.9351 0.3453 0.0792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0054 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.97 -0.726 1.696</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.259 0.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.242 0.566</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">0.3272 -0.0373 0.9442 -0.3639 0.9172 0.1624 0.8721 0.3968 -0.2865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.165 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.059 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.055 0.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4047 0.4335 0.8052 -0.0118 0.8829 -0.4694 0.9144 -0.1805 -0.3624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0021 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.268 -1.096 2.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.391 0.844</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.423 -0.366 0.789</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">0.211 -0.2799 0.9366 -0.5383 0.7665 0.3503 0.8159 0.5781 -0.0111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0017 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.229 0.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.082 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.076 0.264</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0693 -0.3158 0.9463 0.7329 -0.6274 -0.2631 0.6768 0.7118 0.188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0093 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.49 -4.98 10.47</vector3>
                     <vector3 dictRef="g:coupling.g">-1.959 -1.777 3.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.831 -1.661 3.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3644 0.8743 0.3206 0.1679 -0.277 0.9461 0.916 0.3986 -0.0458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 0.001 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 0.128 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 0.046 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 0.043 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1901 0.2587 0.9471 -0.1966 0.9552 -0.2214 0.9619 0.1441 -0.2324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.446 1.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.159 0.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.149 0.342</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">-0.3772 0.2693 0.8861 -0.5988 0.659 -0.4552 0.7065 0.7023 0.0874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.944 -0.846 1.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.302 0.639</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.282 0.597</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">-0.3704 0.7174 0.59 0.3552 -0.4775 0.8036 0.8583 0.5072 -0.0779</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 -0.446 0.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.159 0.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.149 0.327</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3204 0.8176 -0.4783 0.783 0.0556 0.6195 -0.5331 0.573 0.6224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0045 0.0154</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.463 -0.606 2.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.522 -0.216 0.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.488 -0.202 0.69</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1337 -0.5886 0.7973 0.9794 0.2011 -0.0158 -0.151 0.783 0.6034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0033 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.442 1.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.158 0.357</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.147 0.334</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8525 0.2522 0.4578 -0.1059 0.9411 -0.3213 -0.5119 0.2254 0.829</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0036 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.482 1.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.172 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.161 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3645 0.7138 -0.598 0.8447 0.0168 0.535 -0.3919 0.7002 0.5968</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -1.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.008 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.003 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.003 0.158</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">-0.5767 -0.4133 0.7047 0.7863 -0.0469 0.616 -0.2216 0.9094 0.352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0025 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.598 -1.356 3.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.927 -0.484 1.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.867 -0.452 1.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5546 0.8318 -0.0225 0.6529 -0.4182 0.6316 -0.516 0.3649 0.775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0019 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.425 -0.249 0.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.089 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.083 0.225</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">0.3294 0.8964 0.2967 0.6992 -0.4427 0.5613 -0.6345 -0.0226 0.7726</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0034 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.477 -1.798 4.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.884 -0.641 1.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.6 1.426</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9793 -0.0224 0.2014 0.1167 0.8748 -0.4702 -0.1656 0.4839 0.8593</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.181 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.064 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.06 0.157</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">-0.4207 -0.577 0.7 0.9029 -0.1916 0.3847 -0.0879 0.7939 0.6016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.842 -0.762 1.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.272 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.254 0.535</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">0.633 0.7615 0.139 0.6799 -0.6328 0.3706 -0.3702 0.1401 0.9183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.91 -0.692 1.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.325 -0.247 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.231 0.534</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">0.882 0.4642 -0.0814 -0.4392 0.7469 -0.4993 -0.1709 0.4761 0.8626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.6 -0.525 1.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.187 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.175 0.375</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">0.9939 -0.0992 0.0482 0.0286 0.6537 0.7562 0.1065 0.7502 -0.6526</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0071 -0.6794 1.6865</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.841 -26.201 65.043</vector3>
                     <vector3 dictRef="g:coupling.g">-13.86 -9.349 23.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.956 -8.74 21.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.1295 0.7541 -0.6439 0.9315 0.13 0.3396 -0.3398 0.6438 0.6856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3795 -0.3541 0.7336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.931 -47.517 98.448</vector3>
                     <vector3 dictRef="g:coupling.g">-18.174 -16.955 35.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.989 -15.85 32.839</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7199 -0.6752 -0.1607 0.2997 0.0936 0.9494 0.6261 0.7316 -0.2697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1114 0.0068 0.1047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.954 0.908 14.046</vector3>
                     <vector3 dictRef="g:coupling.g">-5.336 0.324 5.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.988 0.303 4.685</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1217 -0.2174 0.9685 0.3396 0.9077 0.2465 0.9327 -0.3589 0.0367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0607 -0.0361 0.0968</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.145 -4.84 12.985</vector3>
                     <vector3 dictRef="g:coupling.g">-2.906 -1.727 4.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.717 -1.614 4.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3443 0.6273 0.6986 -0.5175 -0.4941 0.6986 0.7834 -0.602 0.1545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0606 -0.0395 0.1001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.132 -5.3 13.432</vector3>
                     <vector3 dictRef="g:coupling.g">-2.902 -1.891 4.793</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.713 -1.768 4.481</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8106 -0.5755 -0.1085 0.2807 0.2192 0.9344 0.5139 0.7879 -0.3392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0546 0.0207 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.333 2.773 4.559</vector3>
                     <vector3 dictRef="g:coupling.g">-2.617 0.99 1.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.446 0.925 1.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7736 -0.5662 -0.2844 0.3544 0.7588 -0.5465 0.5253 0.322 0.7877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0026 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.815 -1.37 5.185</vector3>
