<?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-ZOIDBERG</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">31-Mar-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">47</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">47</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="4.21997" y3="-0.40049" z3="0.31235"/>
                  <atom elementType="C" id="a2" x3="5.49847" y3="-0.94808" z3="0.13502"/>
                  <atom elementType="C" id="a3" x3="4.08011" y3="0.96258" z3="0.60006"/>
                  <atom elementType="C" id="a4" x3="6.62434" y3="-0.1322" z3="0.22124"/>
                  <atom elementType="H" id="a5" x3="5.61554" y3="-2.01481" z3="-0.07762"/>
                  <atom elementType="C" id="a6" x3="5.21187" y3="1.77162" z3="0.69525"/>
                  <atom elementType="H" id="a7" x3="3.08311" y3="1.38367" z3="0.74565"/>
                  <atom elementType="C" id="a8" x3="6.48211" y3="1.22791" z3="0.50276"/>
                  <atom elementType="H" id="a9" x3="7.61794" y3="-0.56169" z3="0.0749"/>
                  <atom elementType="H" id="a10" x3="5.09844" y3="2.83541" z3="0.91644"/>
                  <atom elementType="H" id="a11" x3="7.36615" y3="1.86584" z3="0.57404"/>
                  <atom elementType="C" id="a12" x3="2.65184" y3="-2.0924" z3="-1.51452"/>
                  <atom elementType="C" id="a13" x3="1.7659" y3="-3.14866" z3="-1.7668"/>
                  <atom elementType="C" id="a14" x3="3.33473" y3="-1.48851" z3="-2.57803"/>
                  <atom elementType="C" id="a15" x3="1.55097" y3="-3.58324" z3="-3.07378"/>
                  <atom elementType="H" id="a16" x3="1.23645" y3="-3.63038" z3="-0.93981"/>
                  <atom elementType="C" id="a17" x3="3.12478" y3="-1.93556" z3="-3.88156"/>
                  <atom elementType="H" id="a18" x3="4.02529" y3="-0.66214" z3="-2.39317"/>
                  <atom elementType="C" id="a19" x3="2.23108" y3="-2.97818" z3="-4.13096"/>
                  <atom elementType="H" id="a20" x3="0.85345" y3="-4.40171" z3="-3.26515"/>
                  <atom elementType="H" id="a21" x3="3.65786" y3="-1.46069" z3="-4.70838"/>
                  <atom elementType="H" id="a22" x3="2.06604" y3="-3.32204" z3="-5.15471"/>
                  <atom elementType="P" id="a23" x3="2.78057" y3="-1.50144" z3="0.21252"/>
                  <atom elementType="N" id="a24" x3="-0.00101" y3="0.44943" z3="1.05331"/>
                  <atom elementType="C" id="a25" x3="-1.31543" y3="0.16952" z3="0.73411"/>
                  <atom elementType="C" id="a26" x3="-1.98813" y3="-0.90402" z3="1.46729"/>
                  <atom elementType="C" id="a27" x3="-3.02286" y3="-1.6767" z3="0.89436"/>
                  <atom elementType="C" id="a28" x3="-1.5499" y3="-1.25449" z3="2.76369"/>
                  <atom elementType="C" id="a29" x3="-3.60275" y3="-2.72893" z3="1.59644"/>
                  <atom elementType="H" id="a30" x3="-3.34947" y3="-1.4742" z3="-0.12707"/>
                  <atom elementType="C" id="a31" x3="-2.13693" y3="-2.30484" z3="3.46151"/>
                  <atom elementType="H" id="a32" x3="-0.74571" y3="-0.67757" z3="3.22494"/>
                  <atom elementType="C" id="a33" x3="-3.17037" y3="-3.04743" z3="2.88597"/>
                  <atom elementType="H" id="a34" x3="-4.39396" y3="-3.31664" z3="1.1242"/>
                  <atom elementType="H" id="a35" x3="-1.78564" y3="-2.54498" z3="4.46817"/>
                  <atom elementType="H" id="a36" x3="-3.62943" y3="-3.87348" z3="3.43391"/>
                  <atom elementType="C" id="a37" x3="-1.9419" y3="1.00389" z3="-0.27794"/>
                  <atom elementType="C" id="a38" x3="-3.34566" y3="1.16659" z3="-0.37611"/>
                  <atom elementType="C" id="a39" x3="-1.13906" y3="1.74295" z3="-1.18166"/>
                  <atom elementType="C" id="a40" x3="-3.90707" y3="1.98752" z3="-1.34728"/>
                  <atom elementType="H" id="a41" x3="-4.00235" y3="0.66596" z3="0.3368"/>
                  <atom elementType="C" id="a42" x3="-1.70893" y3="2.55939" z3="-2.15124"/>
                  <atom elementType="H" id="a43" x3="-0.05259" y3="1.65969" z3="-1.12299"/>
                  <atom elementType="C" id="a44" x3="-3.09725" y3="2.68431" z3="-2.24893"/>
                  <atom elementType="H" id="a45" x3="-4.99376" y3="2.0952" z3="-1.39344"/>
                  <atom elementType="H" id="a46" x3="-1.06058" y3="3.10522" z3="-2.84135"/>
                  <atom elementType="H" id="a47" x3="-3.54362" y3="3.32666" z3="-3.01146"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H20NP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.2479609999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;24;23;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47/rA:47nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.22,-.4005,.3124;5.4985,-.9481,.135;4.0801,.9626,.6001;6.6243,-.1322,.2212;5.6155,-2.0148,-.0776;5.2119,1.7716,.6953;3.0831,1.3837,.7457;6.4821,1.2279,.5028;7.6179,-.5617,.0749;5.0984,2.8354,.9164;7.3662,1.8658,.574;2.6518,-2.0924,-1.5145;1.7659,-3.1487,-1.7668;3.3347,-1.4885,-2.578;1.551,-3.5832,-3.0738;1.2365,-3.6304,-.9398;3.1248,-1.9356,-3.8816;4.0253,-.6621,-2.3932;2.2311,-2.9782,-4.131;.8535,-4.4017,-3.2652;3.6579,-1.4607,-4.7084;2.066,-3.322,-5.1547;2.7806,-1.5014,.2125;-.001,.4494,1.0533;-1.3154,.1695,.7341;-1.9881,-.904,1.4673;-3.0229,-1.6767,.8944;-1.5499,-1.2545,2.7637;-3.6027,-2.7289,1.5964;-3.3495,-1.4742,-.1271;-2.1369,-2.3048,3.4615;-.7457,-.6776,3.2249;-3.1704,-3.0474,2.886;-4.394,-3.3166,1.1242;-1.7856,-2.545,4.4682;-3.6294,-3.8735,3.4339;-1.9419,1.0039,-.2779;-3.3457,1.1666,-.3761;-1.1391,1.7429,-1.1817;-3.9071,1.9875,-1.3473;-4.0023,.666,.3368;-1.7089,2.5594,-2.1512;-.0526,1.6597,-1.123;-3.0972,2.6843,-2.2489;-4.9938,2.0952,-1.3934;-1.0606,3.1052,-2.8413;-3.5436,3.3267,-3.0115;</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/Gaussian16/g16/l1.exe "/tmp/Gau-71531.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=29-3diss_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="47">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="47">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="47">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 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</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="47">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 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</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="47">-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/Gaussian16/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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 6 6 7 8 12 12 12 13 13 14 14 15 15 17 17 19 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 23 4 5 6 7 8 9 8 10 24 11 13 14 23 15 16 17 18 19 20 19 21 22 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4021 1.4001 1.8149 1.3931 1.094 1.3945 1.092 1.3962 1.0923 1.3951 1.0924 3.2372 1.0925 1.4015 1.4007 1.8299 1.394 1.0937 1.394 