<?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="2.72682" y3="0.82543" z3="0.5992"/>
                  <atom elementType="C" id="a2" x3="3.91423" y3="0.4815" z3="1.25647"/>
                  <atom elementType="C" id="a3" x3="2.72936" y3="1.86416" z3="-0.3391"/>
                  <atom elementType="C" id="a4" x3="5.09565" y3="1.16341" z3="0.96966"/>
                  <atom elementType="H" id="a5" x3="3.90624" y3="-0.3183" z3="2.00113"/>
                  <atom elementType="C" id="a6" x3="3.91326" y3="2.54276" z3="-0.62586"/>
                  <atom elementType="H" id="a7" x3="1.8014" y3="2.1479" z3="-0.84069"/>
                  <atom elementType="C" id="a8" x3="5.09583" y3="2.19272" z3="0.02733"/>
                  <atom elementType="H" id="a9" x3="6.0189" y3="0.89365" z3="1.4876"/>
                  <atom elementType="H" id="a10" x3="3.91102" y3="3.35365" z3="-1.35795"/>
                  <atom elementType="H" id="a11" x3="6.0217" y3="2.7282" z3="-0.19623"/>
                  <atom elementType="C" id="a12" x3="1.1673" y3="-1.4787" z3="-0.23223"/>
                  <atom elementType="C" id="a13" x3="1.02148" y3="-2.78844" z3="0.23242"/>
                  <atom elementType="C" id="a14" x3="1.21733" y3="-1.22825" z3="-1.60898"/>
                  <atom elementType="C" id="a15" x3="0.91076" y3="-3.84222" z3="-0.67434"/>
                  <atom elementType="H" id="a16" x3="0.98277" y3="-2.97081" z3="1.30865"/>
                  <atom elementType="C" id="a17" x3="1.10619" y3="-2.28269" z3="-2.5125"/>
                  <atom elementType="H" id="a18" x3="1.33741" y3="-0.20728" z3="-1.98151"/>
                  <atom elementType="C" id="a19" x3="0.94964" y3="-3.58967" z3="-2.04532"/>
                  <atom elementType="H" id="a20" x3="0.78972" y3="-4.86413" z3="-0.30756"/>
                  <atom elementType="H" id="a21" x3="1.14136" y3="-2.08497" z3="-3.58631"/>
                  <atom elementType="H" id="a22" x3="0.85965" y3="-4.4151" z3="-2.75559"/>
                  <atom elementType="N" id="a23" x3="0.00759" y3="0.96466" z3="0.62981"/>
                  <atom elementType="C" id="a24" x3="-1.22814" y3="0.68837" z3="0.42458"/>
                  <atom elementType="C" id="a25" x3="-1.79077" y3="-0.69697" z3="0.50396"/>
                  <atom elementType="C" id="a26" x3="-2.26075" y3="-1.32479" z3="-0.6567"/>
                  <atom elementType="C" id="a27" x3="-1.80079" y3="-1.38699" z3="1.72032"/>
                  <atom elementType="C" id="a28" x3="-2.7083" y3="-2.6421" z3="-0.6041"/>
                  <atom elementType="H" id="a29" x3="-2.25567" y3="-0.78493" z3="-1.60664"/>
                  <atom elementType="C" id="a30" x3="-2.27516" y3="-2.69709" z3="1.7722"/>
                  <atom elementType="H" id="a31" x3="-1.4170" y3="-0.90477" z3="2.62049"/>
                  <atom elementType="C" id="a32" x3="-2.71992" y3="-3.32861" z3="0.6117"/>
                  <atom elementType="H" id="a33" x3="-3.0510" y3="-3.13519" z3="-1.51645"/>
                  <atom elementType="H" id="a34" x3="-2.28479" y3="-3.23061" z3="2.72528"/>
                  <atom elementType="H" id="a35" x3="-3.07673" y3="-4.36035" z3="0.65284"/>
                  <atom elementType="C" id="a36" x3="-2.15869" y3="1.79997" z3="0.07646"/>
                  <atom elementType="C" id="a37" x3="-3.54873" y3="1.61402" z3="0.07481"/>
                  <atom elementType="C" id="a38" x3="-1.64003" y3="3.06675" z3="-0.23577"/>
                  <atom elementType="C" id="a39" x3="-4.40113" y3="2.67187" z3="-0.23807"/>
                  <atom elementType="H" id="a40" x3="-3.9721" y3="0.64091" z3="0.32993"/>
                  <atom elementType="C" id="a41" x3="-2.49126" y3="4.11877" z3="-0.55309"/>
                  <atom elementType="H" id="a42" x3="-0.55836" y3="3.21073" z3="-0.22337"/>
                  <atom elementType="C" id="a43" x3="-3.87503" y3="3.92316" z3="-0.55544"/>
                  <atom elementType="H" id="a44" x3="-5.48207" y3="2.51605" z3="-0.23111"/>
                  <atom elementType="H" id="a45" x3="-2.07631" y3="5.0987" z3="-0.79936"/>
                  <atom elementType="H" id="a46" x3="-4.54371" y3="4.75089" z3="-0.80337"/>
                  <atom elementType="P" id="a47" x3="1.24179" y3="-0.13691" z3="0.99941"/>
                  <atom elementType="O" id="a48" x3="1.25635" y3="-0.65456" z3="2.40876"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H20NOP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">361.24736099999984</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.O.P.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;48;47;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7268,.8254,.5992;3.9142,.4815,1.2565;2.7294,1.8642,-.3391;5.0957,1.1634,.9697;3.9062,-.3183,2.0011;3.9133,2.5428,-.6259;1.8014,2.1479,-.8407;5.0958,2.1927,.0273;6.0189,.8937,1.4876;3.911,3.3537,-1.3579;6.0217,2.7282,-.1962;1.1673,-1.4787,-.2322;1.0215,-2.7884,.2324;1.2173,-1.2283,-1.609;.9108,-3.8422,-.6743;.9828,-2.9708,1.3087;1.1062,-2.2827,-2.5125;1.3374,-.2073,-1.9815;.9496,-3.5897,-2.0453;.7897,-4.8641,-.3076;1.1414,-2.085,-3.5863;.8597,-4.4151,-2.7556;.0076,.9647,.6298;-1.2281,.6884,.4246;-1.7908,-.697,.504;-2.2607,-1.3248,-.6567;-1.8008,-1.387,1.7203;-2.7083,-2.6421,-.6041;-2.2557,-.7849,-1.6066;-2.2752,-2.6971,1.7722;-1.417,-.9048,2.6205;-2.7199,-3.3286,.6117;-3.051,-3.1352,-1.5165;-2.2848,-3.2306,2.7253;-3.0767,-4.3604,.6528;-2.1587,1.8,.0765;-3.5487,1.614,.0748;-1.64,3.0667,-.2358;-4.4011,2.6719,-.2381;-3.9721,.6409,.3299;-2.4913,4.1188,-.5531;-.5584,3.2107,-.2234;-3.875,3.9232,-.5554;-5.4821,2.516,-.2311;-2.0763,5.0987,-.7994;-4.5437,4.7509,-.8034;1.2418,-.1369,.9994;1.2564,-.6546,2.4088;</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-147682.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=31-3_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 16</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 15.9949146</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">1.4001 1.3998 1.8143 1.3939 1.0928 1.3944 1.0923 1.3955 1.0924 1.3956 1.0925 1.0927 1.3973 1.4002 1.8229 1.3946 1.0923 1.393 1.0934 1.3946 1.0925 1.3968 1.0924 1.0927 1.2828 1.6951 1.4973 1.4909 1.4008 1.3985 1.3923 1.0926 1.3943 1.0909 1.3963 1.0922 1.3941 1.0923 1.0925 1.4024 1.404 1.3941 1.0915 1.39 1.0913 1.394 1.0921 1.3975 1.0923 1.0926 1.5015</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">119.6983 117.4088 122.8857 120.1352 119.5689 120.2937 120.035 119.935 120.0282 119.9918 119.8635 120.1439 120.0747 119.8212 120.1027 120.0621 119.9818 119.9555 119.889 118.0036 122.0869 120.0211 119.1987 120.7754 119.9656 120.3924 119.641 120.0089 119.8226 120.1681 120.0188 119.8663 120.115 120.0917 119.9955 119.9127 126.6069 123.5573 118.5573 117.8834 119.7895 120.3514 119.8104 120.0409 119.8257 120.1213 119.8948 119.8058 120.2861 120.0514 119.7657 120.1829 120.2133 119.6309 120.1514 119.9652 119.9898 120.0449 121.3362 119.6087 119.0468 120.3769 120.1596 119.4599 120.4925 118.8603 120.6471 120.0967 119.7009 120.2023 120.0545 119.8566 120.0888 119.9302 120.0475 120.0221 105.9527 101.7225 112.4569 107.5343 112.3847 115.8343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">-0.515 178.9533 178.5406 -1.9911 0.6404 -178.877 -178.3612 2.1214 -92.9888 154.7188 30.1541 86.0343 -26.258 -150.8228 0.1081 179.7935 -179.3563 0.3292 -0.3599 -179.9313 179.1571 -0.4143 0.1755 179.9042 -179.509 0.2196 -0.0495 -179.7782 179.5207 -0.208 -0.7275 -179.9395 177.6605 -1.5516 0.7418 -179.6235 -177.5782 2.0565 128.3648 -123.46 5.1764 -53.2848 54.8903 -176.4733 0.196 -179.5647 179.3954 -0.3653 -0.2247 179.7518 -179.8622 0.1144 0.3229 -179.8037 -179.9172 -0.0438 -0.3082 179.8183 179.7153 -0.1582 0.9985 -178.4695 161.7146 50.6182 -76.0157 -112.5795 64.8784 66.8919 -115.6503 -168.4278 10.5195 12.0738 -168.9789 176.0327 -2.7013 -1.439 179.827 -177.3037 1.3705 0.1536 178.8277 1.5633 -178.5133 -179.7065 0.2169 1.009 -179.754 -177.6587 1.5783 -0.4009 179.6467 179.676 -0.2764 -0.8889 179.0634 179.8781 -0.1696 179.2152 -0.0974 0.2621 -179.0504 -179.5125 0.395 -0.541 179.3665 0.1708 -179.6933 179.4881 -0.376 0.3862 -179.6867 -179.5196 0.4074 -0.3307 179.8214 179.5328 -0.3152 0.053 179.9009 -179.8739 -0.0259</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 51 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">0.00326 0.00366 0.00559 0.01280 0.01369 0.01446 0.01536 0.01737 0.01943 0.01958 0.02016 0.02049 0.02084 0.02117 0.02132 0.02140 0.02143 0.02144 0.02145 0.02148 0.02150 0.02154 0.02155 0.02156 0.02158 0.02160 0.02163 0.02165 0.02165 0.02171 0.02173 0.02181 0.02184 0.02188 0.02217 0.02234 0.02263 0.02302 0.02346 0.02408 0.02626 0.02731 0.05578 0.07385 0.10416 0.12354 0.13324 0.15043 0.15660 0.15896 0.15916 0.15962 0.15983 0.15989 0.15998 0.16001 0.16002 0.16004 0.16006 0.16008 0.16014 0.16025 0.16068 0.16083 0.16138 0.16197 0.16265 0.18868 0.19902 0.21057 0.21867 0.21935 0.21996 0.22017 0.22038 0.22089 0.22159 0.22184 0.22523 0.23161 0.23674 0.23738 0.24076 0.24934 0.26143 0.26973 0.27377 0.30076 0.31991 0.34277 0.34503 0.34507 0.34508 0.34520 0.34526 0.34529 0.34531 0.34532 0.34537 0.34544 0.34551 0.34553 0.34560 0.34570 0.34638 0.34700 0.34837 0.35210 0.35436 0.37201 0.40497 0.41536 0.42013 0.42163 0.42210 0.42264 0.42432 0.42802 0.43706 0.45026 0.45650 0.45799 0.45939 0.46047 0.46098 0.46138 0.46246 0.46333 0.46376 0.46534 0.46637 0.46766 0.46845 0.47156 0.48592 0.49167 0.71137 0.76473</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.44993175e-10</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">120.2542 116.6752 122.942 119.7626 119.6466 120.5894 119.6876 120.5458 119.7663 119.979 119.8149 120.2059 120.0421 119.809 120.1485 120.2702 119.877 119.8526 120.076 117.1233 122.8001 119.8762 119.7455 120.3767 119.7297 120.1713 120.0957 119.9919 119.8193 120.1879 120.1014 119.7563 120.1411 120.2184 119.9063 119.8742 121.4058 118.8771 114.6096 126.4893 121.9632 120.3199 117.6651 120.807 119.9057 119.2731 120.9558 119.9037 119.1273 120.7231 119.304 119.969 120.5802 119.3601 120.0591 119.2512 120.3685 120.379 121.3123 120.1485 118.3657 120.54 119.7996 119.6266 120.749 119.3735 119.8774 120.5007 119.4282 120.0631 120.3243 119.543 120.1327 119.5168 120.2196 120.2626 110.1678 99.0366 113.5357 102.0426 114.1169 116.4423</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">0.5575 -179.8736 -175.4407 4.1281 -0.2891 179.8827 175.4495 -4.3786 -152.4614 101.0709 -23.0592 31.6577 -74.8099 161.0599 -0.2143 179.618 -179.779 0.0533 -0.3216 179.9095 179.5079 -0.261 -0.3962 179.7369 179.7721 -0.0947 0.6662 -179.4669 -179.5657 0.3012 0.898 -178.6392 -179.3804 1.0824 -0.8731 178.4713 179.4217 -1.2339 102.8846 -152.6707 -26.2034 -77.402 27.0426 153.5099 -0.3409 179.984 179.1934 -0.4817 0.2928 179.8995 -179.0522 0.5546 -0.2397 -179.8547 179.4342 -0.1808 0.2637 179.8788 -179.3415 0.2736 -93.9144 87.7516 -87.6761 159.3141 34.375 -161.9794 15.3436 16.1365 -166.5405 -141.9935 33.1412 39.8211 -145.0442 178.8882 0.2655 1.4972 -177.1255 -178.751 2.5824 -1.3152 -179.9818 -0.6651 -179.9542 177.9662 -1.3229 0.2953 -179.4327 178.9721 -0.7559 -0.3975 -179.9736 178.8869 -0.6892 0.5816 -179.8423 -179.6924 -0.1163 175.9439 -1.9328 0.7249 -177.1518 -175.7311 4.3813 -0.4545 179.6578 -0.5564 -179.5289 177.324 -1.6485 0.0111 -179.944 179.8982 -0.057 0.0996 -179.552 179.0655 -0.586 0.1723 179.8238 -179.8727</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">-0.0420097866</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="2.72682" y3="0.82543" z3="0.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="3.91423" y3="0.4815" z3="1.25647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.72936" y3="1.86416" z3="-0.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="5.09565" y3="1.16341" z3="0.96966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="3.90624" y3="-0.3183" z3="2.00113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.91326" y3="2.54276" z3="-0.62586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.8014" y3="2.1479" z3="-0.84069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.09583" y3="2.19272" z3="0.02733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="6.0189" y3="0.89365" z3="1.4876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="3.91102" y3="3.35365" z3="-1.35795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="6.0217" y3="2.7282" z3="-0.19623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.1673" y3="-1.4787" z3="-0.23223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.02148" y3="-2.78844" z3="0.23242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.21733" y3="-1.22825" z3="-1.60898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.91076" y3="-3.84222" z3="-0.67434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="0.98277" y3="-2.97081" z3="1.30865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="1.10619" y3="-2.28269" z3="-2.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.33741" y3="-0.20728" z3="-1.98151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="0.94964" y3="-3.58967" z3="-2.04532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="0.78972" y3="-4.86413" z3="-0.30756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="1.14136" y3="-2.08497" z3="-3.58631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.85965" y3="-4.4151" z3="-2.75559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a23" x3="0.00759" y3="0.96466" z3="0.62981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-1.22814" y3="0.68837" z3="0.42458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-1.79077" y3="-0.69697" z3="0.50396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-2.26075" y3="-1.32479" z3="-0.6567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-1.80079" y3="-1.38699" z3="1.72032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-2.7083" y3="-2.6421" z3="-0.6041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.25567" y3="-0.78493" z3="-1.60664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-2.27516" y3="-2.69709" z3="1.7722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-1.4170" y3="-0.90477" z3="2.62049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="-2.71992" y3="-3.32861" z3="0.6117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-3.0510" y3="-3.13519" z3="-1.51645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-2.28479" y3="-3.23061" z3="2.72528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.07673" y3="-4.36035" z3="0.65284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a36" x3="-2.15869" y3="1.79997" z3="0.07646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.54873" y3="1.61402" z3="0.07481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a38" x3="-1.64003" y3="3.06675" z3="-0.23577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.40113" y3="2.67187" z3="-0.23807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-3.9721" y3="0.64091" z3="0.32993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-2.49126" y3="4.11877" z3="-0.55309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-0.55836" y3="3.21073" z3="-0.22337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-3.87503" y3="3.92316" z3="-0.55544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.48207" y3="2.51605" z3="-0.23111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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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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                                 <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 elementType="C" id="a39" x3="-2.138478" y3="3.592449" z3="0.699259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.846576" y3="1.674879" z3="1.371928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-0.58694" y3="3.575081" z3="-1.148244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-0.10904" y3="1.642029" z3="-1.968571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-1.315919" y3="4.284711" z3="-0.191763">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.701041" y3="4.13741" z3="1.461094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="0.061355" y3="4.106377" z3="-1.849029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-1.239114" y3="5.372987" z3="-0.136946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a47" x3="0.863254" y3="-0.932653" z3="0.53647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a48" x3="0.341195" y3="-1.344211" z3="1.877325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H20NOP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">361.24736099999984</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/25C.N.O.P.