                     <vector3 dictRef="g:coupling.g">-1.361 -0.489 1.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.272 -0.457 1.73</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.785 -0.6114 -0.1002 0.3203 0.262 0.9104 0.5303 0.7467 -0.4015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0542 0.0212 0.033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.277 2.846 4.43</vector3>
                     <vector3 dictRef="g:coupling.g">-2.597 1.016 1.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.427 0.949 1.478</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">-0.5542 0.8324 -0.0036 0.743 0.4966 0.4487 -0.3753 -0.2459 0.8937</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0026 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.35 -1.367 6.718</vector3>
                     <vector3 dictRef="g:coupling.g">-1.909 -0.488 2.397</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.785 -0.456 2.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.333 0.2172 0.9176 0.5218 0.7681 -0.3712 0.7854 -0.6024 -0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0559 -0.0451 0.101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.5 -6.05 13.549</vector3>
                     <vector3 dictRef="g:coupling.g">-2.676 -2.159 4.835</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.502 -2.018 4.52</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">0.7158 -0.6593 -0.23 0.4503 0.184 0.8737 0.5337 0.729 -0.4286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -9.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.633 -0.487 2.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.583 -0.174 0.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.163 0.707</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">0.7846 -0.6176 0.0545 0.1988 0.3339 0.9214 0.5873 0.7121 -0.3848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.635 -1.132 2.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.583 -0.404 0.987</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.378 0.923</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3195 0.2723 0.9076 0.7864 -0.6106 -0.0936 0.5287 0.7436 -0.4092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0012 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.414 -0.623 5.037</vector3>
                     <vector3 dictRef="g:coupling.g">-1.575 -0.222 1.797</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.472 -0.208 1.68</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">-0.2559 0.6966 0.6703 0.8375 0.506 -0.2061 0.4827 -0.5086 0.7129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1615 0.0317 0.1298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.677 4.253 17.424</vector3>
                     <vector3 dictRef="g:coupling.g">-7.735 1.518 6.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.231 1.419 5.812</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">0.5216 0.6315 -0.5737 0.842 -0.2725 0.4656 -0.1376 0.7259 0.6739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1028 -0.0871 0.1899</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.799 -11.69 25.489</vector3>
                     <vector3 dictRef="g:coupling.g">-4.924 -4.171 9.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.603 -3.9 8.502</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7778 0.5258 -0.3442 0.5958 -0.4427 0.6701 -0.2 0.7263 0.6576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1026 -0.0843 0.1869</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.765 -11.313 25.078</vector3>
                     <vector3 dictRef="g:coupling.g">-4.912 -4.037 8.948</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.591 -3.774 8.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2046 0.7039 0.6801 0.9561 0.2926 -0.0151 0.2096 -0.6472 0.7329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1007 0.0439 0.0568</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.513 5.892 7.621</vector3>
                     <vector3 dictRef="g:coupling.g">-4.822 2.102 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.507 1.965 2.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5447 0.7893 -0.2833 0.0889 0.3902 0.9164 0.8339 0.474 -0.2828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0061 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.588 -3.243 6.831</vector3>
                     <vector3 dictRef="g:coupling.g">-1.28 -1.157 2.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.197 -1.082 2.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2292 0.699 0.6773 0.8209 0.5128 -0.2514 0.523 -0.4984 0.6914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1014 0.0429 0.0585</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.604 5.754 7.85</vector3>
                     <vector3 dictRef="g:coupling.g">-4.854 2.053 2.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.538 1.919 2.618</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2446 0.7736 0.5846 0.9638 0.26 0.0593 0.1061 -0.5779 0.8092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 0.0042 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.847 2.223 5.624</vector3>
                     <vector3 dictRef="g:coupling.g">-2.8 0.793 2.007</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.618 0.741 1.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8935 0.429 -0.1327 0.3831 -0.5742 0.7236 -0.2342 0.6973 0.6774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1119 -0.0976 0.2095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.019 -13.094 28.113</vector3>
                     <vector3 dictRef="g:coupling.g">-5.359 -4.672 10.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.01 -4.368 9.378</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">-0.2931 0.6879 0.664 0.9547 0.2474 0.1652 0.0506 -0.6823 0.7293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0022 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.175 -1.184 3.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.776 -0.422 1.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.725 -0.395 1.12</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">-0.2214 0.7101 0.6684 0.8236 0.5032 -0.2617 0.5222 -0.4925 0.6962</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0033 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.424 -1.774 4.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.865 -0.633 1.498</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.809 -0.592 1.4</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">0.9178 0.3867 -0.0898 -0.229 0.7004 0.676 0.3243 -0.5999 0.7314</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 -0.0011 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.336 -0.612 8.948</vector3>
                     <vector3 dictRef="g:coupling.g">-2.975 -0.218 3.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.781 -0.204 2.985</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">-0.3233 -0.4986 0.8043 0.3563 0.7232 0.5916 0.8767 -0.4778 0.0562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1053 -0.0569 0.1622</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.762 -12.299 35.061</vector3>
                     <vector3 dictRef="g:coupling.g">-8.122 -4.389 12.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.593 -4.103 11.695</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT72103.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Apr  1 20:25:30 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H20N1P1S1)]</scalar>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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               </property>
            <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;24;25;26;27;28;30;32;36;37;38;39;41;43;23;47;48;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0S0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6853,.7863,.8036;3.931,.4022,.289;2.4875,2.0915,1.2661;4.9679,1.3286,.2243;4.0913,-.6201,-.0649;3.5313,3.0141,1.1972;1.5192,2.3846,1.6768;4.7678,2.6347,.6767;5.9373,1.03,-.1804;3.3755,4.0341,1.5551;5.5832,3.3598,.6243;1.1375,-1.1646,-.7335;.5844,-2.4452,-.8519;1.3949,-.4054,-1.8827;.2861,-2.9599,-2.1117;.3905,-3.0372,.0458;1.0987,-.9274,-3.14;1.8255,.595,-1.8022;.5421,-2.2016,-3.2546;-.1464,-3.9589,-2.1999;1.3025,-.334,-4.0338;.309,-2.6074,-4.2418;-.0068,.439,1.337;-1.2587,.1741,.8017;-2.0276,-.9242,1.4088;-2.7803,-1.8117,.6158;-1.9772,-1.1448,2.7983;-3.4771,-2.8667,1.1994;-2.7936,-1.691,-.4691;-2.6783,-2.1985,3.3755;-1.3815,-.4779,3.4242;-3.4343,-3.0625,2.5806;-4.049,-3.5493,.5662;-2.6335,-2.3476,4.4569;-3.9814,-3.8913,3.0359;-1.7284,1.0371,-.2565;-3.0822,1.0493,-.6794;-.8429,1.9532,-.8813;-3.5049,1.8958,-1.696;-3.8115,.4026,-.1904;-1.2775,2.796,-1.896;.2009,1.9991,-.5657;-2.6088,2.7697,-2.3202;-4.5544,1.8816,-2.0001;-.5676,3.4842,-2.3614;-2.9483,3.4317,-3.1198;1.377,-.4584,.9234;1.6133,-1.7847,2.3559;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">1a_optimization_1</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="48">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 32</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 31.9720718</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 13.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "30-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq.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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 27 27 28 28 30 30 32 36 36 37 37 38 38 39 39 41 41 43 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 47 4 5 6 7 8 9 8 10 11 13 14 47 15 16 17 18 19 20 19 21 22 24 47 25 36 26 27 28 29 30 31 32 33 32 34 35 37 38 39 40 41 42 43 44 43 45 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4015 1.3988 1.8098 1.392 1.0936 1.3948 1.0919 1.3966 1.0921 1.3942 1.0921 1.0925 1.3999 1.4012 1.817 1.3932 1.0927 1.3932 1.0922 1.3953 1.0921 1.3952 1.092 1.0925 1.3871 1.7005 1.4718 1.4439 1.4082 1.4079 1.3925 1.0917 1.391 1.0915 1.3958 1.0926 1.3964 1.0926 1.0925 1.4185 1.4191 1.3887 1.0905 1.3888 1.0914 1.3987 1.0928 1.3975 1.0927 1.0922 1.9665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 24 23 23 25 24 24 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 24 24 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">3 47 47 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 47 47 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 47 25 36 36 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 12 23 48 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.1911 118.5745 121.1752 119.7843 120.357 119.8585 119.6739 120.0189 120.3071 120.0393 119.7656 120.1951 120.1403 119.6604 120.1992 120.1663 119.8803 119.9533 119.9242 118.9938 120.8718 119.9339 119.7535 120.3124 119.8768 120.5481 119.5751 120.0417 119.7187 120.2395 120.0721 119.6968 120.231 120.1504 119.9462 119.9032 122.6731 117.0503 117.5364 125.3356 121.1509 120.3553 118.4356 120.5937 119.7659 119.6137 120.6766 119.3265 119.9969 120.3782 119.4924 120.125 120.3573 119.5639 120.0788 119.5448 120.2292 120.2238 122.2839 120.3669 117.3043 120.932 119.9671 119.0889 121.2112 119.7705 119.0179 120.832 119.2142 119.9507 120.5624 119.3468 120.0907 119.1185 120.4163 120.4605 107.5925 103.971 115.1666 108.6419 114.7083 106.0527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">3 3 47 47 2 2 47 47 2 2 2 3 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 47 47 13 13 47 47 13 13 13 14 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 47 47 24 24 24 23 23 36 36 23 23 25 25 24 24 27 27 24 24 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 24 24 38 38 24 24 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 2 2 2 3 3 3 3 47 47 47 47 47 47 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 47 47 47 47 47 47 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 47 47 47 25 25 25 25 36 36 36 36 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">4 5 4 5 6 7 6 7 12 23 48 12 23 48 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 23 48 1 23 48 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 36 1 12 48 26 27 26 27 37 38 37 38 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-0.7666 179.4359 -178.0014 2.201 0.8054 -179.3152 177.9671 -2.1535 -55.9459 -171.0613 73.3613 126.8476 11.7322 -103.8452 0.2814 -179.7551 -179.92 0.0435 -0.3609 179.7792 179.76 -0.0999 0.1616 -179.9645 -179.8017 0.0722 -0.1218 -179.9956 179.7373 -0.1365 -0.2564 179.6288 174.5218 -5.5929 0.0377 179.9585 -174.6408 5.28 156.1635 -91.8576 26.5972 -29.1093 82.8696 -158.6755 0.1957 -179.9272 -179.6889 0.1882 0.2417 -179.869 -179.6799 0.2095 0.0839 179.906 -179.7925 0.0296 -0.3035 179.8743 179.8078 -0.0144 81.2647 -101.7692 140.2306 25.8601 -97.9272 -140.1115 37.0722 43.1866 -139.6298 -166.1832 11.3148 10.5043 -171.9977 178.4207 0.306 1.1843 -176.9304 -178.6036 1.495 -1.3445 178.7541 -0.2773 -179.5141 177.8402 -1.3966 0.5976 -179.4517 -179.5016 0.4491 -0.496 -179.9587 178.736 -0.7268 0.3368 179.7995 -179.6137 -0.1509 179.6782 0.9472 2.1075 -176.6234 -179.6724 0.5372 -2.0528 178.1568 -0.6954 179.9494 178.0465 -1.3087 0.5763 -179.5172 -179.6317 0.2747 -0.8513 179.9329 178.4992 -0.7167 0.9098 -179.8747 -178.9959 0.2195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="138">0.00101 0.00363 0.00706 0.01222 0.01340 0.01365 0.01451 0.01617 0.01692 0.01773 0.01783 0.01805 0.01816 0.01845 0.01852 0.01863 0.01940 0.01962 0.02187 0.02198 0.02362 0.02375 0.02413 0.02493 0.02509 0.02519 0.02612 0.02656 0.02659 0.02670 0.02716 0.02814 0.02829 0.02836 0.02903 0.02988 0.02997 0.03013 0.03023 0.03041 0.03048 0.03119 0.04669 0.06819 0.08424 0.10202 0.10769 0.10780 0.10787 0.10823 0.11264 0.11310 0.11373 0.11550 0.11737 0.11738 0.11842 0.11903 0.12127 0.12134 0.12161 0.12196 0.12464 0.12482 0.12638 0.12650 0.12893 0.15551 0.16825 0.17220 0.17546 0.17922 0.18120 0.18321 0.18944 0.19127 0.19205 0.19226 0.19253 0.19355 0.19369 0.19478 0.19590 0.20131 0.20837 0.24063 0.24791 0.25682 0.27482 0.28187 0.28824 0.29005 0.29193 0.30262 0.32062 0.34448 0.36010 0.36166 0.36290 0.36322 0.36362 0.36370 0.36398 0.36464 0.36472 0.36531 0.36548 0.36553 0.36576 0.36619 0.36641 0.36677 0.36738 0.36781 0.36836 0.37571 0.40971 0.42362 0.42770 0.42824 0.42967 0.43280 0.43321 0.45075 0.46015 0.46696 0.47828 0.48401 0.48722 0.48838 0.48926 0.49043 0.49111 0.52324 0.52535 0.52627 0.52656 0.59791</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 70.74 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00015424 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000002 0.000535 0.000154</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">-2.283053e-09</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 27 27 28 28 30 30 32 36 36 37 37 38 38 39 39 41 41 43 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 47 4 5 6 7 8 9 8 10 11 13 14 47 15 16 17 18 19 20 19 21 22 24 47 25 36 26 27 28 29 30 31 32 33 32 34 35 37 38 39 40 41 42 43 44 43 45 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4015 1.3988 1.8098 1.392 1.0936 1.3948 1.0919 1.3966 1.0921 1.3942 1.0921 1.0925 1.3999 1.4012 1.817 1.3932 1.0927 1.3932 1.0922 1.3953 1.0921 1.3952 1.092 1.0925 1.3871 1.7005 1.4718 1.4439 1.4082 1.4079 1.3925 1.0917 1.391 1.0915 1.3958 1.0926 1.3964 1.0926 1.0925 1.4185 1.4191 1.3887 1.0905 1.3888 1.0914 1.3987 1.0928 1.3975 1.0927 1.0922 1.9665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 24 23 23 25 24 24 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 24 24 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">3 47 47 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 47 47 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 47 25 36 36 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 12 23 48 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.1911 118.5745 121.1752 119.7843 120.357 119.8585 119.6739 120.0189 120.3071 120.0393 119.7656 120.1951 120.1403 119.6604 120.1992 120.1663 119.8803 119.9533 119.9242 118.9938 120.8718 119.9339 119.7535 120.3124 119.8768 120.5481 119.5751 120.0417 119.7187 120.2395 120.0721 119.6968 120.231 120.1504 119.9462 119.9032 122.6731 117.0503 117.5364 125.3356 121.1509 120.3553 118.4356 120.5937 119.7659 119.6137 120.6766 119.3265 119.9969 120.3782 119.4924 120.125 120.3573 119.5639 120.0788 119.5448 120.2292 120.2238 122.2839 120.3669 117.3043 120.932 119.9671 119.0889 121.2112 119.7705 119.0179 120.832 119.2142 119.9507 120.5624 119.3468 120.0907 119.1185 120.4163 120.4605 107.5925 103.971 115.1666 108.6419 114.7083 106.0527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">3 3 47 47 2 2 47 47 2 2 2 3 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 47 47 13 13 47 47 13 13 13 14 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 47 47 24 24 24 23 23 36 36 23 23 25 25 24 24 27 27 24 24 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 24 24 38 38 24 24 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 2 3 3 3 3 47 47 47 47 47 47 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 47 47 47 47 47 47 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 47 47 47 25 25 25 25 36 36 36 36 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">4 5 4 5 6 7 6 7 12 23 48 12 23 48 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 23 48 1 23 48 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 36 1 12 48 26 27 26 27 37 38 37 38 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-0.7666 179.4359 -178.0014 2.201 0.8054 -179.3152 177.9671 -2.1535 -55.9459 -171.0613 73.3613 126.8476 11.7322 -103.8452 0.2814 -179.7551 -179.92 0.0435 -0.3609 179.7792 179.76 -0.0999 0.1616 -179.9645 -179.8017 0.0722 -0.1218 -179.9956 179.7373 -0.1365 -0.2564 179.6288 174.5218 -5.5929 0.0377 179.9585 -174.6408 5.28 156.1635 -91.8576 26.5972 -29.1093 82.8696 -158.6755 0.1957 -179.9272 -179.6889 0.1882 0.2417 -179.869 -179.6799 0.2095 0.0839 179.906 -179.7925 0.0296 -0.3035 179.8743 179.8078 -0.0144 81.2647 -101.7692 140.2306 25.8601 -97.9272 -140.1115 37.0722 43.1866 -139.6298 -166.1832 11.3148 10.5043 -171.9977 178.4207 0.306 1.1843 -176.9304 -178.6036 1.495 -1.3445 178.7541 -0.2773 -179.5141 177.8402 -1.3966 0.5976 -179.4517 -179.5016 0.4491 -0.496 -179.9587 178.736 -0.7268 0.3368 179.7995 -179.6137 -0.1509 179.6782 0.9472 2.1075 -176.6234 -179.6724 0.5372 -2.0528 178.1568 -0.6954 179.9494 178.0465 -1.3087 0.5763 -179.5172 -179.6317 0.2747 -0.8513 179.9329 178.4992 -0.7167 0.9098 -179.8747 -178.9959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">-0.0429746155</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.401457 0.000000 1.398762 2.427392 0.000000 2.416594 1.392021 2.796387 0.000000 2.170062 1.093597 3.420024 2.156262 0.000000 2.415299 2.794092 1.394785 2.418973 3.887683 0.000000 2.162646 3.416594 1.091921 3.888296 4.321808 2.162136 0.000000 2.787344 2.415537 2.417042 1.396648 3.406066 1.394205 3.408253 0.000000 3.406324 2.154024 3.888478 1.092093 2.478651 3.409332 4.980383 2.162764 0.000000 3.404311 3.886227 2.155417 3.409788 4.979815 1.092137 2.486269 2.160647 4.312732 0.000000 3.879818 3.404422 3.406480 2.159724 4.305858 2.158309 4.309922 1.092476 2.490174 2.489027 0.000000 2.926497 3.362089 4.052540 4.669650 3.077118 5.188392 4.307247 5.440807 5.306608 6.105151 6.486786 0.000000 4.194873 4.539645 5.356228 5.883440 4.030976 6.533513 5.531309 6.755925 6.417241 7.454200 