1.0927 1.3951 1.0923 1.3957 1.0924 1.0925 1.3813 1.4638 1.4536 1.4128 1.4126 1.3915 1.0913 1.391 1.0919 1.3969 1.0929 1.3967 1.0929 1.0924 1.4166 1.4169 1.3901 1.0909 1.3898 1.0912 1.398 1.093 1.3974 1.093 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 3 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 7 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 24 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">119.8215 118.6403 121.5099 120.0251 120.1969 119.7768 119.854 119.6038 120.542 120.045 119.774 120.1796 120.229 119.638 120.1323 140.4621 120.0162 119.97 120.0137 119.7639 117.2419 122.8919 120.0782 120.1212 119.7995 119.8881 120.3783 119.7313 120.0077 119.7572 120.2342 120.2063 119.6617 120.1305 120.0486 119.9974 119.9538 107.6744 160.5831 118.0471 117.0458 124.8664 122.3158 119.9381 117.6254 120.9421 119.8198 119.1964 121.1192 119.0161 119.859 120.6088 119.3613 120.0246 120.4659 119.4959 120.038 119.2239 120.3571 120.4168 122.7699 119.9533 117.2199 121.0957 119.9022 118.9775 121.2705 119.3456 119.3795 120.7315 119.2904 119.9736 120.5772 119.3843 120.0384 119.0707 120.4379 120.4875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 23 23 2 2 23 23 2 3 1 1 5 5 1 1 7 7 1 6 2 2 9 9 3 3 10 10 3 14 14 23 23 13 13 23 23 13 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 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 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 3 3 3 3 23 23 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 24 13 13 13 13 14 14 14 14 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">4 5 4 5 6 7 6 7 12 12 8 9 8 9 8 10 8 10 24 24 6 11 6 11 4 11 4 11 25 15 16 15 16 17 18 17 18 1 1 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-1.1569 179.2354 -179.2513 1.141 0.6589 -179.4969 178.6972 -1.4586 -66.9902 114.949 0.8936 -179.5376 -179.497 0.0718 0.1009 179.7865 -179.7419 -0.0563 8.6198 -171.5371 -0.132 179.7561 -179.699 0.1891 -0.3671 179.7449 179.9489 0.0609 -98.8343 -0.9296 179.4481 175.5007 -4.1215 0.3467 179.8004 -175.8734 3.5803 168.2773 -15.4131 0.828 -179.5223 -179.5485 0.1012 0.3373 179.8839 -179.12 0.4265 -0.1424 179.7124 -179.7904 0.0643 -0.442 179.7033 -179.9863 0.1589 149.8317 -32.3752 -150.6514 25.2596 31.7443 -152.3447 -157.0501 20.1296 20.576 -162.2443 177.1511 -0.4806 1.1503 -176.4814 -177.461 3.4063 -1.3611 179.5063 -0.1756 -179.3375 177.4707 -1.6913 0.5965 -179.2174 179.7219 -0.092 -0.6267 179.918 178.5298 -0.9256 0.4179 179.873 -179.7692 -0.3141 179.1425 0.9638 1.8904 -176.2884 -179.3578 1.4086 -2.0245 178.742 -0.4954 -179.7235 177.6999 -1.5282 0.7602 -179.1694 179.9935 0.0639 -0.8382 179.8827 178.3847 -0.8944 0.7067 179.9855 -179.3641 -0.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">47</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 92 out of a maximum of 251</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="135">0.00000 0.00073 0.00201 0.00701 0.00782 0.01158 0.01447 0.01567 0.01796 0.01808 0.01838 0.01901 0.01947 0.02011 0.02040 0.02063 0.02079 0.02094 0.02104 0.02115 0.02126 0.02131 0.02136 0.02141 0.02147 0.02151 0.02158 0.02160 0.02166 0.02170 0.02173 0.02176 0.02185 0.02195 0.02214 0.02263 0.02293 0.02363 0.02475 0.02505 0.02675 0.02786 0.03327 0.05026 0.08121 0.10095 0.14780 0.14979 0.15783 0.15871 0.15909 0.15955 0.15982 0.15990 0.15995 0.15997 0.15999 0.16003 0.16003 0.16007 0.16010 0.16023 0.16035 0.16063 0.16149 0.18255 0.19138 0.20567 0.21205 0.21927 0.21991 0.22010 0.22018 0.22044 0.22126 0.22221 0.22354 0.23195 0.23699 0.23967 0.24147 0.24412 0.25310 0.25867 0.28620 0.30020 0.34237 0.34382 0.34468 0.34473 0.34478 0.34483 0.34499 0.34525 0.34527 0.34531 0.34537 0.34540 0.34544 0.34550 0.34577 0.34602 0.34659 0.34860 0.34975 0.35007 0.36177 0.36657 0.40370 0.40662 0.41360 0.41866 0.41908 0.42111 0.42341 0.42802 0.43945 0.44756 0.45013 0.45131 0.45328 0.45767 0.45950 0.46005 0.46164 0.46346 0.46573 0.46731 0.46901 0.47236 0.47358 0.48211 0.56905 0.75718 1.80554</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.93425514e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">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 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 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</array>
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                  </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 0.001013 0.000264</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.892017e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 6 6 7 8 12 12 12 13 13 14 14 15 15 17 17 19 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 23 4 5 6 7 8 9 8 10 24 11 13 14 23 15 16 17 18 19 20 19 21 22 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4082 1.4081 1.8169 1.3927 1.0922 1.393 1.0932 1.3968 1.0927 1.3956 1.0924 2.9262 1.0925 1.41 1.4089 1.8119 1.3923 1.0942 1.3918 1.0913 1.396 1.0925 1.3964 1.0927 1.0925 1.2603 1.4983 1.5027 1.3995 1.4035 1.3943 1.0903 1.3907 1.0922 1.3936 1.092 1.3968 1.0923 1.0925 1.4004 1.4002 1.3935 1.0924 1.394 1.0917 1.3961 1.0924 1.3947 1.0924 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 3 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 7 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 24 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">118.2876 124.9016 116.7295 120.6696 120.1017 119.2279 120.8908 119.6214 119.4643 120.2903 119.6454 120.0638 120.0797 119.7355 120.1838 103.7674 119.7348 120.1107 120.1513 118.0849 116.0321 125.7139 121.008 119.5609 119.431 120.7727 120.1562 119.0546 120.0864 119.7459 120.1675 120.3616 119.4965 120.1381 119.6731 120.1636 120.1616 105.3104 124.2832 121.2221 117.3786 121.3745 121.5205 119.1896 119.2261 120.248 120.3787 119.3637 120.3771 119.5209 120.1016 120.2266 119.5384 120.2326 120.0978 119.7287 120.1735 119.8237 120.0912 120.085 121.0408 119.2247 119.7111 119.9619 119.9828 120.055 120.0774 119.6509 120.2667 120.2136 119.6682 120.1182 120.1092 119.5802 120.3106 119.918 119.9969 120.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">3 3 23 23 2 2 23 23 2 3 1 1 5 5 1 1 7 7 1 6 2 2 9 9 3 3 10 10 3 14 14 23 23 13 13 23 23 13 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 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 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 2 3 3 3 3 23 23 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 24 13 13 13 13 14 14 14 14 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">4 5 4 5 6 7 6 7 12 12 8 9 8 9 8 10 8 10 24 24 6 11 6 11 4 11 4 11 25 15 16 15 16 17 18 17 18 1 1 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-2.2158 177.4429 -178.8198 0.8389 2.3561 -179.4174 179.238 -2.5356 -35.5576 147.7906 0.5563 -179.6891 -179.1054 0.6493 -0.8301 178.8078 -179.0593 0.5786 -77.6544 100.5976 1.0224 -179.6267 -178.7312 0.6196 -0.8861 179.7634 179.4777 0.1271 45.0752 1.2556 -178.7825 176.8011 -3.237 -1.2242 177.285 -176.2935 2.2157 160.9809 -23.8602 -0.4454 179.7025 179.5926 -0.2595 0.387 179.6798 -178.1384 1.1544 -0.4262 -179.9473 179.4253 -0.0959 0.4556 179.9767 -178.8326 0.6885 86.9259 -91.2878 -168.1404 8.9327 10.0017 -172.9252 -127.0995 51.1353 54.6897 -127.0755 177.2101 -1.6581 0.138 -178.7301 -177.0159 2.7481 0.1251 179.8891 -0.2913 -179.7281 178.5883 -0.8485 -0.2358 179.8278 -179.9984 0.0652 0.1804 -179.7003 179.6133 -0.2675 0.0828 179.9635 -179.9811 -0.1004 178.9302 -0.9125 0.7039 -179.1388 -179.3645 1.4496 -1.1059 179.7082 0.1071 -179.8871 179.9496 -0.0445 0.6969 -179.374 179.8778 -0.1931 -0.52 179.6343 179.4741 -0.3716 0.1171 179.9627 -179.8115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0294201790</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="4.219967" y3="-0.400487" z3="0.312351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="5.498474" y3="-0.948083" z3="0.135023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="4.080107" y3="0.962578" z3="0.600063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="6.624336" y3="-0.132201" z3="0.221245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="5.615536" y3="-2.014809" z3="-0.077624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="5.211872" y3="1.771622" z3="0.695255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.08311" y3="1.383667" z3="0.745647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="6.482107" y3="1.227909" z3="0.502761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="7.617938" y3="-0.561693" z3="0.074904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="5.098442" y3="2.835415" z3="0.916445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="7.366145" y3="1.865839" z3="0.57404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.651839" y3="-2.092395" z3="-1.514521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.765901" y3="-3.148658" z3="-1.766798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.33473" y3="-1.488512" z3="-2.578031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.550974" y3="-3.583237" z3="-3.073778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.23645" y3="-3.630379" z3="-0.939809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.124783" y3="-1.93556" z3="-3.881563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="4.025291" y3="-0.662137" z3="-2.393172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="2.231075" y3="-2.978184" z3="-4.130963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="0.853449" y3="-4.401714" z3="-3.265146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="3.657863" y3="-1.460687" z3="-4.708377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="2.066039" y3="-3.322041" z3="-5.154713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a23" x3="2.780567" y3="-1.501443" z3="0.212523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a24" x3="-0.001011" y3="0.449428" z3="1.05331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-1.315431" y3="0.169524" z3="0.734111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-1.988134" y3="-0.904017" z3="1.467294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-3.022858" y3="-1.676696" z3="0.894362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-1.549898" y3="-1.254487" z3="2.763692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="-3.602753" y3="-2.728932" z3="1.596438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-3.349468" y3="-1.474201" z3="-0.127071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="-2.136926" y3="-2.304838" z3="3.461512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-0.745708" y3="-0.67757" z3="3.22494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-3.17037" y3="-3.047426" z3="2.885966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.393956" y3="-3.316638" z3="1.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-1.785637" y3="-2.54498" z3="4.468173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-3.629425" y3="-3.873484" z3="3.433914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-1.9419" y3="1.003889" z3="-0.27794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a38" x3="-3.345662" y3="1.166587" z3="-0.376106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-1.139055" y3="1.742946" z3="-1.18166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a40" x3="-3.907073" y3="1.987519" z3="-1.347275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-4.002345" y3="0.665958" z3="0.336801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a42" x3="-1.708925" y3="2.559391" z3="-2.151235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-0.052587" y3="1.659691" z3="-1.122992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a44" x3="-3.097253" y3="2.684311" z3="-2.248933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-4.993755" y3="2.0952" z3="-1.393435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-1.060579" y3="3.105222" z3="-2.841352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-3.543618" y3="3.326656" z3="-3.011456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
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                        <formula concise="C25H20NP"/>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           </atom>
                           <atom elementType="C" id="a40" x3="-1.967715" y3="2.238921" z3="-2.134971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.787689" y3="1.159826" z3="-0.454744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a42" x3="0.433685" y3="2.502385" z3="-2.162683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="1.498766" y3="1.631945" z3="-0.496247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a44" x3="-0.811419" y3="2.71928" z3="-2.752571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-2.94532" y3="2.414377" z3="-2.589705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="1.342241" y3="2.878061" z3="-2.638774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-0.882861" y3="3.266476" z3="-3.695435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H20NP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.2479609999998</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;24;23;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47/rA:47nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3513,-.245,.4545;3.9334,-.1152,-.8212;3.4389,.8447,1.3421;4.538,1.0783,-1.208;3.9195,-.9562,-1.5178;4.0418,2.0383,.9518;3.003,.764,2.3414;4.5849,2.1619,-.3278;4.98,1.1623,-2.2037;4.0821,2.8783,1.649;5.0546,3.0988,-.6365;1.747,-2.5055,-.345;1.4196,-3.8716,-.2246;1.3353,-1.8247,-1.5078;.7325,-4.5364,-1.2368;1.7099,-4.4188,.6773;.6481,-2.4917,-2.5178;1.5317,-.7568,-1.6164;.348,-3.8495,-2.3897;.4937,-5.5965,-1.124;.334,-1.9421,-3.4084;-.1919,-4.3697,-3.1843;2.5616,-1.7537,1.0882;.1364,1.1307,1.8822;-.5118,.5708,.9577;-1.1041,-.7932,1.1403;-1.6088,-1.5226,.0578;-1.0975,-1.377,2.4166;-2.1012,-2.8131,.2489;-1.604,-1.0953,-.9452;-1.5843,-2.6664,2.6027;-.703,-.8127,3.2646;-2.0886,-3.3879,1.5183;-2.4881,-3.3735,-.6047;-1.5715,-3.1115,3.6001;-2.4705,-4.401,1.6646;-.6312,1.3074,-.3466;-1.8812,1.5338,-.9362;.5254,1.8049,-.9592;-1.9677,2.2389,-2.135;-2.7877,1.1598,-.4547;.4337,2.5024,-2.1627;1.4988,1.6319,-.4962;-.8114,2.7193,-2.7526;-2.9453,2.4144,-2.5897;1.3422,2.8781,-2.6388;-.8829,3.2665,-3.6954;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.408222 