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;48;47;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7369,.6555,.5562;1.4223,1.5332,1.6011;2.6209,1.0505,-.4546;1.9835,2.8076,1.6261;.7328,1.2139,2.3858;3.1831,2.3247,-.4205;2.8712,.3689,-1.271;2.8594,3.2039,.6144;1.7338,3.4949,2.4372;3.8742,2.6344,-1.2073;3.2953,4.2055,.6334;1.8722,-2.188,-.2794;2.532,-3.1103,.5426;2.0054,-2.2675,-1.672;3.3364,-4.0957,-.026;2.4066,-3.0571,1.6265;2.8113,-3.2562,-2.2339;1.4719,-1.5649,-2.3153;3.4776,-4.1667,-1.4125;3.8507,-4.8143,.6159;2.9141,-3.3196,-3.3194;4.1067,-4.9415,-1.857;-.3174,-.5777,-.6725;-1.5289,.0094,-.3477;-2.6712,-.8383,-.1049;-3.997,-.3387,-.1393;-2.4966,-2.2268,.1232;-5.0804,-1.181,.0755;-4.1758,.715,-.3588;-3.5885,-3.0593,.3328;-1.4909,-2.6506,.1572;-4.888,-2.545,.3172;-6.0923,-.7698,.0426;-3.4233,-4.1239,.5153;-5.7442,-3.2022,.485;-1.5106,1.4782,-.3258;-2.2336,2.2052,.6407;-.6809,2.1894,-1.2168;-2.1385,3.5924,.6993;-2.8466,1.6749,1.3719;-.5869,3.5751,-1.1482;-.109,1.642,-1.9686;-1.3159,4.2847,-.1918;-2.701,4.1374,1.4611;.0614,4.1064,-1.849;-1.2391,5.373,-.1369;.8633,-.9327,.5365;.3412,-1.3442,1.8773;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.400406 0.000000 1.399692 2.428055 0.000000 2.415963 1.392652 2.796969 0.000000 2.160445 1.092293 3.414588 2.163514 0.000000 2.414818 2.795239 1.393103 2.420912 3.887489 0.000000 2.169604 3.421034 1.092546 3.889503 4.319557 2.155379 0.000000 2.785223 2.414495 2.415923 1.395661 3.408791 1.395974 3.404676 0.000000 3.405960 2.155110 3.889051 1.092083 2.491495 3.411177 4.981581 2.161983 0.000000 3.405008 3.887370 2.155496 3.410784 4.979621 1.092138 2.478429 2.161699 4.313288 0.000000 3.877713 3.403729 3.404757 2.158825 4.311180 2.158844 4.304146 1.092503 2.489320 2.488315 0.000000 2.966876 4.193610 3.328585 5.347855 4.469331 4.701392 2.918784 5.553949 6.300424 5.303331 6.613287 0.000000 3.848895 4.890221 4.279585 6.041219 5.033252 5.557948 3.938197 6.323101 6.917799 6.153525 7.356077 1.400621 0.000000 3.685242 5.049611 3.587515 6.052655 5.495966 4.903235 2.803800 5.991099 7.082741 5.266644 6.991314 1.401182 2.427361 0.000000 5.046944 6.164102 5.213378 7.226033 6.386539 6.434357 4.658277 7.343176 8.139647 6.854175 8.327477 2.418118 1.393323 2.796940 0.000000 3.921445 4.694731 4.609716 5.879916 4.649703 5.810066 4.511002 6.358418 6.636184 6.525192 7.383856 2.161819 1.092438 3.415335 2.161986 0.000000 4.923444 6.290843 4.663676 7.235631 6.756003 5.879894 3.751317 7.060308 8.279972 6.073153 8.008275 2.417198 2.794345 1.393769 2.419768 3.886690 0.000000 3.639471 4.993854 3.409203 5.908868 5.510746 4.652654 2.605413 5.766217 6.946694 4.963146 6.731746 2.166456 3.417637 1.091930 3.888766 4.317252 2.158981 0.000000 5.491761 6.767188 5.373152 7.752817 7.135258 6.573371 4.578185 7.669181 8.749951 6.815782 8.620484 2.788582 2.415053 2.416887 1.395453 3.407919 1.395588 3.406965 0.000000 5.864345 6.867209 6.087213 7.912013 7.013787 7.244646 5.602282 8.079238 8.765931 7.668637 9.036890 3.407819 2.155864 3.889132 1.092209 2.488886 3.410192 4.980922 2.161709 0.000000 5.675140 7.070080 5.233610 7.928821 7.606567 6.350902 4.219356 7.617970 8.998284 6.390060 8.508615 3.406966 3.886500 2.155568 3.409823 4.978809 1.092182 2.483395 2.161310 4.312506 0.000000 6.539540 7.815740 6.330713 8.757162 8.202037 7.464158 5.483625 8.602935 9.759284 7.607233 9.514581 3.881134 3.404552 3.405799 2.158991 4.310032 2.158770 4.307402 1.092552 2.489388 2.488211 0.000000 2.692750 3.556947 3.366395 4.694455 3.696789 4.554247 3.379600 5.103797 5.519458 5.307922 6.134815 2.746318 4.001285 3.041420 5.113204 4.342048 4.404675 2.622033 5.275471 6.081291 4.996691 6.326025 0.000000 3.449690 3.850936 4.279819 4.905388 3.746815 5.250640 4.510310 5.512517 5.527254 6.068297 6.468605 4.049828 5.197772 4.407929 6.373910 5.365574 5.749712 3.918515 6.605947 7.289507 6.297119 7.651759 1.384878 0.000000 4.701075 5.029032 5.629988 6.160725 4.690680 6.661607 5.790992 6.887956 6.681563 7.491215 7.847521 4.742888 5.714480 5.135147 6.834349 5.805598 6.359001 4.751795 7.113072 7.672255 6.905518 8.114586 2.435243 1.443025 0.000000 5.860937 5.991868 6.769569 6.984433 5.581991 7.663369 6.996728 7.754266 7.360589 8.481601 8.626975 6.155297 7.125711 6.488388 8.240569 7.177348 7.697547 6.012309 8.493773 9.065767 8.170849 9.476637 3.725708 2.501230 1.417239 0.000000 5.139841 5.628469 6.104411 6.904677 5.233276 7.298676 6.123307 7.643310 7.482604 8.123400 8.670665 4.387482 5.122854 4.846927 6.126876 5.195238 5.898234 4.704649 6.466228 6.872107 6.505509 7.409074 2.846311 2.481677 1.417932 2.425938 0.000000 7.076680 7.209664 8.035599 8.258984 6.698251 8.990037 8.212358 9.086101 8.595077 9.817759 9.973805 7.034096 7.866986 7.378553 8.907735 7.872751 8.480451 6.985401 9.185147 9.656969 8.944887 10.113283 4.858915 3.769458 2.440088 1.388945 2.787827 0.000000 5.983388 5.987429 6.805685 6.801110 5.645909 7.533138 7.114211 7.525639 7.104172 8.319102 8.305699 6.709122 7.774369 6.987682 8.926740 7.842076 8.252621 6.397058 9.138673 9.795297 8.678144 10.141023 4.081230 2.739323 2.177377 1.091090 3.421463 2.145155 0.000000 6.496873 6.914283 7.487789 8.193825 6.414724 8.683807 7.486788 8.993392 8.701313 9.512217 10.012633 5.563526 6.124322 5.994817 7.011171 6.133066 6.898085 5.903670 7.362153 7.648628 7.462581 8.219123 4.227111 3.757842 2.442467 2.791265 1.388918 2.412447 3.881803 0.000000 4.637733 5.298671 5.565961 6.634801 4.984596 6.850820 5.494129 7.308159 7.305128 7.653664 8.374984 3.422737 4.067420 3.964495 5.042272 4.185026 4.959140 4.008835 5.426621 5.781393 5.651443 6.374839 2.522403 2.707777 2.178625 3.422510 1.091872 3.879542 4.336178 2.144205 0.000000 7.361426 7.622384 8.361108 8.807998 7.071275 9.455228 8.439142 9.651973 9.210019 10.292154 10.612996 6.795894 7.444989 7.180097 8.376356 7.428866 8.142070 6.952683 8.695104 9.033504 8.642830 9.559065 5.073480 4.272072 2.829372 2.422812 2.420303 1.398572 3.404711 1.397692 3.402534 0.000000 7.974484 8.012643 8.915251 8.973482 7.483882 9.788962 9.130553 9.810713 9.228801 10.605837 10.640931 8.096220 8.950290 8.411704 9.998340 8.942709 9.520440 7.963013 10.258602 10.749427 9.945886 11.181759 5.822164 4.645856 3.424968 2.146888 3.880548 1.092788 2.457415 3.405155 4.972292 2.162660 0.000000 7.033614 7.527343 8.015441 8.860650 7.018815 9.279202 7.937033 9.652837 9.398673 10.094342 10.701897 5.693956 6.041012 6.140138 6.781355 6.029928 6.868837 6.206776 7.165193 7.307363 7.450827 7.937099 4.861318 4.627850 3.427122 3.883935 2.147379 3.405856 4.974429 1.092680 2.456159 2.162741 4.312406 0.000000 8.417462 8.661879 9.430966 9.855739 8.066402 10.538604 9.490032 10.727323 10.226587 11.377336 11.687900 7.721516 8.276915 8.098289 9.138690 8.231586 8.977232 7.911648 9.464183 9.730228 9.457954 10.273744 6.138161 5.364296 3.921598 3.411978 3.410121 2.166456 4.303041 2.165775 4.301379 1.092234 2.496673 2.497372 0.000000 3.464278 3.509710 4.155635 4.217350 3.529274 4.770385 4.617802 4.791559 4.714680 5.577712 5.608473 4.988664 6.176699 5.310849 7.392676 6.302775 6.688335 4.702505 7.611012 8.320200 7.180411 8.666640 2.402182 1.469063 2.600338 3.085151 3.860140 4.469375 2.772478 5.033838 4.157000 5.292108 5.116748 5.978996 6.362860 0.000000 4.263000 3.839163 5.108706 4.372313 3.581535 5.520894 5.751921 5.189984 4.542148 6.395663 5.879545 6.083096 7.139673 6.581978 8.436226 7.084797 7.971197 6.056513 8.799610 9.289326 8.526638 9.874801 3.624954 2.508960 3.163859 3.192131 4.469840 4.459818 2.644209 5.444713 4.935986 5.451171 4.909008 6.441092 6.448898 1.408994 0.000000 3.367807 3.576938 3.574958 3.945031 3.991087 3.947547 3.991818 4.112934 4.570255 4.576882 4.826798 5.153547 6.442488 5.223784 7.553767 6.718848 6.548621 4.464950 7.598114 8.540841 6.906096 8.612802 2.843438 2.495362 3.790046 4.306846 4.959348 5.690747 3.888965 6.197047 5.096050 6.516708 6.294929 7.097727 7.589560 1.409980 2.420953 0.000000 4.864643 4.211046 5.517690 4.297142 4.092204 5.583912 6.274534 5.013642 4.245550 6.380104 5.468601 7.103347 8.171019 7.558725 9.466167 8.107659 8.944697 6.980001 9.808370 10.322339 9.458050 10.879555 4.752703 3.782349 4.534529 4.428512 5.858675 5.641787 3.681020 6.817790 6.299938 6.736079 5.923982 7.824704 7.695082 2.432127 1.391778 2.786448 0.000000 4.765815 4.277375 5.798251 4.967570 3.748670 6.323906 6.432993 5.955624 5.042562 7.262416 6.683673 6.317914 7.246759 6.953425 8.572236 7.074767 8.326401 6.537663 9.048316 9.355992 8.952036 10.126719 3.956063 2.732631 2.920224 2.768047 4.111579 3.850545 2.384032 4.903308 4.692906 4.804963 4.275343 5.889966 5.741839 2.169293 1.091669 3.414115 2.151968 0.000000 4.102338 3.970514 4.140664 3.859156 4.450411 4.038100 4.717328 3.888663 4.271747 4.559663 4.317761 6.325812 7.568473 6.413342 8.688685 7.787589 7.706686 5.658613 8.747882 9.653318 8.031681 9.750090 4.188631 3.773924 4.991073 5.288173 6.239036 6.656495 4.656530 7.430843 6.425027 7.622519 7.113766 8.371743 8.671562 2.434475 2.790737 1.390580 2.412641 3.881751 0.000000 3.279487 3.885758 3.177225 4.319580 4.455602 3.701451 3.314997 4.233503 5.122521 4.175033 4.993068 4.631203 5.988847 4.454628 6.968955 6.429231 5.708883 3.592178 6.849411 8.002697 5.965062 7.818399 2.578844 2.703489 4.023708 4.731410 5.004406 6.071406 4.470944 6.285305 4.985538 6.752413 6.757340 7.099263 7.825668 2.165620 3.411566 1.091708 3.878153 4.319041 2.153605 0.000000 4.801069 4.275846 5.101766 4.046297 4.502311 4.912745 5.833525 4.387604 4.103192 5.540095 4.685091 7.215845 8.368557 7.493629 9.586619 8.430042 8.835696 6.819014 9.792564 10.494679 9.246665 10.830528 4.987107 4.283486 5.299965 5.344857 6.625208 6.642038 4.577085 7.705443 6.946325 7.724281 6.958259 8.697417 8.724752 2.816495 2.420645 2.417502 1.396334 3.405770 1.396367 3.405492 0.000000 5.712965 4.878879 6.443781 4.872393 4.603614 6.438107 7.260546 5.701444 4.586242 7.253539 6.053534 7.997211 8.986573 8.543450 10.317301 8.824762 9.935001 8.011910 10.742031 11.125325 10.487615 11.822920 5.697913 4.656860 5.216395 4.927154 6.506555 5.988882 4.147268 7.338454 7.017265 7.123659 6.131386 8.346537 8.005215 3.417867 2.150637 3.879012 1.092635 2.468440 3.405037 4.970714 2.161526 0.000000 4.527791 4.514032 4.223062 4.178281 5.172111 3.867870 4.711461 3.835599 4.641427 4.137222 4.078031 6.735178 7.994067 6.666155 9.017970 8.300310 7.868786 5.862591 8.961311 10.000672 8.089827 9.911021 4.844414 4.644183 5.912607 6.257221 7.109316 7.622182 5.628124 8.332361 7.217467 8.569150 8.076106 9.244986 9.621174 3.420354 3.883272 2.150723 3.405460 4.974214 1.092548 2.473122 2.162225 4.311462 0.000000 5.620649 4.984748 5.803858 4.480485 5.248854 5.378512 6.574291 4.697557 4.357953 5.898469 4.745205 8.177398 9.308602 8.441630 10.516852 9.352409 9.760423 7.760712 10.718210 11.412879 10.145852 11.744122 6.045422 5.375576 6.374326 6.342713 7.707539 7.599690 5.510921 8.766028 8.032959 8.730176 7.830714 9.766585 9.706505 3.908850 3.410090 3.407785 2.162963 4.305420 2.163450 4.307198 1.092358 2.493514 2.495345 0.000000 1.812720 2.743421 2.829232 4.053561 2.836331 4.111887 2.998804 4.593634 4.896334 4.983056 5.685462 1.805457 2.743568 2.822020 4.054363 2.843137 4.107152 2.983774 4.592634 4.898810 4.977071 5.685021 1.726756 2.718789 3.593426 4.942869 3.624119 5.966655 5.376646 4.937801 2.938931 5.977052 6.974992 5.344026 6.986522 3.491546 4.409868 3.899427 5.432628 4.610863 5.026032 3.721502 5.700878 6.266153 5.632537 6.680908 0.000000 2.773522 3.086207 4.045953 4.471835 2.637421 5.178516 4.387209 5.349891 5.066564 6.150362 6.408819 2.776258 3.114553 4.027390 4.490523 2.694958 5.163264 4.348052 5.350359 5.094055 6.126010 6.408185 2.742815 3.206312 3.641378 4.888573 3.450932 5.715479 5.444612 4.557333 2.832312 5.587554 6.714631 4.873672 6.513248 4.030994 4.555950 4.806722 5.648649 4.419526 5.849354 4.889914 6.221890 6.283042 6.608550 7.188561 1.496603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1977751 0.1706728 0.1048109</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=   520   519   520   520   520 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   521   521   521   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">2.0277</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 O</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 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-0.00414 0.00059 0.00617 0.00061 0.00009 0.00092 0.00045 0.00015 -0.00004 -0.00001 0.00000 0.03580 0.00335 0.00040 0.00237 0.00020 0.00127 0.00041 0.00038 0.00027 0.00011 0.00000 0.50555 0.07329 0.03944 0.04055 0.03077 0.00332 0.00001 0.00100 -0.00004 0.00594 0.00073 0.00063 -0.00044 0.00040 0.03073 0.03206 -0.02225 -0.00206 -0.02663 -0.00220 0.03409 0.00121 0.00166 -0.00274 -0.01754 0.02777</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-2.32913 0.33018 3.46910 0.34533 0.19433 0.51510 1.01253 0.08231 -0.10044 -0.01742 0.01094 20.12254 1.88532 0.22638 1.33248 0.45156 0.71519 0.92542 0.21350 0.59899 0.25502 0.00470 81.67211 41.19788 22.16859 22.79111 17.29715 1.86376 0.01711 0.56243 -0.09360 3.33961 1.63332 1.40134 -0.98542 0.22398 17.27514 18.02007 -12.50477 -4.60818 -14.96694 -4.92117 19.15915 2.71501 3.70432 -6.13367 -15.88458 -8.41585</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-0.83109 0.11781 1.23786 0.12322 0.06934 0.18380 0.36130 0.02937 -0.03584 -0.00621 0.00390 7.18022 0.67273 0.08078 0.47546 0.16113 0.25520 0.33021 0.07618 0.21373 0.09100 0.00168 29.14264 14.70043 7.91030 8.13244 6.17205 0.66504 0.00611 0.20069 -0.03340 1.19166 0.58281 0.50003 -0.35162 0.07992 6.16420 6.43001 -4.46201 -1.64431 -5.34058 -1.75600 6.83646 0.96878 1.32179 -2.18865 -5.66801 -3.00298</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">-0.77691 0.11013 1.15717 0.11519 0.06482 0.17182 0.33774 0.02746 -0.03350 -0.00581 0.00365 6.71216 0.62888 0.07551 0.44447 0.15062 0.23856 0.30869 0.07121 0.19980 0.08507 0.00157 27.24288 13.74213 7.39465 7.60230 5.76971 0.62168 0.00571 0.18761 -0.03122 1.11397 0.54482 0.46744 -0.32870 0.07471 5.76236 6.01085 -4.17114 -1.53712 -4.99243 -1.64153 6.39080 0.90563 1.23563 -2.04597 -5.29852 -2.80723</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">0.014617 0.006849 0.014728 0.002049 0.004401 0.003576 0.008319 0.002718 0.001978 0.001632 0.001560 -0.028528 -0.002361 -0.000534 -0.003890 -0.002741 -0.004228 -0.001923 0.002122 -0.001257 -0.001341 -0.000887 -0.949573 -0.284665 -0.016109 0.024734 0.006104 -0.021524 -0.004498 -0.018560 -0.004798 0.029207 -0.001490 -0.001931 -0.000675 0.058420 -0.075441 -0.078609 0.040836 0.003476 0.046263 0.004105 -0.094176 0.000030 0.002869 -0.002653 0.001360 0.103332</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">-0.008255 -0.002794 -0.006767 -0.000585 -0.002141 -0.001520 -0.006432 -0.001446 -0.001019 -0.000529 -0.000675 0.033188 0.010434 -0.002267 0.004974 0.005201 0.002132 -0.003489 0.000115 0.002522 -0.000268 0.001016 1.282453 -0.311200 0.077477 -0.005635 0.016966 0.021646 -0.002199 0.016203 -0.001764 -0.008829 0.002209 0.002647 0.004631 0.051828 -0.071415 -0.058220 0.037736 0.002770 0.034775 0.008210 -0.075808 0.003421 0.001080 0.003158 0.039164 0.027381</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.006362 -0.004056 -0.007961 -0.001464 -0.002260 -0.002056 -0.001888 -0.001272 -0.000959 -0.001102 -0.000885 -0.004660 -0.008074 0.002802 -0.001085 -0.002459 0.002095 0.005411 -0.002237 -0.001265 0.001609 -0.000128 -0.332880 0.595864 -0.061368 -0.019099 -0.023070 -0.000122 0.006698 0.002357 0.006562 -0.020378 -0.000719 -0.000716 -0.003956 -0.110248 0.146856 0.136829 -0.078573 -0.006246 -0.081039 -0.012315 0.169984 -0.003451 -0.003949 -0.000505 -0.040524 -0.130713</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">-0.005415 -0.001200 0.002548 0.000408 -0.001423 0.002940 0.008787 0.000814 -0.000023 0.001970 0.000736 -0.020408 0.006515 -0.002334 0.000512 -0.002162 -0.000511 -0.003233 -0.002454 -0.000770 -0.000730 -0.000399 0.342528 0.017608 0.111951 0.009079 -0.030885 0.010025 0.004081 0.016567 0.003871 -0.013559 0.002334 0.002132 0.002119 -0.056658 -0.004846 0.000912 -0.005886 0.007887 -0.005339 -0.004558 -0.010416 -0.002857 -0.004869 -0.014202 -0.105601 -0.197540</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">-0.001494 -0.000259 -0.004591 0.000508 0.001872 -0.001592 -0.011788 -0.000190 0.000521 -0.001633 -0.000328 -0.011851 -0.000341 0.000762 0.000895 0.000303 -0.000743 -0.006667 -0.000620 -0.000057 -0.001194 -0.000196 -0.141180 -0.187605 0.008462 0.011287 0.007652 0.005092 0.007894 0.003457 -0.000123 -0.010042 0.001385 -0.000559 -0.000410 0.040156 0.006440 0.003772 0.003609 -0.001079 0.007085 0.002939 -0.011457 0.001061 0.001725 0.003756 0.022934 0.047434</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">0.000585 -0.001030 -0.000905 0.001550 -0.000695 0.000060 -0.007309 -0.000073 -0.000006 -0.001029 -0.000136 0.049690 -0.000159 0.006418 0.004268 -0.001942 0.005257 0.004027 0.002326 0.000389 0.001973 0.001664 -0.059425 0.150448 -0.012565 0.020310 -0.021302 0.001373 0.005441 -0.004674 -0.009456 0.003068 0.001449 -0.001907 -0.000236 -0.059994 0.064358 0.075000 -0.031355 -0.001994 -0.034927 -0.009877 0.069620 -0.002038 -0.001815 -0.001762 -0.045050 -0.076417</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">0.2137 0.9736 -0.08 0.0866 0.0627 0.9943 0.973 -0.2194 -0.0709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0065 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.274 -0.866 2.14</vector3>
                     <vector3 dictRef="g:coupling.g">-0.455 -0.309 0.764</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.425 -0.289 0.714</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">0.0723 0.5107 0.8567 0.0971 0.8513 -0.5157 0.9926 -0.1204 -0.012</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0023 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.63 -0.309 0.939</vector3>
                     <vector3 dictRef="g:coupling.g">-0.225 -0.11 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.103 0.313</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">0.1645 0.2087 0.964 -0.1528 0.971 -0.1841 0.9745 0.117 -0.1916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.007 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.2 -0.939 2.139</vector3>
                     <vector3 dictRef="g:coupling.g">-0.428 -0.335 0.763</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.4 -0.313 0.713</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">-0.0349 -0.5972 0.8014 -0.3475 0.7591 0.5505 0.937 0.2592 0.234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 4.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 0.047 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 0.017 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 0.016 0.102</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">-0.1122 0.5283 0.8416 0.309 0.8235 -0.4758 0.9444 -0.2067 0.2556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0023 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.572 -1.213 2.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.561 -0.433 0.994</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.404 0.929</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">-0.4294 0.7078 -0.561 -0.0824 0.5879 0.8047 0.8994 0.3918 -0.1941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0018 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.45 -0.248 0.698</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.089 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.083 0.233</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">-0.0143 0.8132 0.5818 0.6472 -0.436 0.6253 0.7622 0.3855 -0.5201</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.009 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.304 -4.797 11.101</vector3>
                     <vector3 dictRef="g:coupling.g">-2.249 -1.712 3.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.103 -1.6 3.703</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">-0.1791 0.9774 0.1123 0.0678 -0.1016 0.9925 0.9815 0.1854 -0.048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.171 0.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.061 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.057 0.129</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">-0.169 0.0596 0.9838 0.0175 0.9982 -0.0574 0.9855 -0.0076 0.1697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.56 -0.544 1.103</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.194 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.181 0.368</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">0.2017 0.3844 0.9009 -0.5736 0.7919 -0.2094 0.7939 0.4745 -0.3802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.017 -0.899 1.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.321 0.684</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.339 -0.3 0.639</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">-0.0465 0.535 0.8436 -0.3106 0.7949 -0.5212 0.9494 0.2863 -0.1292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.466 0.975</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.166 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.155 0.325</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">-0.3003 -0.5944 0.746 0.9267 0.0035 0.3759 -0.226 0.8042 0.5498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0395 -0.0334 0.0729</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.298 -4.484 9.782</vector3>