7.801623 1.399947 0.000000 3.209591 3.435117 4.164534 4.495894 3.259045 5.073770 4.524377 5.212435 5.058810 5.954038 6.164751 1.401164 2.424906 0.000000 5.318744 5.509215 6.463147 6.765164 4.913611 7.561001 6.666141 7.691564 7.182239 8.479731 8.688134 2.418137 1.393204 2.794147 0.000000 4.523259 4.942013 5.673652 6.328122 4.421649 6.914399 5.773271 7.192317 6.881890 7.822533 8.259616 2.161500 1.092679 3.413852 2.161399 0.000000 4.583220 4.641907 5.518710 5.601716 4.301941 6.345403 5.860715 6.381075 6.000199 7.200275 7.256782 2.418485 2.793538 1.393195 2.418470 3.886197 0.000000 2.750567 2.973693 3.477336 3.810449 3.102981 4.213995 3.924261 4.354550 4.441372 5.049831 5.258521 2.170631 3.418521 1.092156 3.886273 4.320588 2.153089 0.000000 5.476291 5.551646 6.530858 6.644784 5.027159 7.480471 6.804942 7.530045 7.000114 8.369312 8.449141 2.790307 2.415406 2.415711 1.395281 3.407923 1.395216 3.402631 0.000000 6.289318 6.468162 7.453643 7.745289 5.802000 8.584123 7.618562 8.711962 8.122630 9.507391 9.714245 3.406806 2.154585 3.886240 1.092093 2.486099 3.409377 4.978365 2.162006 0.000000 5.154379 5.112464 5.947807 5.859319 4.859214 6.598551 6.328444 6.558260 6.179843 7.390089 7.325767 3.407229 3.885560 2.154286 3.409267 4.978212 1.092024 2.473246 2.161801 4.313009 0.000000 6.528361 6.534782 7.560558 7.559325 5.975069 8.459706 7.836745 8.458822 7.835956 9.333610 9.332903 3.882787 3.404941 3.404852 2.159203 4.309862 2.158686 4.301965 1.092480 2.490630 2.489681 0.000000 2.766379 4.075061 2.992924 5.174724 4.458927 4.378255 2.495946 5.296620 6.163168 4.940924 6.347299 2.857986 3.668706 3.611721 4.850984 3.729487 4.809682 3.638191 5.325152 5.645361 5.581924 6.364229 0.000000 3.991242 5.219924 4.233921 6.359013 5.477652 5.582639 3.656339 6.510651 7.312959 6.078065 7.549316 3.144955 3.604475 3.818797 4.549341 3.688358 4.723071 4.058261 5.033932 5.227639 5.495426 5.969180 1.387068 0.000000 5.050103 6.206255 5.431477 7.444137 6.301212 6.815876 4.857971 7.705764 8.353663 7.334833 8.768861 3.829464 3.774441 4.776621 4.678774 3.488475 5.519498 5.240656 5.475583 5.076446 6.407752 6.342044 2.438622 1.471777 0.000000 6.054545 7.074505 6.588439 8.369537 7.007275 7.966328 6.100864 8.760560 9.203524 8.541057 9.833259 4.193811 3.725076 5.064763 4.261458 3.446757 5.471212 5.731670 5.115650 4.413089 6.361690 5.811420 3.643876 2.508669 1.408206 0.000000 5.426522 6.602750 5.723189 7.808820 6.730541 7.085439 5.093069 8.017509 8.731647 7.551042 9.065214 4.709075 4.645075 5.816311 5.703101 4.094303 6.691190 6.217072 6.640898 6.021022 7.621792 7.545133 2.919935 2.498501 1.407869 2.419343 0.000000 7.174697 8.148227 7.756576 9.479947 7.995410 9.148828 7.264091 9.925541 10.281952 9.731678 11.008612 5.284651 4.569588 6.268421 5.013351 4.039549 6.597643 7.007870 6.036073 4.882789 7.526289 6.633867 4.794689 3.784971 2.432712 1.392494 2.787689 0.000000 6.146161 7.083485 6.723731 8.357037 6.979421 8.057233 6.310004 8.786313 9.149612 8.656349 9.842648 3.974969 3.482252 4.603713 3.713848 3.495084 4.781889 5.323449 4.375653 3.891820 5.596979 4.969787 3.945279 2.729411 2.168240 1.091690 3.411914 2.152490 0.000000 6.655205 7.744152 7.038384 8.990782 7.755946 8.394926 6.442771 9.278290 9.863835 8.877368 10.330361 5.701990 5.345688 6.888699 6.283018 4.605123 7.637593 7.409175 7.370808 6.371334 8.615134 8.192311 4.271790 3.777476 2.432145 2.788565 1.391022 2.412500 3.879705 0.000000 5.000502 6.231112 5.121374 7.336067 6.492005 6.425659 4.434120 7.419608 8.296505 6.817692 8.430611 4.909561 5.101019 5.989760 6.291906 4.593902 7.031560 6.225061 7.160906 6.728560 7.927621 8.133930 2.662098 2.705216 2.163071 3.409293 1.091533 3.879181 4.315583 2.155131 0.000000 7.444531 8.455936 7.959879 9.768891 8.342612 9.346583 7.417908 10.166475 10.592386 9.888751 11.242310 5.957088 5.321019 7.092430 5.989158 4.588554 7.604780 7.762229 7.113580 5.870887 8.580967 7.795205 5.055151 4.286491 2.815056 2.419287 2.418297 1.395760 3.404806 1.396381 3.406766 0.000000 8.012724 8.908959 8.662176 10.257397 8.674226 10.046686 8.212716 10.769785 11.011436 10.658703 11.854010 5.854476 4.969685 6.746549 5.129433 4.499044 6.863539 7.569238 6.123086 4.800937 7.754710 6.557097 5.730531 4.658826 3.418588 2.151978 3.880216 1.092645 2.469981 3.405238 4.971655 2.161677 0.000000 7.173418 8.247732 7.490754 9.445129 8.285780 8.796473 6.882411 9.689775 10.313644 9.233353 10.713453 6.523831 6.208692 7.758267 7.214282 5.392394 8.582523 8.229086 8.341073 7.286642 9.572839 9.186605 4.939430 4.648675 3.418264 3.881137 2.151372 3.404845 4.972219 1.092582 2.475826 2.161692 4.311112 0.000000 8.444421 9.411947 8.987371 10.735094 9.245764 10.368507 8.455234 11.167022 11.530128 10.914634 12.242414 6.917081 6.168646 8.077622 6.751023 5.364976 8.528392 8.789415 7.930127 6.490367 9.515992 8.545188 6.118384 5.378915 3.907506 3.409428 3.408316 2.162625 4.305483 2.163126 4.308361 1.092450 2.494180 2.493892 0.000000 4.546089 5.720880 4.604735 6.719846 6.054053 5.803934 4.012487 6.754493 7.666019 6.189776 7.722063 3.645251 4.222492 3.805237 4.845177 4.602230 4.490630 3.900576 4.963134 5.589145 5.033276 5.771958 2.420874 1.443901 2.590201 3.159593 3.762222 4.518486 2.936400 4.956074 3.995393 5.269361 5.205408 5.872942 6.340721 0.000000 5.960942 7.109255 5.991085 8.105543 7.390846 7.149863 5.339264 8.122521 9.033333 7.456812 9.062467 4.765547 5.068106 4.858880 5.428758 5.411605 5.238508 5.055002 5.507831 6.001090 5.691339 6.128855 3.727813 2.506929 3.060634 3.155059 4.257916 4.361267 2.763533 5.210949 4.697315 5.259199 4.861378 6.174327 6.246736 1.418450 0.000000 4.080254 5.154111 3.965084 5.947945 5.624491 4.957706 3.508466 5.862716 6.878531 5.297228 6.748346 3.696549 4.624294 3.401984 5.189171 5.223522 4.143572 3.132577 4.981310 6.097242 4.446596 5.780909 2.812989 2.484025 3.863614 4.491064 4.942071 5.873642 4.154007 6.223020 4.973742 6.622557 6.530805 7.085195 7.704103 1.419090 2.423329 0.000000 6.767373 7.839845 6.687384 8.706221 8.166586 7.689526 6.070904 8.637890 9.602166 7.904512 9.493216 5.643083 6.023247 5.416503 6.174399 6.522479 5.590062 5.487887 5.966313 6.768394 5.792119 6.427008 4.853652 3.774606 4.446827 4.428919 5.637185 5.573596 3.857027 6.570144 6.029909 6.548251 5.921336 7.524890 7.490548 2.442479 1.388742 2.784490 0.000000 6.583609 7.757307 6.682180 8.837877 7.969729 7.915940 5.985927 8.907225 9.768973 8.239403 9.882824 5.219547 5.279355 5.533818 5.638127 5.435519 5.880375 5.866075 5.926646 6.040988 6.439488 6.515550 4.100007 2.748316 2.738650 2.572317 3.832997 3.568119 2.344607 4.556984 4.443666 4.452900 4.030642 5.527147 5.373613 2.178639 1.090498 3.419728 2.142501 0.000000 5.199028 6.134506 4.966912 6.756781 6.621669 5.721846 4.555807 6.571924 7.623294 5.923929 7.330694 4.782202 5.659200 4.170184 5.968385 6.370139 4.588773 3.805463 5.489311 6.855601 4.585083 6.100485 4.197903 3.761862 5.032268 5.458784 6.168944 6.817991 4.946481 7.395661 6.247708 7.682064 7.348824 8.285807 8.738092 2.446430 2.790702 1.388775 2.410754 3.880526 0.000000 3.085089 4.146548 2.931280 4.878335 4.716597 3.902473 2.629664 4.775348 5.830404 4.326294 5.677764 3.303666 4.469967 2.990280 5.195113 5.076824 3.999675 2.477844 4.999275 6.187745 4.322595 5.894506 2.469272 2.707474 4.172543 4.980512 5.093571 6.349692 4.753238 6.437557 4.955668 6.980956 7.080001 7.221750 8.072139 2.177868 3.419648 1.091429 3.875734 4.334635 2.142531 0.000000 6.459031 7.428413 6.268476 8.121465 7.840196 7.080421 5.758863 7.963285 8.980015 7.240733 8.725117 5.659568 6.288669 5.128542 6.422798 6.950798 5.299578 4.965950 5.959451 7.165967 5.278938 6.412406 5.057440 4.278489 5.280875 5.444145 6.474667 6.701460 4.833060 7.558364 6.712044 7.662525 7.094652 8.492144 8.656809 2.834790 2.424039 2.419815 1.398680 3.403740 1.397520 3.400982 0.000000 7.840516 8.912364 7.765362 9.794339 9.206107 8.768344 7.117670 9.728117 10.682339 8.952995 10.575665 6.578849 6.815198 6.374815 6.847156 7.268577 6.414606 6.511385 6.649886 7.319945 6.583923 6.987792 5.822198 4.650460 5.086988 4.861172 6.231032 5.826046 4.267068 7.004585 6.712514 6.832416 6.027864 7.954174 7.682156 3.426371 2.145738 3.877166 1.092786 2.452364 3.403728 4.968358 2.162560 0.000000 5.279892 6.063073 4.942922 6.478841 6.620061 5.448483 4.676662 6.198305 7.286560 5.584775 6.838372 5.212353 6.226020 4.382866 6.505199 7.017212 4.779586 3.793052 5.861527 7.456679 4.568648 6.435164 4.823516 4.630217 5.981594 6.465759 7.073698 7.840743 5.942917 8.346257 7.059333 8.689128 8.376120 9.206904 9.756141 3.430210 3.883402 2.147165 3.404876 4.973119 1.092749 2.453765 2.162981 4.311991 0.000000 7.357205 8.253626 7.111980 8.847221 8.677924 7.797163 6.637923 8.636382 9.662409 7.887169 9.317217 6.596544 7.222319 5.925998 7.234039 7.938253 5.948147 5.707248 6.628432 7.957267 5.751999 6.952727 6.121436 5.370681 6.350548 6.440234 7.543974 7.655348 5.769972 8.600076 7.782293 8.654844 7.970688 9.534466 9.622176 3.926977 3.413092 3.410224 2.167036 4.301363 2.166459 4.300420 1.092204 2.497252 2.499084 0.000000 1.809786 2.768696 2.802269 4.071435 2.893133 4.095641 2.944638 4.596239 4.922367 4.957406 5.688630 1.816952 2.779755 2.806638 4.081560 2.897167 4.099820 2.956253 4.603402 4.932376 4.959320 5.695400 1.700455 2.713321 3.470447 4.382819 3.903501 5.425722 4.566452 5.048372 3.723467 5.716352 6.254766 5.669141 6.705222 3.643070 4.972650 3.741778 6.019698 5.376146 5.058292 3.104808 6.068627 7.014585 5.487784 7.084423 0.000000 3.188930 3.798195 4.120329 5.048736 3.654742 5.296244 4.225376 5.683453 5.749121 6.132360 6.724966 3.186756 3.432883 4.462737 4.806427 2.898367 5.586144 4.795595 5.727037 5.345859 