0.000000 1.408147 2.417731 0.000000 2.433785 1.392656 2.786630 0.000000 2.172237 1.092155 3.413635 2.148872 0.000000 2.436711 2.791488 1.393024 2.415015 3.883373 0.000000 2.167896 3.411798 1.093222 3.879804 4.323468 2.152628 0.000000 2.815502 2.419236 2.415982 1.396766 3.403091 1.395592 3.403110 0.000000 3.420439 2.153769 3.879216 1.092651 2.466423 3.406535 4.972409 2.161935 0.000000 3.422868 3.883909 2.154880 3.407388 4.975785 1.092428 2.472621 2.161973 4.312101 0.000000 3.908009 3.408887 3.406789 2.162347 4.302064 2.161725 4.304402 1.092546 2.492266 2.493611 0.000000 2.884938 3.274277 4.114931 4.623636 2.914713 5.252976 4.414093 5.462467 5.230682 6.197916 6.514064 0.000000 4.164733 4.559185 5.364304 5.932380 4.052356 6.571673 5.530008 6.814180 6.475642 7.494056 7.872056 1.409955 0.000000 3.226542 3.185016 4.435425 4.332984 2.726259 5.319544 4.929432 5.276885 4.763474 6.295158 6.231626 1.408898 2.417303 0.000000 5.304214 5.474115 6.552212 6.782879 4.801431 7.679053 6.786265 7.780380 7.172981 8.632823 8.794128 2.439069 1.392298 2.791058 0.000000 4.490499 5.070607 5.579967 6.463043 4.657332 6.870780 5.594961 7.251333 7.081184 7.734324 8.332323 2.169652 1.094170 3.412383 2.152402 0.000000 4.603190 4.395403 5.815373 5.439809 3.749615 6.638928 6.305288 6.476881 5.675894 7.615190 7.362696 2.434867 2.785298 1.391787 2.414328 3.879405 0.000000 2.803811 2.609993 3.867105 3.545671 2.398091 4.550594 4.487899 4.415963 3.989786 5.511869 5.313720 2.172732 3.413486 1.091315 3.881843 4.324756 2.145531 0.000000 5.486442 5.409265 6.746448 6.575332 4.678300 7.711976 7.121520 7.637971 6.826994 8.690049 8.573396 2.818483 2.415784 2.419065 1.395996 3.403675 1.396441 3.400591 0.000000 6.268692 6.478343 7.499688 7.804930 5.781358 8.671130 7.665679 8.807103 8.183830 9.611931 9.830966 3.425220 2.154420 3.883564 1.092524 2.472015 3.406835 4.974281 2.162242 0.000000 5.187122 4.794472 6.322475 5.624748 4.171547 6.971500 6.892501 6.663517 5.716087 7.928529 7.441574 3.420266 3.877882 2.151413 3.406656 4.971953 1.092676 2.459855 2.162455 4.312657 0.000000 6.542816 6.379948 7.801347 7.480535 5.597571 8.723161 8.191218 8.581314 7.636325 9.703691 9.476012 3.911027 3.406567 3.408787 2.162219 4.304800 2.162599 4.299156 1.092547 2.493995 2.494024 0.000000 1.816940 2.865715 2.754212 4.147135 3.044845 4.072930 2.846812 4.629327 5.018806 4.907321 5.721549 1.811913 2.741058 2.871995 4.061387 2.827936 4.148425 3.060960 4.624703 4.892620 5.021696 5.716641 0.000000 3.777081 4.824667 3.358580 5.378248 5.497872 4.115935 2.926150 5.073129 6.336844 4.321619 5.865594 4.558124 5.577512 4.654495 6.496171 5.892811 5.722200 4.213015 6.564759 7.377067 6.121437 7.485477 3.851242 0.000000 3.980210 4.836778 3.978784 5.517925 5.300538 4.784136 3.782233 5.491830 6.364241 5.187056 6.317906 4.032716 4.986317 3.902459 5.696342 5.469115 4.775280 3.544599 5.610994 6.586427 5.108148 6.455053 3.855698 1.260298 0.000000 4.541093 5.448281 4.833477 6.391419 5.685833 5.876460 4.553638 6.576705 7.212692 6.374558 7.498926 3.642388 4.208188 3.745340 4.799581 4.612843 4.397391 3.814245 4.889846 5.545491 4.907092 5.685638 3.789864 2.406398 1.498269 0.000000 5.137313 5.785273 5.721254 6.793364 5.776251 6.738534 5.631312 7.217085 7.465622 7.367889 8.138780 3.519846 3.842953 3.348151 4.029979 4.448042 3.558993 3.640379 3.903021 4.734312 3.995690 4.541485 4.302019 3.662567 2.528999 1.399493 0.000000 4.992269 6.114344 5.164243 7.136148 6.389560 6.342069 4.626382 7.235015 8.045571 6.747188 8.197685 4.122007 4.419799 4.638974 5.165103 4.489873 5.351445 4.854129 5.594904 5.733423 6.024937 6.414596 3.910951 2.845523 2.503162 1.403523 2.417963 0.000000 6.030464 6.696251 6.728057 7.832212 6.543500 7.859089 6.574683 8.353832 8.483037 8.519649 9.324079 3.905825 3.706782 3.983985 3.634155 4.157638 3.913612 4.572269 3.746299 4.045458 4.479395 4.225587 4.854725 4.819554 3.805195 2.422548 1.394338 2.787238 0.000000 5.218915 5.624836 5.867384 6.520537 5.554808 6.729958 5.956748 7.020899 7.073160 7.406128 7.875401 3.684799 4.167607 3.080261 4.169610 4.965883 3.081370 3.224564 3.671830 4.969227 3.246618 4.210637 4.681952 3.997307 2.754992 2.165778 1.090288 3.411432 2.150304 0.000000 5.902341 6.976855 6.256935 8.125641 7.084827 7.517437 5.734021 8.364160 8.991678 7.985011 9.370374 4.451105 4.297636 5.111635 4.858680 4.198801 5.588707 5.581839 5.482474 5.176139 6.351256 6.191135 4.507253 4.230597 3.786286 2.424445 2.790173 1.390682 2.414352 3.880242 0.000000 4.965494 6.219019 4.857844 7.144767 6.652746 5.999194 4.131937 7.050957 8.130151 6.255458 7.979235 4.679426 5.102611 5.287207 6.015737 5.051734 6.170900 5.368505 6.503602 6.601253 6.846881 7.382523 4.034840 2.528373 2.696769 2.161852 3.406964 1.092244 3.879480 4.314356 2.156530 0.000000 6.372014 7.242190 6.964202 8.443467 7.157441 8.206513 6.621256 8.873851 9.193693 8.795484 9.886673 4.354618 3.947069 4.829541 4.107162 4.024777 4.958145 5.464115 4.628472 4.304441 5.677389 5.164931 4.947808 5.049928 4.298006 2.800883 2.417144 2.415197 1.393562 3.399991 1.396773 3.406029 0.000000 6.708835 7.204159 7.530824 8.339603 6.909030 8.622642 7.480058 8.985850 8.882775 9.345174 9.939019 4.330930 3.957594 4.222904 3.482017 4.512135 3.778022 4.902066 3.384725 3.755327 4.227828 3.594369 5.566859 5.775944 4.680311 3.408660 2.153621 3.879250 1.092032 2.467384 3.406559 4.971486 2.160335 0.000000 6.507271 7.669989 6.771529 8.831581 7.809496 8.064860 6.126133 9.007650 9.740157 8.464423 10.020992 5.190659 4.914504 6.016266 5.543845 4.584638 6.537489 6.510442 6.332930 5.723395 7.356459 7.036654 5.023486 4.885119 4.654538 3.412220 3.882418 2.152560 3.405864 4.972472 1.092252 2.480125 2.162779 4.311516 0.000000 7.254633 8.096752 7.908370 9.348435 7.926301 9.185973 7.556094 9.839719 10.070961 9.794105 10.870530 5.041685 4.356839 5.584399 4.323885 4.295412 5.555508 6.329555 4.968453 4.241707 6.296630 5.357744 5.715125 6.119108 5.390331 3.893360 3.407236 3.405163 2.159203 4.299954 2.162025 4.308068 1.092479 2.491161 2.493404 0.000000 4.348853 4.804678 4.430819 5.245508 5.215801 4.904782 4.552803 5.285733 5.912348 5.354022 5.968376 4.493784 5.571616 3.876343 6.066521 6.270488 4.558930 3.248311 5.632626 7.038053 4.567901 6.362020 4.650123 2.363917 1.502653 2.616686 3.021306 3.880601 4.415162 2.660367 5.039603 4.188158 5.258153 5.042407 5.998902 6.325643 0.000000 5.698875 6.044972 5.828297 6.441035 6.339234 6.236985 5.932109 6.524961 6.987148 6.637112 7.116418 5.461584 6.373367 4.685329 6.615859 7.136735 5.010320 4.166202 6.005141 7.517781 4.806348 6.539060 5.885970 3.489494 2.527723 3.214141 3.225558 4.508741 4.510911 2.643704 5.500318 4.953859 5.503753 4.955844 6.500187 6.506426 1.400430 0.000000 3.766532 3.914136 3.834956 4.085458 4.410853 4.008899 4.256259 4.123855 4.669630 4.539293 4.721433 4.522061 5.793271 3.759158 6.350779 6.543399 4.572187 2.829616 5.835205 