                     <vector3 dictRef="g:coupling.g">-1.891 -1.6 3.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.767 -1.496 3.263</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">0.0823 -0.0204 0.9964 0.9184 -0.3867 -0.0837 0.387 0.922 -0.0131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0051 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.087 -0.681 1.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.243 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.227 0.59</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">0.3244 0.7905 -0.5194 0.9414 -0.2162 0.2589 -0.0923 0.573 0.8144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 2.0E-4 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.999 0.028 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.356 0.01 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.333 0.009 0.324</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">0.8672 0.1683 -0.4686 0.4918 -0.4364 0.7534 0.0777 0.8839 0.4612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.003 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.574 -0.399 0.972</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.142 0.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.133 0.324</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">0.883 0.3041 0.3576 -0.4055 0.1103 0.9074 -0.2365 0.9462 -0.2207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0028 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.794 -1.51 3.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.64 -0.539 1.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.599 -0.504 1.102</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">0.9875 -0.0451 0.1513 0.1385 0.7073 -0.6932 -0.0758 0.7055 0.7047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0031 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.579 -0.419 0.998</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.149 0.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.14 0.333</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">0.8054 0.5236 0.2779 -0.3298 0.7853 -0.524 -0.4926 0.3304 0.8051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0048 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.375 -2.571 5.946</vector3>
                     <vector3 dictRef="g:coupling.g">-1.204 -0.917 2.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.126 -0.858 1.983</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">-0.1551 -0.576 0.8026 0.6421 0.5586 0.525 0.7508 -0.5968 -0.2833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -5.0E-4 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.508 -0.07 0.578</vector3>
                     <vector3 dictRef="g:coupling.g">-0.181 -0.025 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.169 -0.023 0.193</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">0.9629 0.2058 -0.1746 0.1908 -0.0614 0.9797 -0.191 0.9767 0.0983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.753 -0.694 1.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.248 0.516</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.231 0.483</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">0.9543 0.0898 0.285 0.0727 0.8554 -0.5129 -0.2898 0.5102 0.8098</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.942 -0.807 1.75</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.288 0.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 -0.269 0.584</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">-0.1839 -0.5894 0.7866 0.9732 0.003 0.2298 -0.1378 0.8078 0.5731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.709 -0.499 1.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 -0.178 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.166 0.403</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">0.9726 -0.1395 0.1862 -0.1772 0.0746 0.9813 0.1508 0.9874 -0.0479</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0257 -0.3119 1.3377</vector3>
                     <vector3 dictRef="g:coupling.mhz">-39.561 -12.03 51.59</vector3>
                     <vector3 dictRef="g:coupling.g">-14.116 -4.292 18.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.196 -4.013 17.209</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">-0.6356 0.7348 -0.2367 0.7481 0.662 0.0465 -0.1909 0.1475 0.9705</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3749 -0.2807 0.6556</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.307 -37.673 87.98</vector3>
                     <vector3 dictRef="g:coupling.g">-17.951 -13.442 31.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.781 -12.566 29.347</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">0.7673 -0.5213 -0.3735 0.3252 -0.1856 0.9272 0.5527 0.8329 -0.0271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0963 -0.0559 0.1522</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.922 -7.499 20.421</vector3>
                     <vector3 dictRef="g:coupling.g">-4.611 -2.676 7.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.31 -2.501 6.812</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">-0.0705 -0.5652 0.8219 -0.4993 0.7333 0.4615 0.8636 0.3778 0.3339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.034 0.001 0.0331</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.567 0.129 4.438</vector3>
                     <vector3 dictRef="g:coupling.g">-1.63 0.046 1.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.523 0.043 1.48</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">0.22 0.4908 0.8431 0.776 0.4357 -0.4561 -0.5912 0.7545 -0.285</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0157 0.0492</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.492 -2.112 6.604</vector3>
                     <vector3 dictRef="g:coupling.g">-1.603 -0.754 2.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.498 -0.704 2.203</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">0.961 -0.2026 -0.1883 0.1618 -0.1403 0.9768 0.2243 0.9692 0.102</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 5.0E-4 0.0241</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.306 0.07 3.235</vector3>
                     <vector3 dictRef="g:coupling.g">-1.18 0.025 1.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.103 0.023 1.079</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">0.8962 -0.2483 -0.3677 0.0568 0.8861 -0.4599 0.44 0.3913 0.8082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0048 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.732 -2.541 7.272</vector3>
                     <vector3 dictRef="g:coupling.g">-1.688 -0.907 2.595</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.578 -0.847 2.426</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">0.9104 -0.376 -0.1726 0.215 0.0736 0.9738 0.3534 0.9237 -0.1479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0261 0.0028 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.497 0.371 3.125</vector3>
                     <vector3 dictRef="g:coupling.g">-1.248 0.132 1.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.166 0.124 1.043</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">-0.5389 0.7329 0.4152 0.8327 0.3893 0.3937 -0.1269 -0.558 0.8201</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.003 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.318 -1.626 6.944</vector3>
                     <vector3 dictRef="g:coupling.g">-1.898 -0.58 2.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.774 -0.542 2.316</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">0.1803 -0.0422 0.9827 0.3016 0.9533 -0.0144 0.9362 -0.299 -0.1846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0132 0.0355</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.999 -1.767 4.766</vector3>
                     <vector3 dictRef="g:coupling.g">-1.07 -0.63 1.701</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.001 -0.589 1.59</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">0.8807 -0.3007 -0.3659 0.1885 -0.4862 0.8533 0.4345 0.8205 0.3715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0012 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.527 -0.661 2.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.545 -0.236 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.51 -0.22 0.73</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">0.9089 -0.3988 -0.1215 0.2527 0.2952 0.9214 0.3316 0.8682 -0.3691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0015 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.49 -0.79 2.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.532 -0.282 0.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.497 -0.263 0.76</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">0.1242 -0.0033 0.9923 0.9351 -0.3342 -0.1181 0.332 0.9425 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0014 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.138 -0.737 2.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.763 -0.263 1.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.713 -0.246 0.959</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">-0.1194 0.2739 0.9543 0.7284 0.6773 -0.1032 -0.6747 0.6828 -0.2804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1325 0.0 0.1325</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.779 0.006 17.774</vector3>
                     <vector3 dictRef="g:coupling.g">-6.344 0.002 6.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.931 0.002 5.929</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">0.3703 0.8942 -0.2514 0.9287 -0.3624 0.0789 0.0206 0.2627 0.9647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0915 -0.073 0.1645</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.281 -9.796 22.077</vector3>
                     <vector3 dictRef="g:coupling.g">-4.382 -3.496 7.878</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.096 -3.268 7.364</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">0.0689 0.9442 -0.3222 0.9975 -0.0704 0.007 0.016 0.3219 0.9466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0837 -0.0786 0.1624</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.238 -10.554 21.792</vector3>
                     <vector3 dictRef="g:coupling.g">-4.01 -3.766 7.776</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.749 -3.52 7.269</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">-0.0162 0.2439 0.9697 0.8187 0.5599 -0.1272 -0.5739 0.7918 -0.2088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0865 0.0363 0.0503</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.61 4.864 6.746</vector3>
                     <vector3 dictRef="g:coupling.g">-4.143 1.736 2.407</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.873 1.623 2.25</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">-0.1452 0.3166 0.9374 0.6853 -0.6512 0.3261 0.7136 0.6897 -0.1224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0045 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.603 -2.418 6.02</vector3>
                     <vector3 dictRef="g:coupling.g">-1.285 -0.863 2.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.202 -0.807 2.008</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">-0.0394 0.2659 0.9632 0.6554 0.7345 -0.1759 0.7543 -0.6244 0.2032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.091 0.0384 0.0526</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.207 5.15 7.057</vector3>
                     <vector3 dictRef="g:coupling.g">-4.356 1.838 2.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.072 1.718 2.354</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">-0.0524 0.3642 0.9298 0.8938 0.4325 -0.119 -0.4455 0.8248 -0.3482</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0163 0.0015 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.724 0.804 7.919</vector3>
                     <vector3 dictRef="g:coupling.g">-3.113 0.287 2.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.91 0.268 2.642</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">0.723 0.6759 -0.1427 -0.6891 0.6912 -0.2177 -0.0485 0.2558 0.9655</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1017 -0.0873 0.189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.641 -11.721 25.362</vector3>
                     <vector3 dictRef="g:coupling.g">-4.867 -4.182 9.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.55 -3.91 8.46</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">-0.0912 0.2299 0.9689 0.8741 0.4847 -0.0327 -0.4771 0.8439 -0.2452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0016 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.153 -0.85 3.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.768 -0.303 1.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.718 -0.284 1.002</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">-0.046 0.2705 0.9616 0.6634 0.728 -0.173 0.7469 -0.6299 0.213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0029 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.423 -1.561 3.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.865 -0.557 1.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.808 -0.521 1.329</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">0.7785 0.6136 -0.1318 -0.0412 0.2596 0.9648 -0.6263 0.7457 -0.2273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0011 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.727 -0.608 8.335</vector3>
                     <vector3 dictRef="g:coupling.g">-2.757 -0.217 2.974</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.577 -0.203 2.78</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">0.6938 0.6633 0.2805 -0.3842 0.0114 0.9232 -0.6092 0.7482 -0.2627</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0903 -0.0506 0.141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.529 -10.944 30.473</vector3>
                     <vector3 dictRef="g:coupling.g">-6.968 -3.905 10.873</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.514 -3.65 10.165</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">7.21287347e-01 -8.07688086e-01 -1.88664416e+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 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074918 0.001501475 0.001023098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372711 -0.000343111 0.000640688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223429 -0.000129575 0.000126030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000230838 -0.000174088 -0.000054410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261162 0.000027367 0.000108022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156154 0.000539625 0.000215460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178867 0.000192294 -0.001057483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301958 -0.000187548 -0.000218308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140223 -0.000064990 -0.000032070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114749 -0.000065440 0.000123628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090422 -0.000059926 -0.000032356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479336 -0.000464680 -0.001814992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976346 -0.000211448 0.002614430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356520 0.002552495 0.000107044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894905 0.000368728 -0.000084627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495128 -0.000364411 -0.000315769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001561 -0.000044855 0.000673396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603355 0.000017112 0.000127666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077356 0.000353679 0.000301598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165713 0.000309589 0.000188159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054634 0.000238330 0.000290117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205755 0.000113704 0.000079695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067317991 -0.028017688 0.013176308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.108972833 0.032088579 -0.025254893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010149862 -0.000720256 0.005326079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916876 -0.001208281 -0.002686956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137083 -0.001929168 0.000634462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944103 0.001699171 0.000759105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933256 -0.000156708 0.000288566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155177 -0.000157104 0.000315249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167033 -0.000083978 0.000114995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115219 -0.000833475 0.000561970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000239517 0.000216330 -0.000100610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114542 -0.000019678 0.000108338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306436 -0.000132093 -0.000033886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021522737 -0.028096125 0.006093237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013254999 0.001934655 -0.001112194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928136 0.009805806 -0.000914511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004023834 -0.006131691 0.001135507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048736 0.000104867 0.000191235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001098152 -0.001893153 0.000985222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001547145 0.001750067 -0.000753540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089343 0.007007748 -0.002108670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340598 -0.000279938 0.000053290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280085 0.000329693 -0.000065859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059050 0.000176856 0.000007842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030861087 0.011875659 0.005112871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004229880 -0.001434419 -0.004842175</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.108972833</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012393575</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">2.0335</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0416</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0411</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0410</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0401</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0396</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0387</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0387</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0393</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0393</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0393</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0394</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0394</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0393</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0389</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0387</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0386</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0385</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0393</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0400</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0418</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0424</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0427</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0427</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">2.0424</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0422</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0422</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0420</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0416</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0412</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0418</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0420</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0422</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0423</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0424</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0423</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0424</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0424</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0423</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0422</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0421</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">-1434.75869754441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869939897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001854561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869955273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.75869956396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1434.75869956</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">2.0421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.421723197801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.627907714057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.130513280001e+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=  8589371678 LenY=  8589096578</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">2.0421</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 O</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 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.03438 0.00562 0.00275 -0.00138 -0.00007 -0.00275 -0.00022 0.00439 0.00028 0.00022 -0.00036 0.00686 -0.00020 0.00049 0.00023 0.00004 0.00044 0.00017 0.00021 0.00002 0.00001 -0.00001 0.34369 0.08647 -0.01145 0.03773 0.04169 -0.02521 -0.00259 -0.02738 -0.00224 0.03653 0.00143 0.00147 -0.00289 0.00863 0.03821 0.02919 -0.01231 -0.00154 -0.01645 -0.00176 0.02102 0.00113 0.00100 -0.00170 0.05343 -0.00013</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">19.32205 3.16091 1.54479 -0.77666 -0.14961 -1.54472 -0.49413 2.46598 0.62207 0.50084 -0.79722 3.85837 -0.11232 0.27378 0.12898 0.09284 0.24686 0.38723 0.11754 0.03427 0.02561 -0.03214 55.52408 48.60412 -6.43625 21.20863 23.43521 -14.17172 -5.79619 -15.38766 -4.99882 20.53157 3.19895 3.27974 -6.45234 4.85332 21.47839 16.40771 -6.91948 -3.43098 -9.24899 -3.94161 11.81263 2.51590 2.23396 -3.79744 48.38144 0.03878</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">6.89459 1.12789 0.55122 -0.27713 -0.05339 -0.55119 -0.17632 0.87992 0.22197 0.17871 -0.28447 1.37676 -0.04008 0.09769 0.04602 0.03313 0.08808 0.13817 0.04194 0.01223 0.00914 -0.01147 19.81237 17.34316 -2.29661 7.56777 8.36227 -5.05682 -2.06822 -5.49070 -1.78370 7.32617 1.14147 1.17029 -2.30235 1.73178 7.66402 5.85468 -2.46904 -1.22426 -3.30027 -1.40646 4.21504 0.89774 0.79713 -1.35502 17.26370 0.01384</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">6.44514 1.05436 0.51529 -0.25907 -0.04991 -0.51526 -0.16483 0.82256 0.20750 0.16706 -0.26592 1.28702 -0.03746 0.09132 0.04302 0.03097 0.08234 0.12916 0.03921 0.01143 0.00854 -0.01072 18.52084 16.21259 -2.14690 7.07444 7.81715 -4.72718 -1.93340 -5.13277 -1.66743 6.84859 1.06706 1.09400 -2.15227 1.61889 7.16442 5.47302 -2.30809 -1.14445 -3.08513 -1.31478 3.94027 0.83921 0.74517 -1.26669 16.13831 0.01294</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">0.012978 0.006234 0.012427 -0.006106 -0.000512 -0.003238 0.007273 0.011882 -0.000501 0.001284 0.000179 0.016667 0.000134 0.003962 0.000465 0.000722 0.001461 0.004649 0.002156 0.000455 0.000471 0.000431 -0.646940 -0.322689 0.103787 -0.083728 -0.083604 0.048715 -0.002333 0.053687 0.005815 -0.096957 0.000851 0.005688 0.004672 -0.054297 0.065152 0.076264 -0.025772 0.002138 -0.025666 -0.008128 0.034150 -0.001849 -0.003068 -0.004626 0.065066 -0.024747</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">0.008683 0.001001 -0.008554 0.007892 -0.003577 0.005438 -0.004524 -0.007858 0.000651 0.000358 0.002247 -0.004223 0.002781 0.001496 0.001579 0.000059 0.000028 -0.005322 0.000158 0.000409 -0.000259 0.000394 1.400647 -0.369345 0.042599 -0.083473 -0.080092 0.043420 0.008241 0.039568 0.005929 -0.095619 0.002874 -0.001438 -0.003748 0.114800 -0.044061 -0.046952 0.035313 -0.002806 0.035947 0.006980 -0.051388 0.004161 0.005604 0.010601 -0.078456 -0.040996</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.021662 -0.007235 -0.003873 -0.001786 0.004089 -0.002200 -0.002749 -0.004024 -0.000151 -0.001642 -0.002426 -0.012443 -0.002915 -0.005458 -0.002044 -0.000781 -0.001489 0.000673 -0.002314 -0.000863 -0.000211 -0.000826 -0.753707 0.692034 -0.146386 0.167201 0.163696 -0.092134 -0.005908 -0.093256 -0.011744 0.192576 -0.003724 -0.004249 -0.000924 -0.060503 -0.021091 -0.029312 -0.009541 0.000668 -0.010280 0.001148 0.017238 -0.002312 -0.002536 -0.005975 0.013390 0.065743</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">0.051081 -0.013633 -0.007769 0.007201 0.001752 0.009459 0.002058 -0.007549 0.001719 0.002034 0.002306 -0.016588 -0.003758 -0.005034 -0.001731 -0.002862 -0.003695 -0.006944 -0.000707 -0.001439 -0.001716 -0.001267 1.039313 -0.010292 0.033094 -0.001594 0.007754 0.005292 -0.007319 0.004425 0.002225 0.009693 0.003754 0.004086 0.014897 -0.029131 -0.037191 0.001068 0.008775 -0.001098 0.004535 0.000710 -0.010343 0.000318 -0.000201 0.000506 -0.036449 0.006035</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">0.016275 0.013295 0.016484 -0.005630 0.002654 -0.007980 -0.002834 0.017895 0.000996 -0.000495 0.001059 -0.003103 0.001391 -0.003717 0.000415 0.002319 -0.002166 -0.011094 -0.000150 0.000459 -0.001694 -0.000434 -0.059531 0.192995 -0.039584 -0.007135 0.007381 -0.006168 0.000751 -0.009667 -0.004730 0.018170 -0.001157 -0.001484 -0.003025 -0.065735 0.063992 0.072627 -0.039454 -0.008783 -0.041454 -0.006523 0.089405 -0.001260 -0.000527 0.004038 0.099697 0.041308</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">0.024984 -0.003077 -0.010905 0.004007 0.004051 0.004239 0.000770 -0.006430 0.001409 0.000142 -0.000011 0.001122 -0.002024 0.003420 0.000167 -0.002183 0.001684 0.005760 0.000685 -0.000415 0.001408 0.000496 0.009646 0.020763 -0.040347 0.065737 0.066770 -0.025985 -0.002493 -0.025525 -0.007956 0.049418 -0.001375 -0.000919 -0.000483 0.001932 -0.003786 -0.006144 0.008342 0.001249 0.004264 -0.009006 -0.008776 0.000102 0.000361 0.000497 -0.009600 -0.000549</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">-0.5319 0.7272 -0.4339 -0.5103 0.1337 0.8496 0.6758 0.6733 0.2999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0436 -0.0275 0.0711</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.849 -3.691 9.539</vector3>
                     <vector3 dictRef="g:coupling.g">-2.087 -1.317 3.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.951 -1.231 3.182</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">-0.608 -0.3369 0.7189 0.2493 0.7786 0.5758 0.7538 -0.5293 0.3894</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.0056 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.286 -0.757 3.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 -0.27 1.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 -0.252 1.015</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">-0.2363 0.6303 0.7395 0.582 0.7013 -0.4117 0.7781 -0.3331 0.5325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0184 -0.0086 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.474 -1.154 3.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.883 -0.412 1.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.825 -0.385 1.21</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">0.7781 -0.3634 0.5124 -0.5265 0.0676 0.8475 0.3426 0.9292 0.1388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 0.002 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.768 0.273 1.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.631 0.097 0.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.59 0.091 0.499</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">-0.138 0.9242 -0.356 0.9144 -0.0192 -0.4043 0.3805 0.3813 0.8425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0017 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.881 -0.919 3.8</vector3>
                     <vector3 dictRef="g:coupling.g">-1.028 -0.328 1.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.961 -0.307 1.267</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">0.7039 -0.4332 0.5629 -0.43 0.3709 0.8231 0.5653 0.8215 -0.0748</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 0.0039 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.072 0.521 1.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.739 0.186 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.691 0.174 0.518</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">-0.2411 0.8451 -0.4771 0.1337 0.5159 0.8462 0.9612 0.1403 -0.2374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0027 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.959 -1.455 4.414</vector3>
                     <vector3 dictRef="g:coupling.g">-1.056 -0.519 1.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.987 -0.485 1.472</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">-0.4845 0.2209 0.8465 0.3514 0.9353 -0.0429 0.8011 -0.2766 0.5307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0104 0.0263</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.14 -1.395 3.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.763 -0.498 1.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.714 -0.465 1.179</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">0.8064 -0.5911 0.0184 -0.306 -0.3904 0.8683 0.5061 0.7059 0.4956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.927 -0.606 1.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.331 -0.216 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.309 -0.202 0.511</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">0.3745 -0.3858 0.8432 -0.4951 0.6857 0.5336 0.784 0.6172 -0.0657</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.001 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.028 -0.533 1.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.367 -0.19 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.343 -0.178 0.521</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">-0.4402 0.1969 0.8761 0.706 -0.527 0.4731 0.5548 0.8268 0.093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -8.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.58 -0.444 2.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.159 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.527 -0.148 0.675</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">0.4587 0.7492 0.4778 -0.1665 -0.4557 0.8744 0.8729 -0.4806 -0.0843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0124 0.0261</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.833 -1.669 3.502</vector3>
                     <vector3 dictRef="g:coupling.g">-0.654 -0.596 1.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.557 1.168</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">-0.1261 0.2322 0.9645 0.8211 0.5701 -0.0299 -0.5567 0.7881 -0.2626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0025 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.481 -0.339 0.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.121 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.113 0.274</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">0.1993 -0.2573 0.9456 0.6429 0.7626 0.072 0.7396 -0.5935 -0.3174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0024 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.325 1.288</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.116 0.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.109 0.43</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">-0.2535 -0.1591 0.9541 0.7658 0.5696 0.2985 -0.591 0.8063 -0.0226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.293 -0.089 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.032 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.03 0.127</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">0.1319 0.7116 0.6901 0.7477 0.3856 -0.5406 0.6508 -0.5873 0.4812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0024 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.381 -1.297 2.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.463 0.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.433 0.893</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">0.6692 0.7289 0.1443 0.1787 -0.3464 0.9209 0.7213 -0.5905 -0.362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.407 -0.341 0.748</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.122 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.114 0.249</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">0.3601 0.9227 -0.138 0.601 -0.1163 0.7908 0.7136 -0.3677 -0.5964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0086 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.745 -4.591 9.336</vector3>
                     <vector3 dictRef="g:coupling.g">-1.693 -1.638 3.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.583 -1.531 3.114</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">-0.007 -0.2519 0.9677 0.3288 0.9134 0.2402 0.9444 -0.3198 -0.0764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 1.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 0.011 0.323</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 0.004 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 0.004 0.108</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">0.6385 0.4614 -0.6159 0.3242 0.5646 0.759 0.698 -0.6843 0.2109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.549 -0.521 1.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.186 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.174 0.357</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">0.3955 0.8454 -0.359 0.6447 0.0229 0.7641 0.6542 -0.5336 -0.5359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.853 1.739</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.304 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.284 0.58</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">-0.0534 -0.3768 0.9247 0.7232 0.624 0.2961 0.6886 -0.6846 -0.2392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 -0.448 0.983</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.16 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.149 0.328</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">0.9092 -0.3797 0.1707 -0.1554 0.0709 0.9853 0.3863 0.9224 -0.0054</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0922 -0.7436 1.8358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.123 -28.68 70.803</vector3>
                     <vector3 dictRef="g:coupling.g">-15.031 -10.234 25.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.051 -9.567 23.617</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">0.5438 0.8314 -0.1141 0.8196 -0.5553 -0.1409 0.1805 0.0169 0.9834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3789 -0.3489 0.7278</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.848 -46.818 97.666</vector3>
                     <vector3 dictRef="g:coupling.g">-18.144 -16.706 34.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.961 -15.617 32.578</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">0.1252 0.1752 0.9765 -0.453 0.8858 -0.1008 0.8827 0.4298 -0.1902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1587 0.0303 0.1284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.296 4.061 17.234</vector3>
                     <vector3 dictRef="g:coupling.g">-7.599 1.449 6.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.103 1.355 5.749</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">-0.0101 0.9709 -0.2394 0.9996 0.0164 0.0241 -0.0273 0.2391 0.9706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0997 -0.0839 0.1836</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.374 -11.262 24.637</vector3>
                     <vector3 dictRef="g:coupling.g">-4.772 -4.019 8.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.461 -3.757 8.218</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">-0.3464 0.9115 -0.2217 0.9374 0.3278 -0.1173 0.0343 0.2485 0.968</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0993 -0.0818 0.1811</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.322 -10.979 24.301</vector3>
                     <vector3 dictRef="g:coupling.g">-4.754 -3.918 8.671</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.444 -3.662 8.106</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">0.035 0.1804 0.983 -0.6879 0.7178 -0.1072 0.725 0.6724 -0.1493</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0971 0.0422 0.0549</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.033 5.667 7.366</vector3>
                     <vector3 dictRef="g:coupling.g">-4.651 2.022 2.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.347 1.89 2.457</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">0.5134 0.3813 0.7688 0.7321 0.2727 -0.6242 -0.4477 0.8833 -0.1391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0057 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.544 -3.041 6.585</vector3>