6.559713 6.775498 2.933930 3.808082 3.859254 4.725699 3.673827 5.331096 5.235498 4.430377 3.437760 5.211677 6.194989 4.771420 6.016703 5.094497 6.268429 5.521300 7.494024 6.379429 6.886087 4.984750 7.773987 8.393898 7.400759 8.831939 1.966487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2049190 0.1406763 0.1216758</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   521   519   519   519   521 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">-1757.68505597859</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1757.68505598</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">2.0450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.744286566198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.771604246527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.441145388983e+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=  8589934592 LenX=  8589363178 LenY=  8589083866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0450</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   8.9300, EpsInf=   2.0283)</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">14480 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 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=     144 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   147 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  0 Test12= 8.24D-14 1.00D-09 XBig12= 3.82D+02 4.17D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   144 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  1 Test12= 8.24D-14 1.00D-09 XBig12= 4.43D+01 1.09D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  2 Test12= 8.24D-14 1.00D-09 XBig12= 2.15D+00 2.81D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  3 Test12= 8.24D-14 1.00D-09 XBig12= 3.78D-02 2.22D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  4 Test12= 8.24D-14 1.00D-09 XBig12= 5.49D-04 3.48D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  5 Test12= 8.24D-14 1.00D-09 XBig12= 7.44D-06 2.78D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  6 Test12= 8.24D-14 1.00D-09 XBig12= 8.34D-08 3.01D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">99 vectors produced by pass  7 Test12= 8.24D-14 1.00D-09 XBig12= 7.81D-10 2.24D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">20 vectors produced by pass  8 Test12= 8.24D-14 1.00D-09 XBig12= 6.68D-12 1.48D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 8.24D-14 1.00D-09 XBig12= 6.22D-14 1.88D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 8.24D-14 1.00D-09 XBig12= 7.61D-16 1.29D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1133 with   147 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      445.00 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">433.208 55.865 470.239 23.580 -84.832 431.563</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.413 42.900 380.912 12.848 -51.149 357.854</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="48">C C C C H C H C H H H C C C C H C H C H H H N C C C C C H C H C H H H C C C C H C H C H H H P S</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="48">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 33</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.00294 0.00362 0.00363 0.00091 0.00012 0.00006 0.00020 0.00053 0.00006 0.00002 -0.00002 -0.00121 0.00063 -0.00022 0.00064 0.00009 0.00035 0.00003 -0.00023 -0.00001 -0.00002 0.00001 0.30304 0.08942 -0.00050 0.03545 0.02673 -0.01110 -0.00141 -0.01389 -0.00159 0.01819 0.00103 0.00093 -0.00148 -0.01022 0.03910 0.04155 -0.02620 -0.00275 -0.02831 -0.00242 0.03784 0.00150 0.00147 -0.00299 0.05130 0.01893</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">1.65213 2.03227 2.03767 0.51289 0.26039 0.03589 0.44192 0.29577 0.13406 0.05145 -0.04506 -0.68053 0.35154 -0.12365 0.35753 0.20679 0.19398 0.06383 -0.12899 -0.03295 -0.03620 0.02070 48.95650 50.26341 -0.28059 19.92630 15.02307 -6.24054 -3.14354 -7.80945 -3.55988 10.22420 2.31301 2.07805 -3.29850 -5.74579 21.97832 23.35585 -14.72762 -6.14307 -15.91494 -5.40556 21.27046 3.35284 3.27722 -6.67803 46.45166 3.25124</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.58952 0.72516 0.72709 0.18301 0.09291 0.01281 0.15769 0.10554 0.04784 0.01836 -0.01608 -0.24283 0.12544 -0.04412 0.12758 0.07379 0.06922 0.02277 -0.04603 -0.01176 -0.01292 0.00739 17.46890 17.93523 -0.10012 7.11020 5.36060 -2.22678 -1.12169 -2.78661 -1.27025 3.64825 0.82534 0.74150 -1.17699 -2.05024 7.84241 8.33395 -5.25518 -2.19200 -5.67885 -1.92884 7.58983 1.19638 1.16939 -2.38289 16.57511 1.16012</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.55109 0.67789 0.67970 0.17108 0.08686 0.01197 0.14741 0.09866 0.04472 0.01716 -0.01503 -0.22700 0.11726 -0.04125 0.11926 0.06898 0.06471 0.02129 -0.04303 -0.01099 -0.01208 0.00690 16.33013 16.76607 -0.09359 6.64670 5.01116 -2.08162 -1.04857 -2.60495 -1.18745 3.41043 0.77154 0.69316 -1.10026 -1.91659 7.33118 7.79067 -4.91261 -2.04911 -5.30865 -1.80310 7.09506 1.11839 1.09316 -2.22755 15.49460 1.08450</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="48">0.020760 0.004216 0.010202 0.002882 0.003315 0.003239 0.003924 0.001049 0.001707 0.000854 0.001112 0.000493 -0.003064 -0.001461 0.000040 -0.002827 -0.000428 0.001075 -0.002002 -0.001421 -0.000871 -0.001004 -0.976273 -0.228893 -0.016115 0.079116 0.043675 -0.025302 -0.001920 -0.021954 -0.002721 0.043806 -0.000621 -0.000181 0.001073 0.041909 -0.086145 -0.084517 0.038417 0.006859 0.039571 0.003108 -0.092185 -0.002356 -0.000332 -0.011458 0.106419 0.481128</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">-0.009417 -0.003714 -0.004105 -0.000335 -0.001904 0.000638 0.005241 -0.001643 -0.000796 0.000837 -0.000234 -0.002240 0.002996 -0.003065 -0.000039 0.005291 -0.001847 -0.004387 -0.000208 0.001317 -0.001449 -0.000313 0.648846 0.082209 0.005282 -0.020126 0.002790 0.003989 -0.002764 -0.000402 -0.006819 0.007410 0.000751 0.001224 0.004171 -0.036674 0.052621 0.053710 -0.022352 -0.002239 -0.023732 -0.005000 0.049107 0.000866 -0.001224 0.003135 -0.018911 0.051313</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.011343 -0.000503 -0.006097 -0.002547 -0.001411 -0.003877 -0.009165 0.000594 -0.000912 -0.001691 -0.000878 0.001747 0.000068 0.004526 -0.000001 -0.002464 0.002275 0.003313 0.002210 0.000104 0.002321 0.001317 0.327427 0.146684 0.010833 -0.058990 -0.046466 0.021313 0.004684 0.022356 0.009540 -0.051216 -0.000129 -0.001043 -0.005244 -0.005235 0.033524 0.030807 -0.016065 -0.004620 -0.015839 0.001891 0.043078 0.001490 0.001556 0.008322 -0.087508 -0.532441</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="48">0.006344 0.001270 0.006212 0.001991 -0.001127 0.003727 0.013970 0.001372 0.000370 0.002469 0.001209 -0.007765 -0.001203 -0.001736 -0.001871 -0.002560 -0.001900 -0.000213 -0.000371 -0.000345 -0.000420 -0.000310 0.221328 -0.240459 0.102304 -0.045112 -0.070392 0.040521 0.004084 0.040878 0.004842 -0.069882 0.002915 0.003513 0.003552 0.010348 -0.032860 -0.046860 0.019079 0.007741 0.019047 0.003181 -0.055655 0.000081 -0.002687 -0.008625 -0.099568 -0.718146</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">0.002181 -0.004693 0.001709 -0.002039 -0.002254 -0.000559 0.003622 0.000385 -0.000662 0.000366 -0.000142 -0.005638 -0.001072 -0.005788 -0.000094 0.000170 -0.002736 -0.005704 -0.000854 -0.000191 -0.001497 -0.000446 -0.180111 -0.251333 -0.002859 0.007448 0.011818 0.004303 0.006091 0.003422 -0.005097 -0.019642 -0.000765 -0.001692 -0.004355 0.066926 -0.020996 -0.030768 0.022105 -0.004552 0.028047 0.003246 -0.047022 0.000676 0.004250 0.005443 0.023368 0.018088</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">0.001396 -0.002290 -0.000330 -0.000575 0.000312 0.000601 0.004161 -0.001005 -0.000154 0.000259 -0.000177 0.009611 0.005484 0.002121 0.002953 0.003863 0.001971 -0.000537 0.002024 0.002178 0.000510 0.001275 -1.156658 0.492456 -0.032144 0.003437 -0.022231 -0.008260 0.002378 -0.008161 -0.003308 0.010380 -0.001853 -0.001971 -0.004984 -0.125813 0.141226 0.132839 -0.075347 -0.002386 -0.073685 -0.011516 0.145873 -0.005084 -0.004416 -0.007359 0.013532 0.021457</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">0.0503 -0.5479 0.835 -0.2057 0.8125 0.5455 0.9773 0.1992 0.0718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0101 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.627 -1.353 2.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.581 -0.483 1.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.543 -0.451 0.994</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1859 0.7908 0.5831 0.5393 -0.5782 0.6123 0.8214 0.2007 -0.5339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0025 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.685 -0.332 1.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.244 -0.118 0.363</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.111 0.339</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">-0.3082 0.6824 0.6628 0.1748 -0.6442 0.7446 0.9351 0.3453 0.0792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0054 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.97 -0.726 1.696</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.259 0.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.242 0.566</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">0.3272 -0.0373 0.9442 -0.3639 0.9172 0.1624 0.8721 0.3968 -0.2865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.165 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.059 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.055 0.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4047 0.4335 0.8052 -0.0118 0.8829 -0.4694 0.9144 -0.1805 -0.3624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0021 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.268 -1.096 2.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.391 0.844</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.423 -0.366 0.789</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">0.211 -0.2799 0.9366 -0.5383 0.7665 0.3503 0.8159 0.5781 -0.0111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0017 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.229 0.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.082 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.076 0.264</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0693 -0.3158 0.9463 0.7329 -0.6274 -0.2631 0.6768 0.7118 0.188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0093 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.49 -4.98 10.47</vector3>