7.403339 4.480536 6.602378 4.582802 2.946068 2.504589 3.716619 4.081842 4.914725 5.448290 3.597987 6.093444 5.118702 6.319548 6.001917 7.025272 7.373791 1.400184 2.421865 0.000000 6.416182 6.487756 6.577668 6.673112 6.726704 6.758838 6.849867 6.797711 7.030964 7.164307 7.231673 6.285872 7.243037 5.274132 7.348687 8.109200 5.419189 4.635627 6.518897 8.274944 4.939687 6.923042 6.844344 4.668318 3.803525 4.546104 4.368821 5.877893 5.587784 3.558777 6.830408 6.329853 6.709890 5.840563 7.853315 7.666696 2.419118 1.393460 2.790382 0.000000 6.362985 6.850763 6.488357 7.364744 7.112918 7.027894 6.442572 7.441490 7.962146 7.387326 8.080443 5.831783 6.562716 5.197649 6.741717 7.254722 5.421650 4.866209 6.218496 7.540795 5.300118 6.690624 6.283686 3.743350 2.742574 3.031985 2.974590 4.187767 4.092722 2.593699 5.043405 4.697884 5.006370 4.545723 6.013721 5.959455 2.164192 1.092442 3.412755 2.158695 0.000000 4.786492 4.571569 4.905399 4.448001 4.952601 4.788870 5.468965 4.551425 4.739870 5.289715 4.902790 5.487021 6.734671 4.468302 7.105725 7.589292 5.011264 3.482254 6.356486 8.165468 4.616825 6.975719 5.762887 4.281454 3.789644 4.912788 5.030228 6.193904 6.363595 4.310191 7.314175 6.460426 7.389708 6.744681 8.291286 8.410661 2.420784 2.793024 1.394006 2.415969 3.885457 0.000000 2.803368 3.014204 2.786309 3.170161 3.688062 2.954426 3.326855 3.135859 3.905751 3.581762 3.849024 4.147633 5.510825 3.605368 6.259740 6.167146 4.670607 2.638497 5.912289 7.324974 4.755109 6.789986 3.886244 2.786422 2.698529 3.915941 4.462647 4.927391 5.768270 4.155301 6.130596 4.996797 6.490546 6.400152 6.978981 7.537955 2.159783 3.409866 1.091678 3.882052 4.312577 2.160804 0.000000 6.033306 5.854717 6.192405 5.804709 6.116779 6.143214 6.657386 5.942278 6.022112 6.583731 6.247513 6.296016 7.403211 5.177436 7.571423 8.311046 5.416587 4.343273 6.680155 8.573687 4.844634 7.129082 6.792405 4.990291 4.297855 5.251452 5.150541 6.601690 6.424893 4.294858 7.634235 6.978021 7.561074 6.674357 8.656299 8.541808 2.795448 2.418456 2.416452 1.396136 3.408453 1.394739 3.407382 0.000000 7.482457 7.539437 7.660396 7.726193 7.722370 7.842361 7.900718 7.866672 8.032885 8.219868 8.263260 7.159694 8.009952 6.120799 7.979374 8.890264 6.081712 5.572011 7.079683 8.840219 5.513909 7.345649 7.824743 5.580582 4.680257 5.252777 4.929093 6.546211 6.008042 4.101392 7.391045 7.050861 7.160764 6.135890 8.410468 8.048237 3.407615 2.154506 3.882734 1.092373 2.481291 3.407018 4.974402 2.161718 0.000000 4.833059 4.356282 4.937412 3.936884 4.753956 4.569954 5.659410 4.045789 4.045526 5.088400 4.223628 5.865808 7.168828 4.836880 7.570455 8.023471 5.415773 3.780614 6.805158 8.650623 4.984234 7.428406 6.068828 4.994627 4.657796 5.808984 5.945283 7.043799 7.251535 5.228393 8.171804 7.256336 8.265294 7.608653 9.126195 9.275821 3.408173 3.885381 2.154048 3.408537 4.977815 1.092368 2.483491 2.162502 4.312840 0.000000 6.890638 6.549295 7.065386 6.353035 6.755390 6.881617 7.602954 6.515953 6.405138 7.305094 6.681170 7.173340 8.264371 5.968776 8.339032 9.214496 6.073470 5.132155 7.338718 9.330587 5.356514 7.684384 7.742746 6.058908 5.390331 6.317786 6.127779 7.678910 7.348676 5.206626 8.680855 8.069317 8.539221 7.497946 9.714779 9.488992 3.887923 3.407662 3.406796 2.160516 4.309110 2.160198 4.310295 1.092484 2.490472 2.493687 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2232906 0.1758933 0.1441091</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=   498   498   498   498   498 MxSgAt=    47 MxSgA2=    47.</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=   506   506   506   506   506 MxSgAt=    47 MxSgA2=    47.</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">2.0695</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="47">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="47">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-0.02169 0.03511 0.03001 0.00198 -0.00008 0.00022 -0.00024 0.00366 0.00028 0.00023 -0.00031 -0.03760 0.02321 0.02410 -0.01838 -0.00184 -0.01808 -0.00185 0.02277 0.00086 0.00088 -0.00184 0.17228 0.34458 -0.08258 0.07166 -0.00457 -0.00476 0.00679 0.00062 0.00407 0.00067 -0.00497 -0.00017 -0.00017 0.00044 0.07438 -0.00445 -0.00232 0.00769 0.00067 0.00526 0.00086 -0.00581 -0.00020 -0.00020 0.00053</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-12.19029 19.73703 16.86944 1.11084 -0.18170 0.12505 -0.54463 2.05612 0.63311 0.50841 -0.68368 -21.13261 13.04765 13.54909 -10.33006 -4.10870 -10.16077 -4.14319 12.79781 1.92711 1.95790 -4.10439 156.01017 55.66697 -46.41555 40.27774 -2.57122 -2.67719 3.81725 1.37733 2.28638 1.49117 -2.79196 -0.38691 -0.38376 0.97985 41.80587 -2.50233 -1.30467 4.32004 1.49917 2.95936 1.92138 -3.26552 -0.44348 -0.44946 1.19507</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-4.34980 7.04266 6.01944 0.39638 -0.06483 0.04462 -0.19434 0.73367 0.22591 0.18141 -0.24395 -7.54064 4.65572 4.83465 -3.68602 -1.46609 -3.62562 -1.47839 4.56658 0.68764 0.69863 -1.46455 55.66831 19.86336 -16.56222 14.37210 -0.91748 -0.95529 1.36209 0.49147 0.81584 0.53209 -0.99624 -0.13806 -0.13693 0.34963 14.91737 -0.89289 -0.46554 1.54150 0.53494 1.05597 0.68560 -1.16522 -0.15824 -0.16038 0.42643</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-4.06624 6.58356 5.62704 0.37054 -0.06061 0.04171 -0.18167 0.68585 0.21118 0.16959 -0.22805 -7.04908 4.35223 4.51949 -3.44574 -1.37052 -3.38927 -1.38202 4.26889 0.64282 0.65309 -1.36908 52.03939 18.56850 -15.48256 13.43521 -0.85767 -0.89301 1.27330 0.45943 0.76265 0.49740 -0.93130 -0.12906 -0.12801 0.32684 13.94494 -0.83469 -0.43519 1.44101 0.50007 0.98714 0.64090 -1.08926 -0.14793 -0.14992 0.39863</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="47">0.015276 0.007506 -0.007802 0.011720 0.008653 0.009208 0.005525 -0.008266 0.002634 0.001679 0.001815 -0.030454 0.046960 0.050345 -0.023729 -0.000340 -0.022531 0.002488 0.039683 -0.002680 -0.001414 -0.004385 0.107058 -1.204168 0.110680 0.023682 -0.014137 0.005690 0.003804 0.003846 0.002489 -0.008096 -0.005384 0.001818 -0.000804 0.000712 -0.010434 0.026722 0.024102 -0.007688 0.005837 -0.010606 -0.011355 0.020082 0.002430 -0.001897 0.001852</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="47">0.010474 -0.018080 -0.007300 0.003580 -0.002730 0.005233 0.003619 -0.010191 -0.000767 0.000544 -0.000715 -0.007855 0.012127 0.009592 -0.011634 0.001363 -0.010730 0.000712 0.019460 -0.001702 -0.000649 -0.003737 0.939843 0.853372 -0.043211 0.003003 0.006110 -0.014295 0.004709 -0.000456 0.001343 -0.005343 -0.001758 -0.000065 -0.000721 -0.001006 -0.008052 -0.018449 -0.028873 0.008562 -0.002790 0.007300 -0.004092 -0.014614 -0.001015 0.000361 -0.001003</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="47">-0.025750 0.010574 0.015102 -0.015300 -0.005923 -0.014441 -0.009144 0.018457 -0.001866 -0.002224 -0.001100 0.038310 -0.059086 -0.059937 0.035363 -0.001023 0.033261 -0.003200 -0.059143 0.004382 0.002063 0.008122 -1.046901 0.350796 -0.067469 -0.026686 0.008026 0.008606 -0.008512 -0.003390 -0.003832 0.013439 0.007142 -0.001752 