                     <vector3 dictRef="g:coupling.g">-1.265 -1.085 2.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.182 -1.014 2.197</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">0.0572 0.1797 0.9821 -0.4298 0.8923 -0.1383 0.9011 0.4142 -0.1283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0985 0.0414 0.0571</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.216 5.554 7.662</vector3>
                     <vector3 dictRef="g:coupling.g">-4.716 1.982 2.734</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.409 1.853 2.556</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">0.1724 0.328 0.9288 0.7995 -0.5974 0.0625 0.5753 0.7318 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 0.0038 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.234 2.019 6.215</vector3>
                     <vector3 dictRef="g:coupling.g">-2.938 0.72 2.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.746 0.673 2.073</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">-0.5493 0.8293 -0.1031 0.8331 0.5338 -0.1449 0.0652 0.1655 0.9841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1082 -0.0939 0.2021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.517 -12.601 27.118</vector3>
                     <vector3 dictRef="g:coupling.g">-5.18 -4.496 9.676</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.842 -4.203 9.046</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">0.1411 0.1186 0.9829 0.7877 -0.6149 -0.0389 0.5997 0.7797 -0.1801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.002 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.164 -1.079 3.243</vector3>
                     <vector3 dictRef="g:coupling.g">-0.772 -0.385 1.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.722 -0.36 1.082</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">0.055 0.2164 0.9748 -0.4328 0.8849 -0.172 0.8998 0.4124 -0.1423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0033 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.421 -1.738 4.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.864 -0.62 1.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.807 -0.58 1.387</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">-0.6072 0.7879 -0.1022 0.0618 0.1752 0.9826 0.7921 0.5904 -0.1551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0152 -0.0012 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.092 -0.641 8.733</vector3>
                     <vector3 dictRef="g:coupling.g">-2.887 -0.229 3.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.699 -0.214 2.913</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">0.6977 0.0791 0.7121 -0.69 -0.1935 0.6975 -0.193 0.9779 0.0804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1247 0.004 0.1207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.733 0.535 16.198</vector3>
                     <vector3 dictRef="g:coupling.g">-5.971 0.191 5.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.581 0.178 5.403</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">0.4702 0.6511 -0.5958 -0.1528 0.7249 0.6717 0.8693 -0.2248 0.4403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0675 -0.0397 0.1072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.051 -5.332 14.383</vector3>
                     <vector3 dictRef="g:coupling.g">-3.23 -1.902 5.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.019 -1.778 4.798</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">-0.4342 0.2727 0.8585 0.1337 0.962 -0.2379 0.8908 -0.0115 0.4542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.068 -0.0453 0.1133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.125 -6.077 15.201</vector3>
                     <vector3 dictRef="g:coupling.g">-3.256 -2.168 5.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.044 -2.027 5.071</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">0.768 -0.1264 0.6279 -0.6379 -0.0631 0.7675 0.0573 0.99 0.1291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0595 0.0226 0.0369</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.981 3.028 4.953</vector3>
                     <vector3 dictRef="g:coupling.g">-2.848 1.08 1.767</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.662 1.01 1.652</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">0.6737 -0.0395 0.7379 0.1181 0.9915 -0.0548 0.7295 -0.124 -0.6727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.003 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.958 -1.604 5.561</vector3>
                     <vector3 dictRef="g:coupling.g">-1.412 -0.572 1.984</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.32 -0.535 1.855</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">0.7671 -0.0643 0.6382 -0.6408 -0.031 0.7671 0.0295 0.9975 0.065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0605 0.0242 0.0364</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.123 3.244 4.879</vector3>
                     <vector3 dictRef="g:coupling.g">-2.899 1.158 1.741</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.71 1.082 1.627</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">0.8098 0.2235 0.5425 -0.5509 0.6078 0.572 0.2018 0.762 -0.6153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0021 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.564 -1.141 7.705</vector3>
                     <vector3 dictRef="g:coupling.g">-2.342 -0.407 2.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.189 -0.381 2.57</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">-0.6747 -0.04 0.737 0.0324 0.996 0.0838 0.7374 -0.0804 0.6707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0641 -0.0525 0.1166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.605 -7.04 15.645</vector3>
                     <vector3 dictRef="g:coupling.g">-3.071 -2.512 5.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.87 -2.348 5.219</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">0.6416 -0.0375 0.7661 0.7653 -0.0358 -0.6427 0.0516 0.9987 0.0057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -8.0E-4 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.799 -0.43 2.229</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.153 0.795</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.143 0.744</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">0.8513 -0.002 0.5246 -0.524 -0.0525 0.8501 -0.0259 0.9986 0.0458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.81 -1.191 3.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.646 -0.425 1.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.604 -0.397 1.001</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">-0.6461 -0.0026 0.7633 0.762 -0.0596 0.6448 0.0438 0.9982 0.0405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0012 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.013 -0.666 5.679</vector3>
                     <vector3 dictRef="g:coupling.g">-1.789 -0.238 2.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.672 -0.222 1.894</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">0.3877 0.8754 -0.2886 -0.4782 0.4587 0.749 0.7881 -0.1524 0.5964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0914 -0.0561 0.1476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.767 -12.136 31.902</vector3>
                     <vector3 dictRef="g:coupling.g">-7.053 -4.33 11.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.593 -4.048 10.641</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">PT162850.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Apr  1 21:07:30 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-10.31822 -10.31791 -10.31783 -10.31749 -10.31740 -10.31643 -10.31522 -10.31283 -10.31268 -10.31009 -10.30971 -10.30959 -10.30886 -10.30596 -10.30527 -10.30341 -10.30301 -10.30296 -10.30260 -10.30260 -10.30032 -10.30002 -10.29952 -6.75809 -4.91137 -4.90908 -4.90881 -1.07263 -1.02529 -0.96391 -0.96081 -0.95301 -0.94997 -0.87793 -0.85697 -0.84965 -0.84842 -0.84645 -0.84388 -0.83956 -0.83586 -0.77129 -0.72953 -0.70627 -0.70447 -0.70298 -0.69691 -0.69523 -0.68587 -0.66760 -0.63928 -0.62281 -0.61565 -0.60988 -0.58306 -0.56479 -0.55764 -0.55494 -0.54861 -0.54335 -0.54042 -0.53544 -0.52855 -0.52743 -0.51919 -0.51497 -0.51300 -0.50983 -0.50602 -0.50445 -0.49469 -0.48236 -0.47623 -0.46910 -0.45802 -0.45371 -0.44655 -0.44266 -0.43706 -0.43431 -0.43241 -0.42807 -0.42405 -0.41725 -0.39475 -0.38601 -0.36281 -0.35515 -0.35118 -0.34388 -0.34265 -0.34082 -0.33880 -0.33605 -0.33116 -0.22983</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="395">0.02415 0.03920 0.04321 0.04992 0.05162 0.05660 0.06189 0.09814 0.13602 0.15396 0.15650 0.15743 0.16207 0.17474 0.18119 0.18730 0.19292 0.19604 0.20034 0.20633 0.21105 0.21355 0.21590 0.22100 0.22829 0.23153 0.23585 0.23842 0.24195 0.24783 0.25049 0.25176 0.25740 0.26157 0.27225 0.28522 0.31210 0.32865 0.33021 0.34765 0.35320 0.35842 0.35959 0.36116 0.36365 0.36723 0.36994 0.37109 0.37619 0.37886 0.38202 0.38502 0.39367 0.40172 0.40957 0.42557 0.42968 0.43482 0.44938 0.45910 0.46169 0.47024 0.48652 0.48892 0.49276 0.49799 0.49961 0.51005 0.51119 0.51682 0.51876 0.52184 0.53073 0.53290 0.53487 0.54215 0.54575 0.55129 0.55342 0.55846 0.56206 0.56264 0.56813 0.57239 0.57699 0.57916 0.58252 0.58428 0.58993 0.59808 0.60702 0.61463 0.62184 0.62586 0.62736 0.63851 0.64147 0.65942 0.66253 0.66700 0.67587 0.68755 0.69436 0.69831 0.70053 0.70295 0.70930 0.71748 0.72013 0.72780 0.73216 0.73764 0.73940 0.74298 0.74585 0.74683 0.74995 0.75362 0.75524 0.75848 0.76136 0.76296 0.76758 0.77436 0.77560 0.78059 0.78545 0.78895 0.79283 0.80164 0.80540 0.80844 0.81050 0.81232 0.81494 0.81950 0.82101 0.82577 0.83410 0.83501 0.84937 0.85134 0.85559 0.86238 0.86629 0.87510 0.87870 0.88595 0.89130 0.89479 0.90236 0.91107 0.91851 0.93206 0.93940 0.94342 0.95250 0.95436 0.96187 0.97167 0.97585 0.99563 1.00933 1.02564 1.04152 1.04363 1.05090 1.07130 1.07487 1.08806 1.09607 1.11810 1.13012 1.14083 1.15779 1.16971 1.17797 1.19112 1.19244 1.21469 1.23473 1.23958 1.25067 1.27361 1.28121 1.28556 1.29171 1.29828 1.29930 1.31248 1.31668 1.32070 1.32517 1.32728 1.32988 1.33455 1.34118 1.34580 1.34805 1.35679 1.36154 1.37151 1.37342 1.38372 1.38595 1.38986 1.39301 1.40254 1.40429 1.41950 1.42642 1.43700 1.44229 1.46946 1.48132 1.54599 1.58308 1.60022 1.61057 1.63012 1.63895 1.66107 1.66625 1.72712 1.74283 1.75413 1.75729 1.75965 1.76623 1.77330 1.77906 1.78602 1.79114 1.79830 1.80052 1.80654 1.81270 1.81677 1.82140 1.82624 1.83243 1.83421 1.83675 1.83756 1.84031 1.84132 1.84630 1.84911 1.85048 1.85367 1.85722 1.86588 1.87180 1.87641 1.88109 1.88700 1.89293 1.89805 1.90433 1.90862 1.91205 1.93016 1.93837 1.94303 1.94777 1.95209 1.96883 1.98447 1.99804 2.02574 2.02923 2.03146 2.03215 2.04120 2.04362 2.05281 2.05550 2.06125 2.06657 2.06996 2.07464 2.07604 2.08004 2.08536 2.08995 2.09840 2.11348 2.12727 2.14973 2.15952 2.18214 2.18881 2.19640 2.20501 2.20649 2.22119 2.22626 2.23386 2.23847 2.24184 2.24288 2.25108 2.25910 2.26780 2.28276 2.29115 2.30675 2.32583 2.35419 2.35850 2.36333 2.36984 2.37221 2.37675 2.37896 2.38096 2.38785 2.38870 2.39232 2.39690 2.40287 2.41217 2.42014 2.42186 2.42794 2.42994 2.43079 2.43641 2.44566 2.46845 2.47218 2.49489 2.50590 2.53936 2.60693 2.61055 2.61701 2.65417 2.66222 2.67529 2.68686 2.69163 2.69769 2.70010 2.71146 2.71520 2.71972 2.72095 2.72322 2.73183 2.75314 2.77603 2.78400 2.78875 2.81048 2.81277 2.81416 2.81756 2.82223 2.82544 2.82803 2.83269 2.83948 2.88039 2.90834 2.94800 2.95471 2.95815 2.96003 2.96287 2.96644 2.97099 2.97306 2.98025 2.98925 2.99889 3.02480 3.10804 3.11805 3.13335 3.16856 3.17621 3.19995 3.20535 3.22808 3.23920 3.29021 3.29079 3.33644 3.42366 3.47733 3.68911 3.69354 3.71561 3.72909</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="99">-77.31430 -19.21117 -14.47904 -10.34156 -10.32211 -10.31949 -10.31780 -10.31742 -10.31737 -10.31693 -10.31642 -10.31493 -10.31281 -10.31239 -10.31009 -10.30974 -10.30970 -10.30897 -10.30444 -10.30386 -10.30371 -10.30334 -10.30184 -10.30153 -10.30127 -10.30067 -10.30016 -10.29732 -6.75789 -4.91090 -4.90898 -4.90877 -1.06414 -0.99397 -0.96325 -0.96015 -0.94899 -0.94143 -0.87139 -0.85054 -0.84863 -0.84803 -0.84576 -0.84097 -0.83611 -0.83325 -0.75953 -0.72151 -0.70475 -0.70273 -0.69898 -0.69504 -0.69342 -0.68345 -0.66370 -0.63394 -0.61922 -0.61140 -0.60467 -0.57749 -0.56025 -0.55349 -0.54849 -0.54677 -0.54162 -0.53501 -0.53330 -0.52565 -0.51905 -0.51471 -0.51356 -0.51107 -0.50622 -0.50391 -0.50199 -0.48549 -0.47936 -0.47157 -0.46526 -0.45326 -0.44397 -0.44207 -0.43608 -0.43378 -0.43116 -0.43012 -0.42400 -0.42010 -0.41141 -0.37524 -0.36620 -0.35063 -0.34543 -0.34284 -0.34165 -0.33440 -0.33302 -0.32989 -0.32382</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="397">-0.07184 -0.01630 0.02698 0.04534 0.05050 0.05365 0.05449 0.06069 0.06852 0.12338 0.13723 0.15456 0.15798 0.16010 0.16360 0.17559 0.18558 0.18915 0.19386 0.19641 0.20061 0.21012 0.21232 0.21493 0.21691 0.22541 0.22887 0.23703 0.23817 0.23960 0.24330 0.24893 0.25080 0.25384 0.25896 0.26646 0.27524 0.29157 0.31828 0.33310 0.33885 0.35051 0.35699 0.35916 0.36174 0.36246 0.36547 0.36810 0.37064 0.37343 0.37706 0.37977 0.38346 0.38606 0.39639 0.40354 0.41799 0.42734 0.43052 0.43629 0.45148 0.46153 0.46504 0.47256 0.48892 0.48976 0.49477 0.50053 0.50075 0.51204 0.51321 0.51834 0.52100 0.52485 0.53315 0.53527 0.53991 0.54560 0.54874 0.55356 0.55585 0.56016 0.56301 0.56429 0.57015 0.57408 0.57906 0.58277 0.58512 0.58859 0.59131 0.60146 0.61133 0.61857 0.62449 0.62837 0.62868 0.63921 0.64389 0.66284 0.66362 0.66927 0.67934 0.68982 0.69730 0.70227 0.70357 0.70503 0.71276 0.71869 0.72217 0.72885 0.73323 0.73791 0.74069 0.74403 0.74642 0.74813 0.75145 0.75416 0.75689 0.76015 0.76330 0.76394 0.76923 0.77559 0.77825 0.78245 0.78782 0.78980 0.79451 0.80321 0.80733 0.80941 0.81140 0.81388 0.81618 0.82153 0.82320 0.82694 0.83553 0.83625 0.85045 0.85404 0.85724 0.86489 0.86744 0.87747 0.88093 0.88809 0.89467 0.89673 0.90479 0.91466 0.92088 0.93355 0.94163 0.94604 0.95380 0.95758 0.96396 0.97388 0.97989 0.99722 1.01134 1.02991 1.04467 1.04520 1.05295 1.07302 1.08013 1.09472 1.10251 1.12219 1.13198 1.14383 1.16094 1.17428 1.18059 1.19326 1.19452 1.22069 1.23951 1.24270 1.26041 1.27505 1.28416 1.28905 1.29420 1.29950 1.30076 1.31382 1.31779 1.32152 1.32577 1.32819 1.33120 1.33557 1.34351 1.34747 1.35015 1.35897 1.36399 1.37279 1.37531 1.38529 1.38812 1.39108 1.39456 1.40410 1.40662 1.42160 1.42943 1.44073 1.44565 1.47123 1.48755 1.55054 1.58819 1.60144 1.61307 1.63395 1.64158 1.66352 1.66832 1.72901 1.74571 1.75490 1.75814 1.76116 1.76754 1.77608 1.78008 1.78728 1.79141 1.80025 1.80251 1.80743 1.81486 1.81959 1.82327 1.82790 1.83456 1.83554 1.83898 1.84029 1.84191 1.84285 1.84851 1.84970 1.85139 1.85725 1.85870 1.86850 1.87449 1.87792 1.88576 1.89010 1.89386 1.89998 1.90567 1.91194 1.91415 1.93104 1.93987 1.94389 1.94923 1.95539 1.97166 1.99078 2.00024 2.02861 2.03155 2.03279 2.03492 2.04305 2.04533 2.05658 2.06082 2.06181 2.06720 2.07201 2.07574 2.07758 2.08199 2.09052 2.09408 2.09990 2.11905 2.12869 2.15248 2.16582 2.18716 2.19237 2.20267 2.20797 2.21254 2.22529 2.22763 2.23998 2.24144 2.24438 2.24516 2.25340 2.26247 2.27334 2.28415 2.29393 2.32593 2.33709 2.36006 2.36388 2.36739 2.37053 2.37611 2.38110 2.38270 2.38476 2.39000 2.39381 2.39645 2.40242 2.40790 2.41368 2.42122 2.42660 2.42937 2.43320 2.43553 2.44079 2.44793 2.47279 2.48200 2.51415 2.52287 2.56009 2.60726 2.61138 2.62105 2.66367 2.67167 2.68309 2.68973 2.69385 2.69942 2.70115 2.71571 2.71821 2.72033 2.72189 2.72569 2.73682 2.75937 2.77839 2.78598 2.79865 2.81285 2.81436 2.81551 2.81815 2.82337 2.82801 2.83054 2.83907 2.84380 2.88154 2.91259 2.94875 2.95629 2.95923 2.96083 2.96485 2.96828 2.97233 2.97523 2.98173 2.99155 3.00614 3.03578 3.10872 3.11849 3.14145 3.17609 3.17961 3.20010 3.20559 3.23124 3.24290 3.29049 3.29114 3.34090 3.43155 3.47842 3.68929 3.69391 3.71723 3.73100</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.39161423e+00 8.91465667e-01 -1.09942508e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5371 2.2659 -2.7945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0452</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.5937 -140.2944 -168.4957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1132 -10.4049 8.1843</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5342 12.8336 -15.3678 -5.1132 -10.4049 8.1843</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.5341 81.5205 -16.9101 66.2977 -8.5136 -1.1836 40.0762 34.6923 9.0462 3.2897</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6438.9255 -5718.5619 -1131.5337 226.5817 52.9463 101.2487 -191.1971 127.4524 -163.3074 -1817.4765 -1345.5448 -1191.5679 -62.3968 -41.6015 -1.2540</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1434.7586996</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">2.042126</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">2.001068</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.215E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.819E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8841174,9.54143,-11.4255474,-3.8015238,-7.7358113,6.0848031</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H20N1O1P1)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">1.3916142 0.8914657 -1.0994251</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="3">
               <atomArray>
                  <atom elementType="C" id="a1" x3="1.73691771" y3="0.65551526" z3="0.55615983">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002936 0.000000241 0.000000953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001962 -0.000000704 0.000001565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000768 0.000001500 0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003233 0.000000655 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001173 -0.000000633 0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000640 0.000000052 0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000190 0.000001073 0.000000722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001568 0.000001089 0.000002727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001281 -0.000000617 0.000001765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000893 0.000001822 0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001048 0.000000557 0.000002087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000025 0.000000984 -0.000000660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002436 0.000002143 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000404 0.000001120 -0.000000722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000352 -0.000000626 -0.000001899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000312 -0.000000067 -0.000001118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001246 0.000001755 -0.000000595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000839 0.000001168 0.000000052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002022 0.000001866 -0.000000379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001312 0.000000949 -0.000001144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001563 0.000001892 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001943 0.000001949 -0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008663 0.000005157 0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010844 -0.000000168 -0.000002682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000872 -0.000002420 -0.000001456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000773 -0.000000753 -0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000766 0.000000001 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000030 -0.000001848 -0.000001122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000435 -0.000002138 -0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000441 -0.000001771 -0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000879 -0.000001030 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000592 -0.000001211 -0.000001878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000268 -0.000001813 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