                     <vector3 dictRef="g:coupling.g">-1.959 -1.777 3.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.831 -1.661 3.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3644 0.8743 0.3206 0.1679 -0.277 0.9461 0.916 0.3986 -0.0458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 0.001 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 0.128 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 0.046 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 0.043 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1901 0.2587 0.9471 -0.1966 0.9552 -0.2214 0.9619 0.1441 -0.2324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.446 1.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.159 0.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.149 0.342</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">-0.3772 0.2693 0.8861 -0.5988 0.659 -0.4552 0.7065 0.7023 0.0874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.944 -0.846 1.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.302 0.639</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.282 0.597</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">-0.3704 0.7174 0.59 0.3552 -0.4775 0.8036 0.8583 0.5072 -0.0779</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 -0.446 0.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.159 0.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.149 0.327</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3204 0.8176 -0.4783 0.783 0.0556 0.6195 -0.5331 0.573 0.6224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 -0.0045 0.0154</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.463 -0.606 2.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.522 -0.216 0.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.488 -0.202 0.69</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1337 -0.5886 0.7973 0.9794 0.2011 -0.0158 -0.151 0.783 0.6034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0033 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.442 1.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.158 0.357</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.147 0.334</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8525 0.2522 0.4578 -0.1059 0.941 -0.3213 -0.5119 0.2254 0.829</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0036 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 -0.482 1.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.172 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.161 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3645 0.7138 -0.598 0.8447 0.0168 0.535 -0.3919 0.7002 0.5968</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -1.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.008 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.003 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.003 0.158</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">-0.5767 -0.4133 0.7047 0.7863 -0.0469 0.616 -0.2216 0.9094 0.352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0025 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.598 -1.356 3.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.927 -0.484 1.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.867 -0.452 1.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5546 0.8318 -0.0225 0.6529 -0.4182 0.6316 -0.516 0.3649 0.775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0019 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.425 -0.249 0.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.089 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.083 0.225</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">0.3294 0.8964 0.2967 0.6992 -0.4427 0.5613 -0.6345 -0.0226 0.7726</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0034 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.477 -1.798 4.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.884 -0.641 1.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.6 1.426</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9793 -0.0224 0.2013 0.1167 0.8748 -0.4702 -0.1656 0.4839 0.8593</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.181 0.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.064 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.06 0.157</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">-0.4207 -0.577 0.7 0.9029 -0.1916 0.3847 -0.0879 0.7939 0.6016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.842 -0.762 1.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.272 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.254 0.535</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">0.633 0.7615 0.139 0.6799 -0.6328 0.3706 -0.3702 0.1401 0.9183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.91 -0.692 1.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.325 -0.247 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.231 0.534</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">0.882 0.4642 -0.0815 -0.4392 0.7469 -0.4993 -0.1709 0.4761 0.8626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.6 -0.525 1.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.187 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.175 0.375</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">0.9939 -0.0992 0.0482 0.0286 0.6537 0.7562 0.1065 0.7502 -0.6526</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0071 -0.6794 1.6865</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.841 -26.201 65.043</vector3>
                     <vector3 dictRef="g:coupling.g">-13.86 -9.349 23.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.956 -8.74 21.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.1295 0.7541 -0.6439 0.9315 0.13 0.3396 -0.3398 0.6438 0.6856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3795 -0.3541 0.7336</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.931 -47.517 98.448</vector3>
                     <vector3 dictRef="g:coupling.g">-18.174 -16.955 35.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.989 -15.85 32.839</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7199 -0.6752 -0.1607 0.2997 0.0936 0.9494 0.6261 0.7316 -0.2697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1114 0.0068 0.1047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.954 0.908 14.046</vector3>
                     <vector3 dictRef="g:coupling.g">-5.336 0.324 5.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.988 0.303 4.685</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1217 -0.2174 0.9685 0.3396 0.9077 0.2465 0.9327 -0.3589 0.0367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0607 -0.0361 0.0968</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.145 -4.84 12.985</vector3>
                     <vector3 dictRef="g:coupling.g">-2.906 -1.727 4.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.717 -1.614 4.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3443 0.6273 0.6986 -0.5175 -0.4941 0.6986 0.7834 -0.602 0.1545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0606 -0.0395 0.1001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.132 -5.3 13.432</vector3>
                     <vector3 dictRef="g:coupling.g">-2.902 -1.891 4.793</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.713 -1.768 4.481</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8106 -0.5755 -0.1085 0.2807 0.2192 0.9344 0.5139 0.7879 -0.3392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0546 0.0207 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.333 2.773 4.559</vector3>
                     <vector3 dictRef="g:coupling.g">-2.617 0.99 1.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.446 0.925 1.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7736 -0.5662 -0.2844 0.3544 0.7588 -0.5465 0.5253 0.322 0.7877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0026 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.815 -1.37 5.185</vector3>
                     <vector3 dictRef="g:coupling.g">-1.361 -0.489 1.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.272 -0.457 1.73</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.785 -0.6114 -0.1002 0.3203 0.262 0.9104 0.5303 0.7467 -0.4015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0542 0.0212 0.033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.277 2.846 4.43</vector3>
                     <vector3 dictRef="g:coupling.g">-2.597 1.016 1.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.427 0.949 1.478</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">-0.5542 0.8324 -0.0036 0.743 0.4966 0.4487 -0.3753 -0.2459 0.8937</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0026 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.35 -1.367 6.718</vector3>