0.001525 0.000294 0.018486 -0.008272 0.004771 -0.000875 -0.003046 0.003306 0.015447 -0.005468 -0.001415 0.001535 -0.000850</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="47">-0.005592 0.008743 0.010794 0.004943 -0.002495 0.005042 0.004636 0.002097 0.000959 0.002346 0.002568 0.055647 -0.094043 -0.094766 0.046482 0.003031 0.046728 0.004491 -0.097586 -0.000010 0.001161 -0.003559 -1.693245 -0.176852 0.069666 0.020081 0.028803 0.031853 -0.008604 0.003701 -0.008430 0.005003 0.021635 0.001615 0.000416 0.000690 -0.017982 -0.015063 -0.003378 -0.002168 -0.001983 -0.001644 -0.004626 -0.003085 -0.000959 -0.000445 0.000251</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="47">-0.002821 -0.020093 0.011737 -0.000089 -0.002983 0.000329 -0.002079 0.001997 -0.000138 0.000289 0.000239 -0.016084 0.021415 0.004824 -0.007098 -0.003597 -0.006597 -0.002842 0.015059 -0.000503 0.001022 0.003228 0.482860 -0.115119 0.078304 -0.038131 0.013568 0.001935 -0.006670 0.001351 -0.009008 -0.011341 0.012085 0.000283 -0.001717 0.000614 0.042313 -0.004568 0.013566 0.002930 0.002251 0.002169 0.002125 0.000081 0.001126 0.000492 -0.000513</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="47">0.004137 -0.009392 0.014119 0.004188 0.002674 0.004972 0.003899 -0.005453 0.000121 0.000475 0.000007 0.011309 -0.013548 -0.004178 0.007941 -0.000484 0.009718 0.000059 -0.009594 0.001243 0.002841 0.005655 -0.567009 -1.259161 -0.125415 -0.012112 -0.004569 -0.016927 0.005907 0.001591 0.003746 -0.011134 -0.012240 0.000791 -0.002182 0.000352 0.002856 -0.028688 -0.033881 0.013425 0.000256 0.010823 -0.016565 -0.029047 0.000463 -0.002366 -0.000012</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">0.0534 -0.1035 0.9932 0.5669 0.8219 0.0552 0.822 -0.5601 -0.1026</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0263 0.0069 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.534 0.925 2.608</vector3>
                     <vector3 dictRef="g:coupling.g">-1.261 0.33 0.931</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.179 0.309 0.87</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">-0.1693 0.9692 0.1786 0.7329 0.0027 0.6803 -0.6589 -0.2461 0.7108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0213 -0.0111 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.863 -1.491 4.354</vector3>
                     <vector3 dictRef="g:coupling.g">-1.022 -0.532 1.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.955 -0.497 1.452</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">-0.6638 0.7436 -0.0807 0.6368 0.5052 -0.5825 0.3924 0.438 0.8088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0185 -0.01 0.0284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.478 -1.338 3.817</vector3>
                     <vector3 dictRef="g:coupling.g">-0.884 -0.478 1.362</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.827 -0.446 1.273</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">0.0414 -0.2165 0.9754 -0.4442 0.8704 0.2121 0.895 0.4421 0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0021 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.178 0.279 1.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.777 0.099 0.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.727 0.093 0.634</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">0.0958 -0.443 0.8914 0.3034 0.8659 0.3977 0.948 -0.2324 -0.2174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0024 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.04 -1.268 5.308</vector3>
                     <vector3 dictRef="g:coupling.g">-1.442 -0.452 1.894</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.348 -0.423 1.771</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">0.0357 -0.2395 0.9702 -0.6026 0.7694 0.2121 0.7973 0.5922 0.1168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 0.0027 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.101 0.356 1.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 0.127 0.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 0.119 0.582</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">0.2057 -0.314 0.9269 -0.6179 0.6928 0.3718 0.7589 0.6491 0.0515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 0.0016 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.83 0.842 4.988</vector3>
                     <vector3 dictRef="g:coupling.g">-2.08 0.3 1.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.945 0.281 1.664</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">-0.4965 0.8489 0.1811 0.8662 0.4983 0.0388 0.0573 -0.1761 0.9827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.007 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.688 -0.935 2.624</vector3>
                     <vector3 dictRef="g:coupling.g">-0.602 -0.334 0.936</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.563 -0.312 0.875</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">0.0639 -0.1601 0.985 -0.2459 0.9541 0.1711 0.9672 0.2532 -0.0216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.001 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.011 -0.53 1.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 -0.189 0.55</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.337 -0.177 0.514</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">0.0485 -0.2027 0.978 -0.6233 0.759 0.1882 0.7805 0.6187 0.0896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0013 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.231 -0.675 1.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.439 -0.241 0.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.411 -0.225 0.636</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">-0.5286 0.8432 0.0979 0.0131 -0.1073 0.9941 0.8487 0.5268 0.0456</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.24 -0.586 1.826</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.209 0.651</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.414 -0.195 0.609</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">0.765 -0.6227 0.1646 0.5628 0.7705 0.2993 -0.3132 -0.1363 0.9398</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0792 0.0372 0.042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.629 4.989 5.64</vector3>
                     <vector3 dictRef="g:coupling.g">-3.793 1.78 2.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.546 1.664 1.881</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">0.602 0.6218 -0.501 0.2341 0.4624 0.8552 0.7634 -0.6321 0.1328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.068 -0.0605 0.1286</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.125 -8.125 17.25</vector3>
                     <vector3 dictRef="g:coupling.g">-3.256 -2.899 6.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.044 -2.71 5.754</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">0.6273 0.7781 0.032 -0.0466 -0.0035 0.9989 0.7774 -0.6281 0.0341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.067 -0.0601 0.1271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.987 -8.071 17.058</vector3>