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                  </atom>
                  <atom elementType="H" id="a44" x3="-2.701041" y3="4.13741" z3="1.461094">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a45" x3="0.061355" y3="4.106377" z3="-1.849029">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a46" x3="-1.239114" y3="5.372987" z3="-0.136946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="P" id="a47" x3="0.863254" y3="-0.932653" z3="0.53647">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a48" x3="0.341195" y3="-1.344211" z3="1.877325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H20NOP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">361.24736099999984</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/25C.N.O.P.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;48;47;5;7;9;10;11;16;18;20;21;22;29;31;33;34;35;40;42;44;45;46/rA:48nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7369,.6555,.5562;1.4223,1.5332,1.6011;2.6209,1.0505,-.4546;1.9835,2.8076,1.6261;.7328,1.2139,2.3858;3.1831,2.3247,-.4205;2.8712,.3689,-1.271;2.8594,3.2039,.6144;1.7338,3.4949,2.4372;3.8742,2.6344,-1.2073;3.2953,4.2055,.6334;1.8722,-2.188,-.2794;2.532,-3.1103,.5426;2.0054,-2.2675,-1.672;3.3364,-4.0957,-.026;2.4066,-3.0571,1.6265;2.8113,-3.2562,-2.2339;1.4719,-1.5649,-2.3153;3.4776,-4.1667,-1.4125;3.8507,-4.8143,.6159;2.9141,-3.3196,-3.3194;4.1067,-4.9415,-1.857;-.3174,-.5777,-.6725;-1.5289,.0094,-.3477;-2.6712,-.8383,-.1049;-3.997,-.3387,-.1393;-2.4966,-2.2268,.1232;-5.0804,-1.181,.0755;-4.1758,.715,-.3588;-3.5885,-3.0593,.3328;-1.4909,-2.6506,.1572;-4.888,-2.545,.3172;-6.0923,-.7698,.0426;-3.4233,-4.1239,.5153;-5.7442,-3.2022,.485;-1.5106,1.4782,-.3258;-2.2336,2.2052,.6407;-.6809,2.1894,-1.2168;-2.1385,3.5924,.6993;-2.8466,1.6749,1.3719;-.5869,3.5751,-1.1482;-.109,1.642,-1.9686;-1.3159,4.2847,-.1918;-2.701,4.1374,1.4611;.0614,4.1064,-1.849;-1.2391,5.373,-.1369;.8633,-.9327,.5365;.3412,-1.3442,1.8773;</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 16</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 15.9949146</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 5.6000000</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:  "31-3_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">1.4004 1.3997 1.8127 1.3927 1.0923 1.3931 1.0925 1.3957 1.0921 1.396 1.0921 1.0925 1.4006 1.4012 1.8055 1.3933 1.0924 1.3938 1.0919 1.3955 1.0922 1.3956 1.0922 1.0926 1.3849 1.7268 1.443 1.4691 1.4172 1.4179 1.3889 1.0911 1.3889 1.0919 1.3986 1.0928 1.3977 1.0927 1.0922 1.409 1.41 1.3918 1.0917 1.3906 1.0917 1.3963 1.0926 1.3964 1.0925 1.0924 1.4966</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">120.2542 116.6752 122.942 119.7626 119.6466 120.5894 119.6876 120.5458 119.7663 119.979 119.8149 120.2059 120.0421 119.809 120.1485 120.2702 119.877 119.8526 120.076 117.1233 122.8001 119.8762 119.7455 120.3767 119.7297 120.1713 120.0957 119.9919 119.8193 120.1879 120.1014 119.7563 120.1411 120.2184 119.9063 119.8742 121.4058 118.8771 114.6096 126.4893 121.9632 120.3199 117.6651 120.807 119.9057 119.2731 120.9558 119.9037 119.1273 120.7231 119.304 119.969 120.5802 119.3601 120.0591 119.2512 120.3685 120.379 121.3123 120.1485 118.3657 120.54 119.7996 119.6266 120.749 119.3735 119.8774 120.5007 119.4282 120.0631 120.3243 119.543 120.1327 119.5168 120.2196 120.2626 110.1678 99.0366 113.5357 102.0426 114.1169 116.4423</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">0.5575 -179.8736 -175.4407 4.1281 -0.2891 179.8827 175.4495 -4.3786 -152.4614 101.0709 -23.0592 31.6577 -74.8099 161.0599 -0.2143 179.618 -179.779 0.0533 -0.3216 179.9095 179.5079 -0.261 -0.3962 179.7369 179.7721 -0.0947 0.6662 -179.4669 -179.5657 0.3012 0.898 -178.6392 -179.3804 1.0824 -0.8731 178.4713 179.4217 -1.2339 102.8846 -152.6707 -26.2034 -77.402 27.0426 153.5099 -0.3409 179.984 179.1934 -0.4817 0.2928 179.8995 -179.0522 0.5546 -0.2397 -179.8547 179.4342 -0.1808 0.2637 179.8788 -179.3415 0.2736 -93.9144 87.7516 -87.6761 159.3141 34.375 -161.9794 15.3436 16.1365 -166.5405 -141.9935 33.1412 39.8211 -145.0442 178.8882 0.2655 1.4972 -177.1255 -178.751 2.5824 -1.3152 -179.9818 -0.6651 -179.9542 177.9662 -1.3229 0.2953 -179.4327 178.9721 -0.7559 -0.3975 -179.9736 178.8869 -0.6892 0.5816 -179.8423 -179.6924 -0.1163 175.9439 -1.9328 0.7249 -177.1518 -175.7311 4.3813 -0.4545 179.6578 -0.5564 -179.5289 177.324 -1.6485 0.0111 -179.944 179.8982 -0.057 0.0996 -179.552 179.0655 -0.586 0.1723 179.8238 -179.8727 -0.2213</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">0.00264 0.00353 0.00543 0.01208 0.01234 0.01256 0.01380 0.01537 0.01603 0.01774 0.01783 0.01794 0.01809 0.01844 0.01849 0.01858 0.01876 0.01966 0.02161 0.02190 0.02329 0.02404 0.02453 0.02493 0.02506 0.02520 0.02588 0.02661 0.02663 0.02666 0.02729 0.02808 0.02858 0.02878 0.02899 0.02987 0.03006 0.03010 0.03019 0.03022 0.03042 0.03064 0.05252 0.06885 0.08790 0.10620 0.10758 0.10772 0.10783 0.10813 0.11026 0.11286 0.11319 0.11392 0.11503 0.11695 0.11751 0.11782 0.11819 0.12111 0.12125 0.12147 0.12171 0.12463 0.12503 0.12528 0.12598 0.14322 0.15250 0.17103 0.17717 0.17970 0.18392 0.18469 0.18961 0.19047 0.19215 0.19268 0.19303 0.19379 0.19397 0.19470 0.19615 0.19823 0.20148 0.23350 0.23984 0.26044 0.26349 0.27437 0.28925 0.29049 0.29348 0.31468 0.33970 0.35322 0.36289 0.36311 0.36370 0.36408 0.36424 0.36427 0.36450 0.36457 0.36549 0.36564 0.36573 0.36598 0.36625 0.36641 0.36655 0.36719 0.36732 0.36828 0.37039 0.37878 0.42322 0.42746 0.42947 0.42990 0.43337 0.43435 0.43881 0.45432 0.45648 0.47076 0.47675 0.48036 0.48216 0.48792 0.48898 0.48957 0.49065 0.52397 0.52554 0.52642 0.52760 0.62306</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 64.87 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">0.00007543 0.00000000</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">0.000009 0.000001 0.000314 0.000075</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">-6.107191e-10</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">1.4004 1.3997 1.8127 1.3927 1.0923 1.3931 1.0925 1.3957 1.0921 1.396 1.0921 1.0925 1.4006 1.4012 1.8055 1.3933 1.0924 1.3938 1.0919 1.3955 1.0922 1.3956 1.0922 1.0926 1.3849 1.7268 1.443 1.4691 1.4172 1.4179 1.3889 1.0911 1.3889 1.0919 1.3986 1.0928 1.3977 1.0927 1.0922 1.409 1.41 1.3918 1.0917 1.3906 1.0917 1.3963 1.0926 1.3964 1.0925 1.0924 1.4966</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">120.2542 116.6752 122.942 119.7626 119.6466 120.5894 119.6876 120.5458 119.7663 119.979 119.8149 120.2059 120.0421 119.809 120.1485 120.2702 119.877 119.8526 120.076 117.1233 122.8001 119.8762 119.7455 120.3767 119.7297 120.1713 120.0957 119.9919 119.8193 120.1879 120.1014 119.7563 120.1411 120.2184 119.9063 119.8742 121.4058 118.8771 114.6096 126.4893 121.9632 120.3199 117.6651 120.807 119.9057 119.2731 120.9558 119.9037 119.1273 120.7231 119.304 119.969 120.5802 119.3601 120.0591 119.2512 120.3685 120.379 121.3123 120.1485 118.3657 120.54 119.7996 119.6266 120.749 119.3735 119.8774 120.5007 119.4282 120.0631 120.3243 119.543 120.1327 119.5168 120.2196 120.2626 110.1678 99.0366 113.5357 102.0426 114.1169 116.4423</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">0.5575 -179.8736 -175.4407 4.1281 -0.2891 179.8827 175.4495 -4.3786 -152.4614 101.0709 -23.0592 31.6577 -74.8099 161.0599 -0.2143 179.618 -179.779 0.0533 -0.3216 179.9095 179.5079 -0.261 -0.3962 179.7369 179.7721 -0.0947 0.6662 -179.4669 -179.5657 0.3012 0.898 -178.6392 -179.3804 1.0824 -0.8731 178.4713 179.4217 -1.2339 102.8846 -152.6707 -26.2034 -77.402 27.0426 153.5099 -0.3409 179.984 179.1934 -0.4817 0.2928 179.8995 -179.0522 0.5546 -0.2397 -179.8547 179.4342 -0.1808 0.2637 179.8788 -179.3415 0.2736 -93.9144 87.7516 -87.6761 159.3141 34.375 -161.9794 15.3436 16.1365 -166.5405 -141.9935 33.1412 39.8211 -145.0442 178.8882 0.2655 1.4972 -177.1255 -178.751 2.5824 -1.3152 -179.9818 -0.6651 -179.9542 177.9662 -1.3229 0.2953 -179.4327 178.9721 -0.7559 -0.3975 -179.9736 178.8869 -0.6892 0.5816 -179.8423 -179.6924 -0.1163 175.9439 -1.9328 0.7249 -177.1518 -175.7311 4.3813 -0.4545 179.6578 -0.5564 -179.5289 177.324 -1.6485 0.0111 -179.944 179.8982 -0.057 0.0996 -179.552 179.0655 -0.586 0.1723 179.8238 -179.8727</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">-0.0411743133</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 1.400406 0.000000 1.399692 2.428055 0.000000 2.415963 1.392652 2.796969 0.000000 2.160445 1.092293 3.414588 2.163514 0.000000 2.414818 2.795239 1.393103 2.420912 3.887489 0.000000 2.169604 3.421034 1.092546 3.889503 4.319557 2.155379 0.000000 2.785223 2.414495 2.415923 1.395661 3.408791 1.395974 3.404676 0.000000 3.405960 2.155110 3.889051 1.092083 2.491495 3.411177 4.981581 2.161983 0.000000 3.405008 3.887370 2.155496 3.410784 4.979621 1.092138 2.478429 2.161699 4.313288 0.000000 3.877713 3.403729 3.404757 2.158825 4.311180 2.158844 4.304146 1.092503 2.489320 2.488315 0.000000 2.966876 4.193610 3.328585 5.347855 4.469331 4.701392 2.918784 5.553949 6.300424 5.303331 6.613287 0.000000 3.848895 4.890221 4.279585 6.041219 5.033252 5.557948 3.938197 6.323101 6.917799 6.153525 7.356077 1.400621 0.000000 3.685242 5.049611 3.587515 6.052655 5.495966 4.903235 2.803800 5.991099 7.082741 5.266644 6.991314 1.401182 2.427361 0.000000 5.046944 6.164102 5.213378 7.226033 6.386539 6.434357 4.658277 7.343176 8.139647 6.854175 8.327477 2.418118 1.393323 2.796940 0.000000 3.921445 4.694731 4.609716 5.879916 4.649703 5.810066 4.511002 6.358418 6.636184 6.525192 7.383856 2.161819 1.092438 3.415335 2.161986 0.000000 4.923444 6.290843 4.663676 7.235631 6.756003 5.879894 3.751317 7.060308 8.279972 6.073153 8.008275 2.417198 2.794345 1.393769 2.419768 3.886690 0.000000 3.639471 4.993854 3.409203 5.908868 5.510746 4.652654 2.605413 5.766217 6.946694 4.963146 6.731746 2.166456 3.417637 1.091930 3.888766 4.317252 2.158981 0.000000 5.491761 6.767188 5.373152 7.752817 7.135258 6.573371 4.578185 7.669181 8.749951 6.815782 8.620484 2.788582 2.415053 2.416887 1.395453 3.407919 1.395588 3.406965 0.000000 5.864345 6.867209 6.087213 7.912013 7.013787 7.244646 5.602282 8.079238 8.765931 7.668637 9.036890 3.407819 2.155864 3.889132 1.092209 2.488886 3.410192 4.980922 2.161709 0.000000 5.675140 7.070080 5.233610 7.928821 7.606567 6.350902 4.219356 7.617970 8.998284 6.390060 8.508615 3.406966 3.886500 2.155568 3.409823 4.978809 1.092182 2.483395 2.161310 4.312506 0.000000 6.539540 7.815740 6.330713 8.757162 8.202037 7.464158 5.483625 8.602935 9.759284 7.607233 9.514581 3.881134 3.404552 3.405799 2.158991 4.310032 2.158770 4.307402 1.092552 2.489388 2.488211 0.000000 2.692750 3.556947 3.366395 4.694455 3.696789 4.554247 3.379600 5.103797 5.519458 5.307922 6.134815 2.746318 4.001285 3.041420 5.113204 4.342048 4.404675 2.622033 5.275471 6.081291 4.996691 6.326025 0.000000 3.449690 3.850936 4.279819 4.905388 3.746815 5.250640 4.510310 5.512517 5.527254 6.068297 6.468605 4.049828 5.197772 4.407929 6.373910 5.365574 5.749712 3.918515 6.605947 7.289507 6.297119 7.651759 1.384878 0.000000 4.701075 5.029032 5.629988 6.160725 4.690680 6.661607 5.790992 6.887956 6.681563 7.491215 7.847521 4.742888 5.714480 5.135147 6.834349 5.805598 6.359001 4.751795 7.113072 7.672255 6.905518 8.114586 2.435243 1.443025 0.000000 5.860937 5.991868 6.769569 6.984433 5.581991 7.663369 6.996728 7.754266 7.360589 8.481601 8.626975 6.155297 7.125711 6.488388 8.240569 7.177348 7.697547 6.012309 8.493773 9.065767 8.170849 9.476637 3.725708 2.501230 1.417239 0.000000 5.139841 5.628469 6.104411 6.904677 5.233276 7.298676 6.123307 7.643310 7.482604 8.123400 8.670665 4.387482 5.122854 4.846927 6.126876 5.195238 5.898234 4.704649 6.466228 6.872107 6.505509 7.409074 2.846311 2.481677 1.417932 2.425938 0.000000 7.076680 7.209664 8.035599 8.258984 6.698251 8.990037 8.212358 9.086101 8.595077 9.817759 9.973805 7.034096 7.866986 7.378553 8.907735 7.872751 8.480451 6.985401 9.185147 9.656969 8.944887 10.113283 4.858915 3.769458 2.440088 1.388945 2.787827 0.000000 5.983388 5.987429 6.805685 6.801110 5.645909 7.533138 7.114211 7.525639 7.104172 8.319102 8.305699 6.709122 7.774369 6.987682 8.926740 7.842076 8.252621 6.397058 9.138673 9.795297 8.678144 10.141023 4.081230 2.739323 2.177377 1.091090 3.421463 2.145155 0.000000 6.496873 6.914283 7.487789 8.193825 6.414724 8.683807 7.486788 8.993392 8.701313 9.512217 10.012633 5.563526 6.124322 5.994817 7.011171 6.133066 6.898085 5.903670 7.362153 7.648628 7.462581 8.219123 4.227111 3.757842 2.442467 2.791265 1.388918 2.412447 3.881803 0.000000 4.637733 5.298671 5.565961 6.634801 4.984596 6.850820 5.494129 7.308159 7.305128 7.653664 8.374984 3.422737 4.067420 3.964495 5.042272 4.185026 4.959140 4.008835 5.426621 5.781393 5.651443 6.374839 2.522403 2.707777 2.178625 3.422510 1.091872 3.879542 4.336178 2.144205 0.000000 7.361426 7.622384 8.361108 8.807998 7.071275 9.455228 8.439142 9.651973 9.210019 10.292154 10.612996 6.795894 7.444989 7.180097 8.376356 7.428866 8.142070 6.952683 8.695104 9.033504 8.642830 9.559065 5.073480 4.272072 2.829372 2.422812 2.420303 1.398572 3.404711 1.397692 3.402534 0.000000 7.974484 8.012643 8.915251 8.973482 7.483882 9.788962 9.130553 9.810713 9.228801 10.605837 10.640931 8.096220 8.950290 8.411704 9.998340 8.942709 9.520440 7.963013 10.258602 10.749427 9.945886 11.181759 5.822164 4.645856 3.424968 2.146888 3.880548 1.092788 2.457415 3.405155 4.972292 2.162660 0.000000 7.033614 7.527343 8.015441 8.860650 7.018815 9.279202 7.937033 9.652837 9.398673 10.094342 10.701897 5.693956 6.041012 6.140138 6.781355 6.029928 6.868837 6.206776 7.165193 7.307363 7.450827 7.937099 4.861318 4.627850 3.427122 3.883935 2.147379 3.405856 4.974429 1.092680 2.456159 2.162741 4.312406 0.000000 8.417462 8.661879 9.430966 9.855739 8.066402 10.538604 9.490032 10.727323 10.226587 11.377336 11.687900 7.721516 8.276915 8.098289 9.138690 8.231586 8.977232 7.911648 9.464183 9.730228 9.457954 10.273744 6.138161 5.364296 3.921598 3.411978 3.410121 2.166456 4.303041 2.165775 4.301379 1.092234 2.496673 2.497372 0.000000 3.464278 3.509710 4.155635 4.217350 3.529274 4.770385 4.617802 4.791559 4.714680 5.577712 5.608473 4.988664 6.176699 5.310849 7.392676 6.302775 6.688335 4.702505 7.611012 8.320200 7.180411 8.666640 2.402182 1.469063 2.600338 3.085151 3.860140 4.469375 2.772478 5.033838 4.157000 5.292108 5.116748 5.978996 6.362860 0.000000 4.263000 3.839163 5.108706 4.372313 3.581535 5.520894 5.751921 5.189984 4.542148 6.395663 5.879545 6.083096 7.139673 6.581978 8.436226 7.084797 7.971197 6.056513 8.799610 9.289326 8.526638 9.874801 3.624954 2.508960 3.163859 3.192131 4.469840 4.459818 2.644209 5.444713 4.935986 5.451171 4.909008 6.441092 6.448898 1.408994 0.000000 3.367807 3.576938 3.574958 3.945031 3.991087 3.947547 3.991818 4.112934 4.570255 4.576882 4.826798 5.153547 6.442488 5.223784 7.553767 6.718848 6.548621 4.464950 7.598114 8.540841 6.906096 8.612802 2.843438 2.495362 3.790046 4.306846 4.959348 5.690747 3.888965 6.197047 5.096050 6.516708 6.294929 7.097727 7.589560 1.409980 2.420953 0.000000 4.864643 4.211046 5.517690 4.297142 4.092204 5.583912 6.274534 5.013642 4.245550 6.380104 5.468601 7.103347 8.171019 7.558725 9.466167 8.107659 8.944697 6.980001 9.808370 10.322339 9.458050 10.879555 4.752703 3.782349 4.534529 4.428512 5.858675 5.641787 3.681020 6.817790 6.299938 6.736079 5.923982 7.824704 7.695082 2.432127 1.391778 2.786448 0.000000 4.765815 4.277375 5.798251 4.967570 3.748670 6.323906 6.432993 5.955624 5.042562 7.262416 6.683673 6.317914 7.246759 6.953425 8.572236 7.074767 8.326401 6.537663 9.048316 9.355992 8.952036 10.126719 3.956063 2.732631 2.920224 2.768047 4.111579 3.850545 2.384032 4.903308 4.692906 4.804963 4.275343 5.889966 5.741839 2.169293 1.091669 3.414115 2.151968 0.000000 4.102338 3.970514 4.140664 3.859156 4.450411 4.038100 4.717328 3.888663 4.271747 4.559663 4.317761 6.325812 7.568473 6.413342 8.688685 7.787589 7.706686 5.658613 8.747882 9.653318 8.031681 9.750090 4.188631 3.773924 4.991073 5.288173 6.239036 6.656495 4.656530 7.430843 6.425027 7.622519 7.113766 8.371743 8.671562 2.434475 2.790737 1.390580 2.412641 3.881751 0.000000 3.279487 3.885758 3.177225 4.319580 4.455602 3.701451 3.314997 4.233503 5.122521 4.175033 4.993068 4.631203 5.988847 4.454628 6.968955 6.429231 5.708883 3.592178 6.849411 8.002697 5.965062 7.818399 2.578844 2.703489 4.023708 4.731410 5.004406 6.071406 4.470944 6.285305 4.985538 6.752413 6.757340 7.099263 7.825668 2.165620 3.411566 1.091708 3.878153 4.319041 2.153605 0.000000 4.801069 4.275846 5.101766 4.046297 4.502311 4.912745 5.833525 4.387604 4.103192 5.540095 4.685091 7.215845 8.368557 7.493629 9.586619 8.430042 8.835696 6.819014 9.792564 10.494679 9.246665 10.830528 4.987107 4.283486 5.299965 5.344857 6.625208 6.642038 4.577085 7.705443 6.946325 7.724281 6.958259 8.697417 8.724752 2.816495 2.420645 2.417502 1.396334 3.405770 1.396367 3.405492 0.000000 5.712965 4.878879 6.443781 4.872393 4.603614 6.438107 7.260546 5.701444 4.586242 7.253539 6.053534 7.997211 8.986573 8.543450 10.317301 8.824762 9.935001 8.011910 10.742031 11.125325 10.487615 11.822920 5.697913 4.656860 5.216395 4.927154 6.506555 5.988882 4.147268 7.338454 7.017265 7.123659 6.131386 8.346537 8.005215 3.417867 2.150637 3.879012 1.092635 2.468440 3.405037 4.970714 2.161526 0.000000 4.527791 4.514032 4.223062 4.178281 5.172111 3.867870 4.711461 3.835599 4.641427 4.137222 4.078031 6.735178 7.994067 6.666155 9.017970 8.300310 7.868786 5.862591 8.961311 10.000672 8.089827 9.911021 4.844414 4.644183 5.912607 6.257221 7.109316 7.622182 5.628124 8.332361 7.217467 8.569150 8.076106 9.244986 9.621174 3.420354 3.883272 2.150723 3.405460 4.974214 1.092548 2.473122 2.162225 4.311462 0.000000 5.620649 4.984748 5.803858 4.480485 5.248854 5.378512 6.574291 4.697557 4.357953 5.898469 4.745205 8.177398 9.308602 8.441630 10.516852 9.352409 9.760423 