                     <vector3 dictRef="g:coupling.g">-1.909 -0.488 2.397</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.785 -0.456 2.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.333 0.2172 0.9176 0.5218 0.7681 -0.3712 0.7854 -0.6024 -0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0559 -0.0451 0.101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.5 -6.05 13.549</vector3>
                     <vector3 dictRef="g:coupling.g">-2.676 -2.159 4.835</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.502 -2.018 4.52</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">0.7158 -0.6593 -0.23 0.4503 0.184 0.8737 0.5337 0.729 -0.4286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -9.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.633 -0.487 2.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.583 -0.174 0.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.163 0.707</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">0.7846 -0.6176 0.0545 0.1988 0.3339 0.9214 0.5873 0.7121 -0.3848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.635 -1.132 2.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.583 -0.404 0.987</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.378 0.923</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3195 0.2723 0.9076 0.7864 -0.6106 -0.0936 0.5287 0.7436 -0.4092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0012 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.414 -0.623 5.037</vector3>
                     <vector3 dictRef="g:coupling.g">-1.575 -0.222 1.797</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.472 -0.208 1.68</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">-0.2559 0.6966 0.6703 0.8375 0.506 -0.2061 0.4827 -0.5086 0.7129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1615 0.0317 0.1298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.677 4.253 17.424</vector3>
                     <vector3 dictRef="g:coupling.g">-7.735 1.518 6.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.231 1.419 5.812</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">0.5216 0.6315 -0.5737 0.842 -0.2725 0.4656 -0.1376 0.7259 0.6739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1028 -0.0871 0.1899</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.799 -11.69 25.489</vector3>
                     <vector3 dictRef="g:coupling.g">-4.924 -4.171 9.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.603 -3.9 8.502</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7778 0.5258 -0.3442 0.5958 -0.4427 0.6701 -0.2 0.7263 0.6576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1026 -0.0843 0.1869</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.765 -11.313 25.078</vector3>
                     <vector3 dictRef="g:coupling.g">-4.912 -4.037 8.948</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.591 -3.774 8.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2046 0.7039 0.6801 0.9561 0.2926 -0.0151 0.2096 -0.6472 0.7329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1007 0.0439 0.0568</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.513 5.892 7.621</vector3>
                     <vector3 dictRef="g:coupling.g">-4.822 2.102 2.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.507 1.965 2.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5447 0.7893 -0.2833 0.0889 0.3902 0.9164 0.8339 0.474 -0.2828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0061 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.588 -3.243 6.831</vector3>
                     <vector3 dictRef="g:coupling.g">-1.28 -1.157 2.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.197 -1.082 2.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2292 0.699 0.6773 0.8209 0.5128 -0.2514 0.523 -0.4984 0.6914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1014 0.0429 0.0585</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.604 5.754 7.85</vector3>
                     <vector3 dictRef="g:coupling.g">-4.854 2.053 2.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.538 1.919 2.618</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2446 0.7736 0.5846 0.9638 0.26 0.0593 0.1061 -0.5779 0.8092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 0.0042 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.847 2.223 5.624</vector3>
                     <vector3 dictRef="g:coupling.g">-2.8 0.793 2.007</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.618 0.741 1.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8935 0.429 -0.1327 0.3831 -0.5742 0.7236 -0.2342 0.6973 0.6774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1119 -0.0976 0.2095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.019 -13.094 28.113</vector3>
                     <vector3 dictRef="g:coupling.g">-5.359 -4.672 10.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.01 -4.368 9.378</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">-0.2931 0.6879 0.664 0.9547 0.2474 0.1652 0.0506 -0.6823 0.7293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0022 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.175 -1.184 3.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.776 -0.422 1.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.725 -0.395 1.12</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">-0.2214 0.7101 0.6684 0.8236 0.5032 -0.2617 0.5222 -0.4925 0.6962</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0033 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.424 -1.774 4.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.865 -0.633 1.498</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.809 -0.592 1.4</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">0.9178 0.3867 -0.0898 -0.229 0.7004 0.676 0.3243 -0.5999 0.7314</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 -0.0011 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.336 -0.612 8.948</vector3>
                     <vector3 dictRef="g:coupling.g">-2.975 -0.218 3.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.781 -0.204 2.985</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">-0.3233 -0.4986 0.8043 0.3563 0.7232 0.5916 0.8767 -0.4778 0.0562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1053 -0.0569 0.1622</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.762 -12.299 35.061</vector3>
                     <vector3 dictRef="g:coupling.g">-8.122 -4.389 12.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.593 -4.103 11.695</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31787.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Apr  1 20:59:32 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-10.32181 -10.31970 -10.31927 -10.31892 -10.31851 -10.31843 -10.31654 -10.31349 -10.31310 -10.31165 -10.31099 -10.31017 -10.30973 -10.30519 -10.30363 -10.30315 -10.30313 -10.30215 -10.30168 -10.30138 -10.30083 -10.30051 -10.30029 -8.02142 -6.76430 -5.97672 -5.97045 -5.96761 -4.91713 -4.91500 -4.91485 -1.04270 -0.97013 -0.96194 -0.95343 -0.95051 -0.89536 -0.86133 -0.85093 -0.85006 -0.84744 -0.84367 -0.83933 -0.83558 -0.81627 -0.75779 -0.72610 -0.70712 -0.70438 -0.70344 -0.69692 -0.69607 -0.68545 -0.66682 -0.64179 -0.62086 -0.61709 -0.60963 -0.58502 -0.56709 -0.55679 -0.55438 -0.54963 -0.54461 -0.53995 -0.53484 -0.52978 -0.52627 -0.51756 -0.51555 -0.51439 -0.51122 -0.50500 -0.50291 -0.48745 -0.48304 -0.47071 -0.46534 -0.46293 -0.45449 -0.44645 -0.44287 -0.43573 -0.43396 -0.43048 -0.42326 -0.42254 -0.41461 -0.38344 -0.36425 -0.35500 -0.34847 -0.34788 -0.34387 -0.33939 -0.33634 -0.33261 -0.31614 -0.31248 -0.23123</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="395">0.02349 0.02823 0.04191 0.04526 0.05219 0.05690 0.06517 0.09543 0.12796 0.14171 0.14333 0.15175 0.15681 0.16100 0.16870 0.17907 0.18870 0.19222 0.19407 0.20106 0.20403 0.20728 0.21283 0.21672 0.22173 0.22548 0.23130 0.23417 0.23910 0.24392 0.24513 0.24748 0.25254 0.25467 0.26227 0.28311 0.30859 0.31452 0.32590 0.33650 0.34912 0.35217 0.35532 0.36107 0.36392 0.36662 0.37028 0.37205 0.37717 0.38191 0.38318 0.39225 0.39502 0.40319 0.41224 0.42072 0.43050 0.43854 0.44400 0.44671 0.45264 0.46362 0.47452 0.47568 0.48663 0.48873 0.49451 0.50235 0.50631 0.51127 0.51385 0.52293 0.52451 0.52789 0.53149 0.53283 0.53925 0.54317 0.54993 0.55329 0.55980 0.56193 0.56431 0.56649 0.57044 0.57194 0.57324 0.57843 0.58188 0.58501 0.58920 0.59653 0.60645 0.61015 0.61821 0.61898 0.63754 0.64332 0.64692 0.65353 0.65909 0.66373 0.67018 0.68012 0.68463 0.68871 0.69139 0.69475 0.70436 0.71060 0.71911 0.72447 0.72578 0.73108 0.73394 0.73767 0.74081 0.74333 0.74522 0.74917 0.75328 0.75480 0.75650 0.76285 0.76780 0.77737 0.77878 0.78257 0.78496 0.78741 0.79360 0.79669 0.80130 0.80763 0.80861 0.81149 0.81498 0.81999 0.82308 0.82942 0.83153 0.83260 0.83746 0.84147 0.84691 0.85102 0.85776 0.85889 0.86174 0.86316 0.87502 0.88377 0.88626 0.89199 0.89792 0.90493 0.90871 0.92107 0.93592 0.93801 0.94623 0.95033 0.95818 0.97052 0.98872 0.99674 1.00286 1.01599 1.01656 1.03142 1.03807 1.04743 1.05135 1.06065 1.06605 1.07807 1.09255 1.11406 1.14096 1.15561 1.16295 1.16483 1.17533 1.18478 1.20491 1.22154 1.23335 1.24642 1.25827 1.26710 1.28124 1.28458 1.29127 1.29709 1.30070 1.31367 1.31819 1.32469 1.32670 1.33307 1.33464 1.34208 1.34671 1.34871 1.35791 1.35987 1.36213 1.36723 1.37548 1.37931 1.38652 1.38932 1.39640 1.40618 1.41320 1.41843 1.43103 1.44305 1.44822 1.45880 1.47944 1.57735 1.60036 1.61159 1.61315 1.63008 1.65258 1.65851 1.67718 1.74321 