                     <vector3 dictRef="g:coupling.g">-3.207 -2.88 6.087</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.998 -2.692 5.69</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">0.7463 -0.6574 0.1041 0.6647 0.7283 -0.1667 0.0338 0.1936 0.9805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0657 0.029 0.0367</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.811 3.888 4.923</vector3>
                     <vector3 dictRef="g:coupling.g">-3.144 1.387 1.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.939 1.297 1.642</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">0.7119 -0.299 0.6355 -0.257 0.7312 0.6319 0.6536 0.6131 -0.4437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -1.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.574 -0.064 2.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.919 -0.023 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.859 -0.021 0.88</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">0.7428 -0.6596 0.115 0.6293 0.629 -0.4565 0.2287 0.4115 0.8823</matrix>
                     <vector3 dictRef="g:coupling.au">-0.065 0.029 0.0361</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.729 3.887 4.842</vector3>
                     <vector3 dictRef="g:coupling.g">-3.115 1.387 1.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.912 1.296 1.615</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">0.5162 -0.4016 0.7565 -0.3544 0.704 0.6155 0.7797 0.5858 -0.2211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0015 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.759 -0.799 3.557</vector3>
                     <vector3 dictRef="g:coupling.g">-0.984 -0.285 1.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.92 -0.266 1.187</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">0.6557 0.6847 -0.3181 0.1481 0.2965 0.9435 0.7404 -0.6657 0.093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0695 -0.0598 0.1293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.33 -8.024 17.354</vector3>
                     <vector3 dictRef="g:coupling.g">-3.329 -2.863 6.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.112 -2.676 5.789</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">0.9916 -0.096 0.087 0.1106 0.9768 -0.1834 -0.0674 0.1915 0.9792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.453 -1.033 2.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.518 -0.369 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.485 -0.345 0.829</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">-0.4344 0.8101 -0.3939 0.8639 0.251 -0.4366 0.2548 0.5299 0.8089</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0016 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.415 -0.85 2.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.505 -0.303 0.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.472 -0.283 0.756</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">0.6464 0.6867 -0.3326 0.7534 -0.6434 0.1358 0.1207 0.3384 0.9332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -8.0E-4 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.243 -0.407 5.651</vector3>
                     <vector3 dictRef="g:coupling.g">-1.871 -0.145 2.016</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.749 -0.136 1.885</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">0.6965 0.3824 -0.6072 0.3865 0.513 0.7664 -0.6046 0.7685 -0.2095</matrix>
                     <vector3 dictRef="g:coupling.au">-1.2436 -1.1829 2.4266</vector3>
                     <vector3 dictRef="g:coupling.mhz">-268.855 -255.73 524.586</vector3>
                     <vector3 dictRef="g:coupling.g">-95.934 -91.251 187.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-89.681 -85.302 174.983</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9466 0.2188 0.2366 -0.3216 0.5941 0.7373 -0.0207 0.7741 -0.6328</matrix>
                     <vector3 dictRef="g:coupling.au">-1.2738 -0.6136 1.8874</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.128 -23.664 72.793</vector3>
                     <vector3 dictRef="g:coupling.g">-17.53 -8.444 25.974</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.387 -7.894 24.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3063 0.6391 0.7055 0.0127 0.7438 -0.6683 0.9519 0.1957 0.2359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2151 0.0706 0.1444</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.859 9.48 19.379</vector3>
                     <vector3 dictRef="g:coupling.g">-10.298 3.383 6.915</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.626 3.162 6.464</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">0.4677 0.0261 0.8835 -0.3755 0.9107 0.1719 0.8002 0.4122 -0.4357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0472 -0.0076 0.0548</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.338 -1.015 7.353</vector3>
                     <vector3 dictRef="g:coupling.g">-2.261 -0.362 2.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.114 -0.339 2.453</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">0.7927 -0.5397 -0.2836 0.0849 -0.3629 0.928 0.6037 0.7597 0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0386 0.0111 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.18 1.483 3.696</vector3>
                     <vector3 dictRef="g:coupling.g">-1.848 0.529 1.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.728 0.495 1.233</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">-0.5397 0.7921 0.2851 0.4715 0.0038 0.8819 0.6975 0.6103 -0.3755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0421 0.0096 0.0325</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.648 1.284 4.364</vector3>
                     <vector3 dictRef="g:coupling.g">-2.015 0.458 1.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.884 0.428 1.456</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">0.3027 -0.1774 0.9364 0.6908 0.7177 -0.0873 -0.6566 0.6734 0.3398</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0043 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.582 -0.576 2.158</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.205 0.77</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.192 0.72</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0563 -0.4468 0.8928 -0.5371 0.7403 0.4043 0.8416 0.5023 0.1984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0023 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.188 -1.212 3.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.781 -0.432 1.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.73 -0.404 1.134</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6456 0.2261 0.7295 0.3052 0.7992 -0.5178 0.7001 -0.5569 -0.4469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 -0.0043 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.428 -0.577 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.51 -0.206 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.476 -0.193 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.927 -0.0703 0.3683 -0.0842 0.9181 0.3872 -0.3654 -0.39 0.8452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.0105 0.0235</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.926 -5.601 12.527</vector3>