7.760712 10.718210 11.412879 10.145852 11.744122 6.045422 5.375576 6.374326 6.342713 7.707539 7.599690 5.510921 8.766028 8.032959 8.730176 7.830714 9.766585 9.706505 3.908850 3.410090 3.407785 2.162963 4.305420 2.163450 4.307198 1.092358 2.493514 2.495345 0.000000 1.812720 2.743421 2.829232 4.053561 2.836331 4.111887 2.998804 4.593634 4.896334 4.983056 5.685462 1.805457 2.743568 2.822020 4.054363 2.843137 4.107152 2.983774 4.592634 4.898810 4.977071 5.685021 1.726756 2.718789 3.593426 4.942869 3.624119 5.966655 5.376646 4.937801 2.938931 5.977052 6.974992 5.344026 6.986522 3.491546 4.409868 3.899427 5.432628 4.610863 5.026032 3.721502 5.700878 6.266153 5.632537 6.680908 0.000000 2.773522 3.086207 4.045953 4.471835 2.637421 5.178516 4.387209 5.349891 5.066564 6.150362 6.408819 2.776258 3.114553 4.027390 4.490523 2.694958 5.163264 4.348052 5.350359 5.094055 6.126010 6.408185 2.742815 3.206312 3.641378 4.888573 3.450932 5.715479 5.444612 4.557333 2.832312 5.587554 6.714631 4.873672 6.513248 4.030994 4.555950 4.806722 5.648649 4.419526 5.849354 4.889914 6.221890 6.283042 6.608550 7.188561 1.496603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1977751 0.1706728 0.1048109</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   521   521   521   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">-1434.75869956393</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1434.75869956</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">2.0421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.421723198357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.627907715126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.130513280514e+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=  8589371678 LenY=  8589096578</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">2.0421</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">14508 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= 7.92D-14 1.00D-09 XBig12= 4.01D+02 6.03D+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= 7.92D-14 1.00D-09 XBig12= 2.96D+01 9.31D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  2 Test12= 7.92D-14 1.00D-09 XBig12= 8.24D-01 1.37D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  3 Test12= 7.92D-14 1.00D-09 XBig12= 1.50D-02 9.61D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  4 Test12= 7.92D-14 1.00D-09 XBig12= 1.56D-04 1.01D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  5 Test12= 7.92D-14 1.00D-09 XBig12= 2.37D-06 1.53D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  6 Test12= 7.92D-14 1.00D-09 XBig12= 2.45D-08 9.64D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  7 Test12= 7.92D-14 1.00D-09 XBig12= 2.02D-10 9.61D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">21 vectors produced by pass  8 Test12= 7.92D-14 1.00D-09 XBig12= 1.73D-12 7.70D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 7.92D-14 1.00D-09 XBig12= 2.05D-14 8.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1130 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      414.02 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">413.420 26.106 519.266 -61.936 7.483 309.372</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.918 7.053 387.371 -50.790 1.963 292.869</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 O</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 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">0.03437 0.00562 0.00275 -0.00138 -0.00007 -0.00275 -0.00022 0.00439 0.00028 0.00022 -0.00036 0.00686 -0.00020 0.00049 0.00023 0.00004 0.00044 0.00017 0.00021 0.00002 0.00001 -0.00001 0.34369 0.08647 -0.01145 0.03773 0.04169 -0.02521 -0.00259 -0.02738 -0.00224 0.03653 0.00143 0.00147 -0.00289 0.00863 0.03821 0.02919 -0.01231 -0.00154 -0.01645 -0.00176 0.02102 0.00113 0.00100 -0.00170 0.05343 -0.00013</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">19.32201 3.16092 1.54481 -0.77668 -0.14962 -1.54474 -0.49414 2.46600 0.62207 0.50084 -0.79722 3.85840 -0.11232 0.27378 0.12898 0.09284 0.24685 0.38723 0.11754 0.03427 0.02561 -0.03214 55.52409 48.60415 -6.43628 21.20860 23.43518 -14.17166 -5.79617 -15.38760 -4.99881 20.53154 3.19893 3.27971 -6.45233 4.85331 21.47845 16.40777 -6.91955 -3.43099 -9.24906 -3.94163 11.81267 2.51593 2.23399 -3.79744 48.38146 0.03878</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">6.89457 1.12790 0.55123 -0.27714 -0.05339 -0.55120 -0.17632 0.87993 0.22197 0.17871 -0.28447 1.37677 -0.04008 0.09769 0.04602 0.03313 0.08808 0.13817 0.04194 0.01223 0.00914 -0.01147 19.81237 17.34317 -2.29662 7.56776 8.36225 -5.05680 -2.06822 -5.49068 -1.78370 7.32616 1.14146 1.17028 -2.30235 1.73178 7.66404 5.85470 -2.46907 -1.22426 -3.30030 -1.40647 4.21506 0.89775 0.79714 -1.35502 17.26371 0.01384</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="48">6.44513 1.05437 0.51529 -0.25907 -0.04991 -0.51527 -0.16483 0.82257 0.20750 0.16706 -0.26592 1.28702 -0.03746 0.09132 0.04302 0.03097 0.08234 0.12917 0.03921 0.01143 0.00854 -0.01072 18.52084 16.21260 -2.14691 7.07443 7.81713 -4.72716 -1.93340 -5.13275 -1.66742 6.84858 1.06705 1.09399 -2.15227 1.61889 7.16444 5.47304 -2.30811 -1.14446 -3.08516 -1.31478 3.94028 0.83922 0.74518 -1.26669 16.13832 0.01294</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">0.012978 0.006234 0.012427 -0.006106 -0.000512 -0.003238 0.007273 0.011882 -0.000501 0.001284 0.000179 0.016667 0.000134 0.003962 0.000465 0.000722 0.001461 0.004649 0.002156 0.000455 0.000471 0.000431 -0.646941 -0.322689 0.103787 -0.083728 -0.083603 0.048715 -0.002333 0.053687 0.005815 -0.096957 0.000851 0.005687 0.004672 -0.054297 0.065152 0.076264 -0.025772 0.002138 -0.025667 -0.008128 0.034150 -0.001849 -0.003068 -0.004626 0.065066 -0.024747</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="48">0.008683 0.001001 -0.008554 0.007892 -0.003577 0.005438 -0.004524 -0.007858 0.000651 0.000358 0.002247 -0.004223 0.002781 0.001496 0.001579 0.000059 0.000028 -0.005322 0.000158 0.000409 -0.000259 0.000394 1.400648 -0.369345 0.042599 -0.083473 -0.080092 0.043419 0.008241 0.039568 0.005929 -0.095619 0.002874 -0.001438 -0.003748 0.114800 -0.044061 -0.046952 0.035313 -0.002806 0.035947 0.006980 -0.051388 0.004161 0.005604 0.010601 -0.078456 -0.040996</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="48">-0.021662 -0.007235 -0.003873 -0.001786 0.004089 -0.002200 -0.002749 -0.004024 -0.000151 -0.001642 -0.002426 -0.012443 -0.002915 -0.005458 -0.002044 -0.000781 -0.001489 0.000673 -0.002314 -0.000863 -0.000211 -0.000826 -0.753707 0.692034 -0.146386 0.167201 0.163696 -0.092134 -0.005908 -0.093255 -0.011744 0.192575 -0.003724 -0.004249 -0.000924 -0.060503 -0.021091 -0.029312 -0.009541 0.000668 -0.010280 0.001148 0.017238 -0.002312 -0.002536 -0.005975 0.013390 0.065743</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">0.051081 -0.013633 -0.007769 0.007201 0.001752 0.009459 0.002058 -0.007549 0.001719 0.002034 0.002306 -0.016588 -0.003758 -0.005034 -0.001731 -0.002862 -0.003695 -0.006944 -0.000707 -0.001439 -0.001716 -0.001267 1.039312 -0.010292 0.033094 -0.001594 0.007754 0.005292 -0.007319 0.004425 0.002225 0.009693 0.003754 0.004086 0.014897 -0.029131 -0.037191 0.001068 0.008775 -0.001098 0.004535 0.000710 -0.010343 0.000318 -0.000201 0.000506 -0.036449 0.006035</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="48">0.016275 0.013295 0.016484 -0.005630 0.002654 -0.007980 -0.002834 0.017895 0.000996 -0.000495 0.001059 -0.003103 0.001391 -0.003717 0.000415 0.002319 -0.002166 -0.011094 -0.000150 0.000459 -0.001694 -0.000434 -0.059531 0.192995 -0.039584 -0.007135 0.007381 -0.006168 0.000751 -0.009667 -0.004730 0.018170 -0.001157 -0.001484 -0.003025 -0.065735 0.063993 0.072628 -0.039454 -0.008783 -0.041454 -0.006523 0.089405 -0.001260 -0.000527 0.004038 0.099697 0.041308</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="48">0.024984 -0.003077 -0.010905 0.004007 0.004051 0.004239 0.000770 -0.006430 0.001409 0.000142 -0.000011 0.001122 -0.002024 0.003420 0.000167 -0.002183 0.001684 0.005760 0.000685 -0.000415 0.001408 0.000496 0.009645 0.020763 -0.040347 0.065737 0.066770 -0.025985 -0.002493 -0.025524 -0.007956 0.049418 -0.001375 -0.000919 -0.000483 0.001932 -0.003786 -0.006144 0.008342 0.001249 0.004264 -0.009006 -0.008776 0.000102 0.000361 0.000497 -0.009600 -0.000549</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">-0.5319 0.7272 -0.4339 -0.5103 0.1337 0.8496 0.6758 0.6733 0.2999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0436 -0.0275 0.0711</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.849 -3.691 9.539</vector3>
                     <vector3 dictRef="g:coupling.g">-2.087 -1.317 3.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.951 -1.231 3.182</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">-0.608 -0.3369 0.7189 0.2493 0.7786 0.5758 0.7538 -0.5293 0.3895</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.0056 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.286 -0.757 3.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 -0.27 1.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 -0.252 1.015</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">-0.2363 0.6303 0.7395 0.582 0.7013 -0.4117 0.7781 -0.3331 0.5325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0184 -0.0086 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.474 -1.154 3.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.883 -0.412 1.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.825 -0.385 1.21</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">0.7781 -0.3634 0.5124 -0.5265 0.0676 0.8475 0.3426 0.9292 0.1388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 0.002 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.768 0.273 1.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.631 0.097 0.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.59 0.091 0.499</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">-0.138 0.9242 -0.356 0.9144 -0.0192 -0.4043 0.3805 0.3813 0.8425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0017 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.881 -0.919 3.8</vector3>
                     <vector3 dictRef="g:coupling.g">-1.028 -0.328 1.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.961 -0.307 1.267</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">0.7039 -0.4332 0.5629 -0.43 0.3709 0.8231 0.5653 0.8215 -0.0748</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 0.0039 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.072 0.521 1.552</vector3>
                     <vector3 dictRef="g:coupling.g">-0.739 0.186 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.691 0.174 0.518</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">-0.2411 0.8451 -0.4771 0.1337 0.5159 0.8462 0.9612 0.1403 -0.2374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0027 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.959 -1.455 4.414</vector3>
                     <vector3 dictRef="g:coupling.g">-1.056 -0.519 1.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.987 -0.485 1.472</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">-0.4845 0.2209 0.8465 0.3514 0.9353 -0.0429 0.8011 -0.2766 0.5307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0104 0.0263</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.14 -1.395 3.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.763 -0.498 1.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.714 -0.465 1.179</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">0.8064 -0.5911 0.0184 -0.306 -0.3904 0.8683 0.5061 0.7059 0.4956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.927 -0.606 1.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.331 -0.216 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.309 -0.202 0.511</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">0.3745 -0.3858 0.8432 -0.4951 0.6857 0.5336 0.784 0.6172 -0.0657</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.001 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.028 -0.533 1.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.367 -0.19 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.343 -0.178 0.521</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">-0.4402 0.1969 0.8761 0.706 -0.527 0.4731 0.5548 0.8268 0.093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -8.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.58 -0.444 2.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.159 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.527 -0.148 0.675</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">0.4587 0.7492 0.4778 -0.1665 -0.4557 0.8744 0.8729 -0.4806 -0.0843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0124 0.0261</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.833 -1.669 3.502</vector3>
                     <vector3 dictRef="g:coupling.g">-0.654 -0.596 1.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.557 1.168</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">-0.1261 0.2322 0.9645 0.8211 0.5701 -0.0299 -0.5567 0.7881 -0.2626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0025 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.481 -0.339 0.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.121 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.113 0.274</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">0.1993 -0.2573 0.9456 0.6429 0.7626 0.072 0.7396 -0.5935 -0.3174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0024 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.325 1.288</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.116 0.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.109 0.43</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">-0.2535 -0.1591 0.9541 0.7658 0.5696 0.2985 -0.591 0.8063 -0.0226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.293 -0.089 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.032 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.03 0.127</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">0.1319 0.7116 0.6901 0.7477 0.3856 -0.5406 0.6508 -0.5873 0.4812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0024 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.381 -1.297 2.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.463 0.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.433 0.893</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">0.6692 0.7289 0.1443 0.1787 -0.3463 0.9209 0.7213 -0.5905 -0.362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.407 -0.341 0.748</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.122 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.114 0.249</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">0.3601 0.9227 -0.138 0.601 -0.1163 0.7908 0.7136 -0.3677 -0.5964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0086 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.745 -4.591 9.336</vector3>
                     <vector3 dictRef="g:coupling.g">-1.693 -1.638 3.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.583 -1.531 3.114</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">-0.007 -0.2519 0.9677 0.3288 0.9134 0.2402 0.9444 -0.3198 -0.0764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 1.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 0.011 0.323</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 0.004 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 0.004 0.108</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">0.6385 0.4614 -0.6159 0.3242 0.5646 0.759 0.698 -0.6843 0.2109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.549 -0.521 1.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.186 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.174 0.357</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">0.3955 0.8454 -0.359 0.6447 0.0229 0.7641 0.6542 -0.5336 -0.5359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.853 1.739</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.304 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.284 0.58</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">-0.0534 -0.3768 0.9247 0.7232 0.624 0.2961 0.6886 -0.6846 -0.2392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 -0.448 0.983</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.16 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.149 0.328</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">0.9092 -0.3797 0.1707 -0.1554 0.0709 0.9853 0.3863 0.9224 -0.0054</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0922 -0.7436 1.8358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.123 -28.68 70.803</vector3>
                     <vector3 dictRef="g:coupling.g">-15.031 -10.234 25.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.051 -9.567 23.617</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">0.5438 0.8314 -0.1141 0.8196 -0.5553 -0.1409 0.1805 0.0169 0.9834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3789 -0.3489 0.7278</vector3>
                     <vector3 dictRef="g:coupling.mhz">-50.848 -46.818 97.666</vector3>
                     <vector3 dictRef="g:coupling.g">-18.144 -16.706 34.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.961 -15.617 32.578</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">0.1252 0.1752 0.9765 -0.453 0.8858 -0.1008 0.8827 0.4298 -0.1902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1587 0.0303 0.1284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.296 4.061 17.234</vector3>
                     <vector3 dictRef="g:coupling.g">-7.599 1.449 6.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.103 1.355 5.749</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">-0.0101 0.9709 -0.2394 0.9996 0.0164 0.0241 -0.0273 0.2391 0.9706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0997 -0.0839 0.1836</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.374 -11.262 24.636</vector3>
                     <vector3 dictRef="g:coupling.g">-4.772 -4.019 8.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.461 -3.757 8.218</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">-0.3464 0.9115 -0.2217 0.9374 0.3278 -0.1173 0.0343 0.2485 0.968</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0993 -0.0818 0.1811</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.322 -10.979 24.301</vector3>
                     <vector3 dictRef="g:coupling.g">-4.754 -3.918 8.671</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.444 -3.662 8.106</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">0.035 0.1804 0.983 -0.6879 0.7178 -0.1072 0.725 0.6724 -0.1493</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0971 0.0422 0.0549</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.033 5.667 7.366</vector3>