1.75003 1.75106 1.75922 1.76385 1.77165 1.77594 1.78027 1.78822 1.79196 1.79646 1.79955 1.81202 1.81403 1.81638 1.82208 1.83064 1.83223 1.83616 1.83697 1.84180 1.84294 1.84569 1.85046 1.85194 1.85370 1.85919 1.86217 1.86795 1.87126 1.88242 1.88742 1.88978 1.89957 1.90555 1.91343 1.92345 1.92980 1.93477 1.94014 1.94616 1.95715 1.96939 1.98447 2.00960 2.02475 2.02891 2.03135 2.03216 2.03458 2.03958 2.05191 2.05735 2.06053 2.06584 2.07164 2.07500 2.08050 2.08402 2.08711 2.09504 2.09756 2.10502 2.12286 2.14950 2.15651 2.18282 2.19345 2.19876 2.20207 2.21188 2.22475 2.22946 2.23242 2.23698 2.23947 2.24251 2.25053 2.25996 2.26257 2.27271 2.28350 2.31703 2.32378 2.35444 2.35807 2.36445 2.36727 2.37210 2.37449 2.37726 2.38100 2.38504 2.38920 2.39586 2.39838 2.40120 2.40894 2.41515 2.42466 2.42948 2.43377 2.43634 2.44942 2.45664 2.47184 2.48383 2.50159 2.50843 2.55062 2.60586 2.61110 2.61713 2.65713 2.66804 2.67615 2.69001 2.69533 2.70244 2.70795 2.71111 2.71570 2.71882 2.71985 2.72143 2.72873 2.75976 2.79857 2.81015 2.81436 2.81587 2.81910 2.82374 2.82448 2.82914 2.84260 2.84908 2.89975 2.91421 2.95004 2.95580 2.96006 2.96508 2.96691 2.97243 2.97891 2.98657 2.99778 3.02644 3.10612 3.11658 3.13525 3.16985 3.17788 3.19727 3.20201 3.23083 3.24025 3.28341 3.28836 3.33685 3.42020 3.68414 3.69193 3.71691 3.73005</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="103">-88.96684 -77.31777 -14.47574 -10.34210 -10.32362 -10.32176 -10.31981 -10.31964 -10.31952 -10.31928 -10.31834 -10.31655 -10.31346 -10.31311 -10.31165 -10.31100 -10.31015 -10.30970 -10.30378 -10.30268 -10.30241 -10.30207 -10.30187 -10.30122 -10.30116 -10.30074 -10.30072 -10.29798 -8.02008 -6.76415 -5.97481 -5.96709 -5.96663 -4.91672 -4.91505 -4.91478 -1.00823 -0.96846 -0.96178 -0.94871 -0.94579 -0.88992 -0.85404 -0.85065 -0.84893 -0.84715 -0.84059 -0.83670 -0.83331 -0.80982 -0.74256 -0.72145 -0.70613 -0.70374 -0.69797 -0.69603 -0.69431 -0.68310 -0.66236 -0.63717 -0.61994 -0.61128 -0.60454 -0.58012 -0.56278 -0.55431 -0.54882 -0.54659 -0.54373 -0.53513 -0.53308 -0.52678 -0.51998 -0.51533 -0.51475 -0.50966 -0.50637 -0.50358 -0.50137 -0.48071 -0.47821 -0.46524 -0.46087 -0.45864 -0.44354 -0.43962 -0.43747 -0.43494 -0.42967 -0.42676 -0.42118 -0.41842 -0.40412 -0.35436 -0.34858 -0.34736 -0.34303 -0.33775 -0.33471 -0.33125 -0.32730 -0.31323 -0.30742</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="397">-0.07465 -0.01792 0.02604 0.02989 0.04402 0.05227 0.05483 0.06094 0.07052 0.11946 0.12997 0.14325 0.14673 0.15671 0.16099 0.16415 0.16948 0.17948 0.18951 0.19317 0.19516 0.20182 0.20564 0.20924 0.21436 0.21810 0.22342 0.22889 0.23190 0.23485 0.23990 0.24484 0.24561 0.24929 0.25463 0.25873 0.27071 0.28549 0.31724 0.32024 0.33151 0.33835 0.35341 0.35480 0.35903 0.36276 0.36556 0.36700 0.37202 0.37286 0.37794 0.38358 0.38476 0.39423 0.39661 0.40486 0.41906 0.42381 0.43217 0.43940 0.44563 0.44992 0.45500 0.46596 0.47636 0.48013 0.48804 0.49223 0.49666 0.50425 0.50842 0.51275 0.51700 0.52397 0.52661 0.53082 0.53433 0.53640 0.54215 0.54472 0.55244 0.55519 0.56064 0.56370 0.56545 0.56760 0.57301 0.57355 0.57500 0.57970 0.58498 0.58714 0.59160 0.59946 0.60906 0.61528 0.62046 0.62157 0.63797 0.64382 0.64865 0.65459 0.66165 0.66660 0.67172 0.68178 0.68667 0.69176 0.69512 0.69701 0.70973 0.71349 0.72128 0.72557 0.72767 0.73201 0.73560 0.73891 0.74185 0.74411 0.74619 0.75063 0.75502 0.75627 0.75832 0.76518 0.76958 0.77902 0.78029 0.78412 0.78691 0.78884 0.79617 0.79946 0.80332 0.80866 0.81065 0.81239 0.81724 0.82166 0.82475 0.83142 0.83324 0.83506 0.83928 0.84217 0.84860 0.85216 0.85936 0.86293 0.86516 0.86785 0.87782 0.88663 0.88836 0.89516 0.90061 0.90782 0.91083 0.92329 0.93853 0.94024 0.95137 0.95288 0.96077 0.97262 0.99325 0.99866 1.00604 1.01815 1.02002 1.03334 1.03884 1.04872 1.05515 1.06378 1.06732 1.08195 1.09731 1.11731 1.14491 1.15765 1.16490 1.16864 1.17847 1.18993 1.20829 1.22482 1.23902 1.25187 1.26543 1.26796 1.28461 1.28795 1.29564 1.29873 1.30560 1.31499 1.31897 1.32556 1.32771 1.33509 1.33624 1.34396 1.34777 1.35186 1.36052 1.36152 1.36375 1.36860 1.37672 1.38060 1.38725 1.39033 1.39854 1.40855 1.41615 1.42092 1.43588 1.44665 1.45109 1.46277 1.48355 1.58562 1.60228 1.61338 1.61436 1.63162 1.65942 1.66070 1.67952 1.74454 1.75077 1.75533 1.76016 1.76509 1.77291 1.77689 1.78125 1.78966 1.79282 1.79729 1.80191 1.81352 1.81618 1.81736 1.82443 1.83110 1.83384 1.83772 1.83908 1.84294 1.84533 1.84645 1.85144 1.85282 1.85572 1.86072 1.86300 1.87133 1.87544 1.88525 1.89084 1.89338 1.90065 1.90669 1.91474 1.92430 1.93158 1.93594 1.94113 1.94707 1.95843 1.97017 1.99321 2.01285 2.02674 2.03074 2.03200 2.03272 2.03659 2.04211 2.05680 2.06014 2.06191 2.06646 2.07259 2.07595 2.08218 2.08567 2.08879 2.09963 2.10136 2.10893 2.12377 2.15388 2.16276 2.18334 2.19787 2.20112 2.20457 2.22263 2.22806 2.23071 2.23443 2.23975 2.24154 2.24441 2.25442 2.26206 2.26428 2.27702 2.28496 2.31928 2.35073 2.35848 2.36358 2.36837 2.36907 2.37531 2.37767 2.38170 2.38369 2.38633 2.39534 2.39962 2.40214 2.40698 2.41392 2.41781 2.42592 2.43035 2.43583 2.43860 2.45044 2.45811 2.47725 2.49004 2.51546 2.52992 2.57224 2.60606 2.61201 2.62151 2.66666 2.67709 2.68322 2.69092 2.69595 2.70389 2.70958 2.71488 2.71869 2.71943 2.72007 2.72495 2.73245 2.76510 2.80643 2.81059 2.81477 2.81615 2.81930 2.82480 2.82939 2.83043 2.84976 2.86225 2.90113 2.91504 2.95113 2.95699 2.96088 2.96544 2.96811 2.97384 2.98082 2.98835 3.00606 3.03688 3.10649 3.11668 3.14347 3.17609 3.18095 3.19743 3.20234 3.23398 3.24346 3.28355 3.28849 3.34089 3.42759 3.68424 3.69200 3.71845 3.73185</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">4.65783387e-01 6.71006148e-01 -2.14651190e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">4.33208076e+02 5.58646388e+01 4.70238535e+02 2.35798340e+01 -8.48323454e+01 4.31562839e+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">-8.8614 -6.7667 -0.0022 -0.0020 -0.0018 6.3375 14.8448 31.2553 33.4090</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">12.3130 30.8561 33.2048 35.8834 49.3842 63.4150 67.6171 71.5478 84.6919 95.5963 123.6961 130.2560 149.3646 180.6791 225.4033 229.8903 232.5806 257.0698 272.9606 305.2753 317.8285 356.9506 412.4133 417.3530 419.1911 423.0709 432.9792 451.1323 461.7811 494.1160 507.3674 518.7053 547.2854 603.7013 620.4705 628.9492 630.1341 632.0011 633.3570 645.9260 684.7879 712.6930 722.6272 722.9646 726.2240 733.7990 741.0515 771.8181 778.9355 783.6203 790.0303 806.1578 860.2508 876.1311 882.4267 884.1638 930.2253 937.1129 961.6049 971.2272 974.9725 1000.8474 1013.6475 1014.4122 1017.2019 1017.9381 1021.9209 1027.5389 1028.3963 1032.1330 1040.1184 1052.0111 1052.1264 1057.1309 1057.8576 1058.8899 1059.6121 1106.0187 1107.9064 1109.5698 1122.8593 1135.5754 1148.0380 1163.8599 1165.7150 1166.3781 1168.8041 1170.7934 1188.9572 1192.0411 1195.1748 1205.9403 1304.2297 1314.9529 1321.5865 1328.7243 1337.3664 1358.7693 1364.4873 1366.2879 1367.8153 1368.5920 1476.1993 1477.6941 1480.1051 1491.3234 1520.4298 1521.6042 1525.2506 1528.5051 1630.9910 1651.9615 1653.7458 1662.6314 1665.5386 1676.3933 1679.5650 1681.1679 3202.3250 3202.7866 3203.6243 3208.3227 3209.6169 3210.6996 3211.7750 3213.4849 3219.2570 3220.1247 3221.1949 3224.1409 3226.0649 3226.7199 3228.8049 3230.4414 3232.9372 3233.8129 3237.5420 3239.4727</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.323307</scalar>
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                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-1757.280577</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-1757.279633</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-1757.361749</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">2.183</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.829</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.770</scalar>
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                     <list cmlx:templateRef="vib">
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">91.045</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.598</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.348</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.110</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.779</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.542</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.042</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.321</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.915</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.859</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.388</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.429</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.420</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.882</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.398</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.810</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.820</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.761</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.436E-10</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.084E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3807221</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4044787</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1757.2805773</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1757.2796331</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9229693,0.9420145,-5.8649838,13.9654856,-4.3002536,4.0567359</scalar>
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