                     <vector3 dictRef="g:coupling.g">-4.651 2.022 2.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.347 1.89 2.457</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">0.5134 0.3813 0.7688 0.7321 0.2728 -0.6242 -0.4477 0.8833 -0.1391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0057 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.544 -3.041 6.585</vector3>
                     <vector3 dictRef="g:coupling.g">-1.265 -1.085 2.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.182 -1.014 2.197</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">0.0572 0.1797 0.9821 -0.4298 0.8923 -0.1383 0.9011 0.4142 -0.1283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0985 0.0414 0.0571</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.216 5.554 7.662</vector3>
                     <vector3 dictRef="g:coupling.g">-4.716 1.982 2.734</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.408 1.853 2.556</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">0.1724 0.328 0.9288 0.7995 -0.5974 0.0625 0.5753 0.7318 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 0.0038 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.234 2.019 6.215</vector3>
                     <vector3 dictRef="g:coupling.g">-2.938 0.72 2.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.746 0.673 2.073</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">-0.5493 0.8293 -0.1031 0.8331 0.5338 -0.1449 0.0652 0.1655 0.9841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1082 -0.0939 0.2021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.517 -12.601 27.118</vector3>
                     <vector3 dictRef="g:coupling.g">-5.18 -4.496 9.676</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.842 -4.203 9.046</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">0.1411 0.1186 0.9829 0.7877 -0.6149 -0.0389 0.5997 0.7797 -0.1801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.002 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.164 -1.079 3.243</vector3>
                     <vector3 dictRef="g:coupling.g">-0.772 -0.385 1.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.722 -0.36 1.082</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">0.055 0.2164 0.9748 -0.4328 0.8849 -0.172 0.8998 0.4124 -0.1423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0033 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.421 -1.738 4.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.864 -0.62 1.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.807 -0.58 1.387</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">-0.6072 0.7879 -0.1022 0.0618 0.1752 0.9826 0.7921 0.5904 -0.1551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0152 -0.0012 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.092 -0.641 8.733</vector3>
                     <vector3 dictRef="g:coupling.g">-2.887 -0.229 3.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.699 -0.214 2.913</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">0.6977 0.0791 0.7121 -0.69 -0.1935 0.6975 -0.193 0.9779 0.0804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1247 0.004 0.1207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.733 0.535 16.198</vector3>
                     <vector3 dictRef="g:coupling.g">-5.971 0.191 5.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.581 0.178 5.403</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">0.4702 0.6511 -0.5958 -0.1528 0.7249 0.6717 0.8693 -0.2248 0.4403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0675 -0.0397 0.1072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.051 -5.332 14.383</vector3>
                     <vector3 dictRef="g:coupling.g">-3.23 -1.902 5.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.019 -1.778 4.798</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">-0.4342 0.2727 0.8585 0.1337 0.962 -0.2379 0.8908 -0.0115 0.4542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.068 -0.0453 0.1133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.125 -6.077 15.201</vector3>
                     <vector3 dictRef="g:coupling.g">-3.256 -2.168 5.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.044 -2.027 5.071</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">0.768 -0.1264 0.6279 -0.6379 -0.0631 0.7675 0.0573 0.99 0.1291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0595 0.0226 0.0369</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.981 3.028 4.953</vector3>
                     <vector3 dictRef="g:coupling.g">-2.848 1.08 1.767</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.662 1.01 1.652</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">0.6737 -0.0395 0.7379 0.1181 0.9915 -0.0548 0.7295 -0.124 -0.6727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.003 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.958 -1.604 5.561</vector3>
                     <vector3 dictRef="g:coupling.g">-1.412 -0.572 1.984</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.32 -0.535 1.855</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">0.7671 -0.0643 0.6382 -0.6408 -0.031 0.7671 0.0295 0.9975 0.065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0605 0.0242 0.0364</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.123 3.244 4.879</vector3>
                     <vector3 dictRef="g:coupling.g">-2.899 1.158 1.741</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.71 1.082 1.627</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">0.8098 0.2235 0.5425 -0.5509 0.6078 0.572 0.2018 0.762 -0.6153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0021 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.564 -1.141 7.705</vector3>
                     <vector3 dictRef="g:coupling.g">-2.342 -0.407 2.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.189 -0.381 2.57</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">-0.6747 -0.04 0.737 0.0324 0.996 0.0838 0.7374 -0.0804 0.6707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0641 -0.0525 0.1166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.605 -7.04 15.645</vector3>
                     <vector3 dictRef="g:coupling.g">-3.071 -2.512 5.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.87 -2.348 5.219</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">0.6416 -0.0375 0.7661 0.7653 -0.0358 -0.6427 0.0516 0.9987 0.0057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -8.0E-4 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.799 -0.43 2.229</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.153 0.795</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.143 0.744</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">0.8513 -0.002 0.5246 -0.524 -0.0525 0.8501 -0.0259 0.9986 0.0458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.81 -1.191 3.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.646 -0.425 1.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.604 -0.397 1.001</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">-0.6461 -0.0026 0.7633 0.762 -0.0596 0.6448 0.0438 0.9982 0.0405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0012 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.013 -0.666 5.679</vector3>
                     <vector3 dictRef="g:coupling.g">-1.789 -0.238 2.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.672 -0.222 1.894</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">0.3877 0.8754 -0.2886 -0.4782 0.4587 0.749 0.7881 -0.1524 0.5964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0914 -0.0561 0.1476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.767 -12.136 31.902</vector3>
                     <vector3 dictRef="g:coupling.g">-7.053 -4.33 11.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.593 -4.048 10.641</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">PT29056.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Apr  1 21:38:40 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-10.31822 -10.31791 -10.31783 -10.31749 -10.31740 -10.31643 -10.31522 -10.31283 -10.31268 -10.31009 -10.30971 -10.30959 -10.30886 -10.30596 -10.30527 -10.30341 -10.30301 -10.30296 -10.30260 -10.30260 -10.30032 -10.30002 -10.29952 -6.75809 -4.91137 -4.90908 -4.90881 -1.07263 -1.02529 -0.96391 -0.96081 -0.95301 -0.94997 -0.87793 -0.85697 -0.84965 -0.84842 -0.84645 -0.84388 -0.83956 -0.83586 -0.77129 -0.72953 -0.70627 -0.70447 -0.70298 -0.69691 -0.69523 -0.68587 -0.66760 -0.63928 -0.62281 -0.61565 -0.60988 -0.58306 -0.56479 -0.55764 -0.55494 -0.54861 -0.54335 -0.54042 -0.53544 -0.52855 -0.52743 -0.51919 -0.51497 -0.51300 -0.50983 -0.50602 -0.50445 -0.49469 -0.48236 -0.47623 -0.46910 -0.45802 -0.45371 -0.44655 -0.44266 -0.43706 -0.43431 -0.43241 -0.42807 -0.42405 -0.41725 -0.39475 -0.38601 -0.36281 -0.35515 -0.35118 -0.34388 -0.34265 -0.34082 -0.33880 -0.33605 -0.33116 -0.22983</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="395">0.02415 0.03920 0.04321 0.04992 0.05162 0.05660 0.06189 0.09814 0.13602 0.15396 0.15650 0.15743 0.16207 0.17474 0.18119 0.18730 0.19292 0.19604 0.20034 0.20633 0.21105 0.21355 0.21590 0.22100 0.22829 0.23153 0.23585 0.23842 0.24195 0.24783 0.25049 0.25176 0.25740 0.26157 0.27225 0.28522 0.31210 0.32865 0.33021 0.34765 0.35320 0.35842 0.35959 0.36116 0.36365 0.36723 0.36994 0.37109 0.37619 0.37886 0.38202 0.38502 0.39367 0.40172 0.40957 0.42557 0.42968 0.43482 0.44938 0.45910 0.46169 0.47024 0.48652 0.48892 0.49276 0.49799 0.49961 0.51005 0.51119 0.51682 0.51876 0.52184 0.53073 0.53290 0.53487 0.54215 0.54575 0.55129 0.55342 0.55846 0.56206 0.56264 0.56813 0.57239 0.57699 0.57916 0.58252 0.58428 0.58993 0.59808 0.60702 0.61463 0.62184 0.62586 0.62736 0.63851 0.64147 0.65942 0.66253 0.66700 0.67587 0.68755 0.69436 0.69831 0.70053 0.70295 0.70930 0.71748 0.72013 0.72780 0.73216 0.73764 0.73940 0.74298 0.74585 0.74683 0.74995 0.75362 0.75524 0.75848 0.76136 0.76296 0.76758 0.77436 0.77560 0.78059 0.78545 0.78895 0.79283 0.80164 0.80540 0.80844 0.81050 0.81232 0.81494 0.81950 0.82101 0.82577 0.83410 0.83501 0.84937 0.85134 0.85559 0.86238 0.86629 0.87510 0.87870 0.88595 0.89130 0.89479 0.90236 0.91107 0.91851 0.93206 0.93940 0.94342 0.95250 0.95436 0.96187 0.97167 0.97585 0.99563 1.00933 1.02564 1.04152 1.04363 1.05090 1.07130 1.07487 1.08806 1.09607 1.11810 1.13012 1.14083 1.15779 1.16971 1.17797 1.19112 1.19244 1.21469 1.23473 1.23958 1.25067 1.27361 1.28121 1.28556 1.29171 1.29828 1.29930 1.31248 1.31668 1.32070 1.32517 1.32728 1.32988 1.33455 1.34118 1.34580 1.34805 1.35679 1.36154 1.37151 1.37342 1.38372 1.38595 1.38986 1.39301 1.40254 1.40429 1.41950 1.42642 1.43700 1.44229 1.46946 1.48132 1.54599 1.58308 1.60022 1.61057 1.63012 1.63895 1.66107 1.66625 1.72712 1.74283 1.75413 1.75729 1.75965 1.76623 1.77330 1.77906 1.78602 1.79114 1.79830 1.80052 1.80654 1.81270 1.81677 1.82140 1.82624 1.83243 1.83421 1.83675 1.83756 1.84031 1.84132 1.84630 1.84911 1.85048 1.85367 1.85722 1.86588 1.87180 1.87641 1.88109 1.88700 1.89293 1.89805 1.90433 1.90862 1.91205 1.93016 1.93837 1.94303 1.94777 1.95209 1.96883 1.98447 1.99804 2.02574 2.02923 2.03146 2.03215 2.04120 2.04362 2.05281 2.05550 2.06125 2.06657 2.06996 2.07464 2.07604 2.08004 2.08536 2.08995 2.09840 2.11348 2.12727 2.14973 2.15952 2.18214 2.18881 2.19640 2.20501 2.20649 2.22119 2.22626 2.23386 2.23847 2.24184 2.24288 2.25108 2.25910 2.26780 2.28276 2.29115 2.30675 2.32583 2.35419 2.35850 2.36333 2.36984 2.37221 2.37675 2.37896 2.38096 2.38785 2.38870 2.39232 2.39690 2.40287 2.41217 2.42014 2.42186 2.42794 2.42994 2.43079 2.43641 2.44566 2.46845 2.47218 2.49489 2.50590 2.53936 2.60693 2.61055 2.61701 2.65417 2.66222 2.67529 2.68686 2.69163 2.69769 2.70010 2.71146 2.71520 2.71972 2.72095 2.72322 2.73183 2.75314 2.77603 2.78400 2.78875 2.81048 2.81277 2.81416 2.81756 2.82223 2.82544 2.82803 2.83269 2.83948 2.88039 2.90834 2.94800 2.95471 2.95815 2.96003 2.96287 2.96644 2.97099 2.97306 2.98025 2.98925 2.99889 3.02480 3.10804 3.11805 3.13335 3.16856 3.17621 3.19995 3.20535 3.22808 3.23920 3.29021 3.29079 3.33644 3.42366 3.47733 3.68911 3.69354 3.71561 3.72909</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="99">-77.31430 -19.21117 -14.47904 -10.34156 -10.32211 -10.31949 -10.31780 -10.31742 -10.31737 -10.31693 -10.31642 -10.31493 -10.31281 -10.31239 -10.31009 -10.30974 -10.30970 -10.30897 -10.30444 -10.30386 -10.30371 -10.30334 -10.30184 -10.30153 -10.30127 -10.30067 -10.30016 -10.29732 -6.75789 -4.91090 -4.90898 -4.90877 -1.06414 -0.99397 -0.96325 -0.96015 -0.94899 -0.94143 -0.87139 -0.85054 -0.84863 -0.84803 -0.84576 -0.84097 -0.83611 -0.83325 -0.75953 -0.72151 -0.70475 -0.70273 -0.69898 -0.69504 -0.69342 -0.68345 -0.66370 -0.63394 -0.61922 -0.61140 -0.60467 -0.57749 -0.56025 -0.55349 -0.54849 -0.54677 -0.54162 -0.53501 -0.53330 -0.52565 -0.51905 -0.51471 -0.51356 -0.51107 -0.50622 -0.50391 -0.50199 -0.48549 -0.47936 -0.47157 -0.46526 -0.45326 -0.44397 -0.44207 -0.43608 -0.43378 -0.43116 -0.43012 -0.42400 -0.42010 -0.41141 -0.37524 -0.36620 -0.35063 -0.34543 -0.34284 -0.34165 -0.33440 -0.33302 -0.32989 -0.32382</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="397">-0.07184 -0.01630 0.02698 0.04534 0.05050 0.05365 0.05449 0.06069 0.06852 0.12338 0.13723 0.15456 0.15798 0.16010 0.16360 0.17559 0.18558 0.18915 0.19386 0.19641 0.20061 0.21012 0.21232 0.21493 0.21691 0.22541 0.22887 0.23703 0.23817 0.23960 0.24330 0.24893 0.25080 0.25384 0.25896 0.26646 0.27524 0.29157 0.31828 0.33310 0.33885 0.35051 0.35699 0.35916 0.36174 0.36246 0.36547 0.36810 0.37064 0.37343 0.37706 0.37977 0.38346 0.38606 0.39639 0.40354 0.41799 0.42734 0.43052 0.43629 0.45148 0.46153 0.46504 0.47256 0.48892 0.48976 0.49477 0.50053 0.50075 0.51204 0.51321 0.51834 0.52100 0.52485 0.53315 0.53527 0.53991 0.54560 0.54874 0.55356 0.55585 0.56016 0.56301 0.56429 0.57015 0.57408 0.57906 0.58277 0.58512 0.58859 0.59131 0.60146 0.61133 0.61857 0.62449 0.62837 0.62868 0.63921 0.64389 0.66284 0.66362 0.66927 0.67934 0.68982 0.69730 0.70227 0.70357 0.70503 0.71276 0.71869 0.72217 0.72885 0.73323 0.73791 0.74069 0.74403 0.74642 0.74813 0.75145 0.75416 0.75689 0.76015 0.76330 0.76394 0.76923 0.77559 0.77825 0.78245 0.78782 0.78980 0.79451 0.80321 0.80733 0.80941 0.81140 0.81388 0.81618 0.82153 0.82320 0.82694 0.83553 0.83625 0.85045 0.85404 0.85724 0.86489 0.86744 0.87747 0.88093 0.88809 0.89467 0.89673 0.90479 0.91466 0.92088 0.93355 0.94163 0.94604 0.95380 0.95758 0.96396 0.97388 0.97989 0.99722 1.01134 1.02991 1.04467 1.04520 1.05295 1.07302 1.08013 1.09472 1.10251 1.12219 1.13198 1.14383 1.16094 1.17428 1.18059 1.19326 1.19452 1.22069 1.23951 1.24270 1.26041 1.27505 1.28416 1.28905 1.29420 1.29950 1.30076 1.31382 1.31779 1.32152 1.32577 1.32819 1.33120 1.33557 1.34351 1.34747 1.35015 1.35897 1.36399 1.37279 1.37531 1.38529 1.38812 1.39108 1.39456 1.40410 1.40662 1.42160 1.42943 1.44073 1.44565 1.47123 1.48755 1.55054 1.58819 1.60144 1.61307 1.63395 1.64158 1.66352 1.66832 1.72901 1.74571 1.75490 1.75814 1.76116 1.76754 1.77608 1.78008 1.78728 1.79141 1.80025 1.80251 1.80743 1.81486 1.81959 1.82327 1.82790 1.83456 1.83554 1.83898 1.84029 1.84191 1.84285 1.84851 1.84970 1.85139 1.85725 1.85870 1.86850 1.87449 1.87792 1.88576 1.89010 1.89386 1.89998 1.90567 1.91194 1.91415 1.93104 1.93987 1.94389 1.94923 1.95539 1.97166 1.99078 2.00024 2.02861 2.03155 2.03279 2.03492 2.04305 2.04533 2.05658 2.06082 2.06181 2.06720 2.07201 2.07574 2.07758 2.08199 2.09052 2.09408 2.09990 2.11905 2.12869 2.15248 2.16582 2.18716 2.19237 2.20267 2.20797 2.21254 2.22529 2.22763 2.23998 2.24144 2.24438 2.24516 2.25340 2.26247 2.27334 2.28415 2.29393 2.32593 2.33709 2.36006 2.36388 2.36739 2.37053 2.37611 2.38110 2.38270 2.38476 2.39000 2.39381 2.39645 2.40242 2.40790 2.41368 2.42122 2.42660 2.42937 2.43320 2.43553 2.44079 2.44793 2.47279 2.48200 2.51415 2.52287 2.56009 2.60726 2.61138 2.62105 2.66367 2.67167 2.68309 2.68973 2.69385 2.69942 2.70115 2.71571 2.71821 2.72033 2.72189 2.72569 2.73682 2.75937 2.77839 2.78598 2.79865 2.81285 2.81436 2.81551 2.81815 2.82337 2.82801 2.83054 2.83907 2.84380 2.88154 2.91259 2.94875 2.95629 2.95923 2.96083 2.96485 2.96828 2.97233 2.97523 2.98173 2.99155 3.00614 3.03578 3.10872 3.11849 3.14145 3.17609 3.17961 3.20010 3.20559 3.23124 3.24290 3.29049 3.29114 3.34090 3.43155 3.47842 3.68929 3.69391 3.71723 3.73100</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.39161496e+00 8.91465403e-01 -1.09942471e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">4.13419530e+02 2.61056454e+01 5.19266207e+02 -6.19358944e+01 7.48321158e+00 3.09372486e+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">-9.8688 -0.0011 0.0007 0.0011 5.2646 7.9762 20.7939 28.3100 34.5743</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">20.0202 28.2842 34.3906 42.1798 49.8900 56.1924 57.0377 69.4698 72.8009 100.3935 110.9908 168.7527 177.5624 190.9351 221.2347 234.8197 246.8416 255.5009 300.7035 303.6039 375.6621 387.9667 405.4279 413.3971 415.8843 416.7078 428.9593 461.2857 469.6901 495.5367 525.2638 536.6912 553.3041 601.9818 626.2631 629.8457 630.7767 631.4091 633.2404 696.1675 704.6080 715.5392 722.1909 723.7008 724.3163 744.1765 768.7312 778.9351 785.4291 787.9880 808.6521 849.4731 873.9186 883.7252 885.0263 926.4476 932.3001 957.8956 972.5109 974.4081 1001.1006 1011.0134 1012.3294 1017.7465 1018.1095 1021.2251 1027.9025 1029.8624 1030.9269 1039.1231 1052.3847 1052.8603 1055.9866 1057.3551 1057.9319 1058.8769 1106.0032 1108.5227 1108.9614 1114.4759 1131.2483 1151.9171 1163.3889 1164.3753 1165.4071 1168.8278 1169.1013 1186.3228 1191.9777 1194.2045 1197.7945 1257.5583 1299.1150 1316.4242 1325.1507 1328.3346 1336.8716 1360.9000 1361.4205 1366.8554 1369.2967 1369.7872 1477.0220 1478.0574 1479.6608 1492.2841 1515.8123 1523.1953 1524.7852 1526.0688 1631.9255 1649.4263 1653.8455 1663.2509 1665.0949 1673.6183 1678.0554 1681.8422 3202.3986 3203.6315 3207.8823 3208.5189 3209.0944 3210.6126 3214.9031 3215.9362 3219.4351 3219.9169 3220.5716 3221.9642 3225.3431 3226.8898 3226.9264 3228.8100 3229.8319 3232.4019 3232.8363 3233.6241</array>
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               <property dictRef="cc:zeropoint">
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                  </list>
               </property>
               <property>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.706</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.557</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">1.969</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.852</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.788</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.441</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.434</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3824166</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4058074</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1434.3528922</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8841095,9.5414336,-11.425543,-3.8015404,-7.7358131,6.0848038</scalar>
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