                     <vector3 dictRef="g:coupling.g">-2.471 -1.998 4.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.31 -1.868 4.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6714 -0.6263 -0.3961 0.4213 -0.1171 0.8993 0.6096 0.7707 -0.1853</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0327 0.0144 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.387 1.932 2.455</vector3>
                     <vector3 dictRef="g:coupling.g">-1.566 0.689 0.876</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.463 0.644 0.819</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1158 -0.4378 0.8916 -0.5165 0.7402 0.4305 0.8484 0.5104 0.1404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -7.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.391 1.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.139 0.54</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.374 -0.13 0.505</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">0.4705 0.6628 0.5826 0.8028 -0.5955 0.0292 -0.3663 -0.4539 0.8123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0012 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.251 -0.627 1.877</vector3>
                     <vector3 dictRef="g:coupling.g">-0.446 -0.224 0.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.417 -0.209 0.626</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">-0.3018 0.9485 -0.0956 -0.5373 -0.0864 0.8389 0.7875 0.3046 0.5358</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -1.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.673 -0.072 0.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.24 -0.026 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.224 -0.024 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7686 0.387 -0.5094 -0.2309 0.9105 0.3431 0.5966 -0.1461 0.7892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0475 -0.0024 0.0499</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.378 -0.324 6.702</vector3>
                     <vector3 dictRef="g:coupling.g">-2.276 -0.116 2.391</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.127 -0.108 2.236</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">0.1984 0.7638 0.6142 -0.3412 -0.5336 0.7739 0.9188 -0.363 0.1548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0454 0.0135 0.0319</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.096 1.815 4.281</vector3>
                     <vector3 dictRef="g:coupling.g">-2.175 0.648 1.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.033 0.605 1.428</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">-0.0594 0.8429 0.5348 0.7242 0.4051 -0.558 0.687 -0.3542 0.6345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0501 0.0118 0.0384</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.727 1.578 5.149</vector3>
                     <vector3 dictRef="g:coupling.g">-2.401 0.563 1.837</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.244 0.526 1.718</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">-0.5713 -0.4756 0.6689 0.8207 -0.3281 0.4677 -0.003 0.8162 0.5778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0052 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.734 -0.691 2.425</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.247 0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.231 0.809</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2885 -0.5847 0.7582 0.0208 0.7879 0.6155 0.9573 -0.1933 0.2151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0026 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.188 -1.41 3.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.781 -0.503 1.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.73 -0.47 1.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9137 0.2569 -0.315 0.4064 -0.5864 0.7007 0.0047 0.7682 0.6402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0045 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.586 -0.603 2.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.566 -0.215 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.529 -0.201 0.73</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5959 0.7254 0.3445 0.7951 -0.4728 -0.3798 0.1127 -0.5003 0.8585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0096 0.0254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.408 -5.132 13.54</vector3>
                     <vector3 dictRef="g:coupling.g">-3.0 -1.831 4.832</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.805 -1.712 4.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0385 0.7604 0.6483 0.6352 0.4822 -0.6033 0.7714 -0.435 0.4645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0395 0.0177 0.0219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.305 2.37 2.935</vector3>
                     <vector3 dictRef="g:coupling.g">-1.893 0.846 1.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.77 0.791 0.979</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3041 -0.5543 0.7748 0.0346 0.8064 0.5904 0.952 -0.2063 0.226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.167 -0.383 1.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.417 -0.137 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.389 -0.128 0.517</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">0.988 0.1498 -0.0374 -0.0941 0.7762 0.6234 0.1225 -0.6124 0.781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.058 -0.792 1.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.283 0.66</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.264 0.617</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>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-1.08551809e+00 -5.74729087e-02 -1.03057815e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864693 -0.004579919 -0.010567317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332363 0.003289844 -0.001023359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000801803 -0.001044144 0.000746919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878277 -0.000424490 0.001288781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161294 0.000419854 -0.000429987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152829 0.001168214 0.000390726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633619 0.001024244 0.000168169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190640 0.000307615 -0.000146680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428173 0.000125933 0.000045302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214203 0.000214207 0.000075421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024142 0.000129776 -0.000045421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009448919 0.012253888 0.015720218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003948771 -0.003098096 -0.003601426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845692 -0.000746862 -0.008336074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273794 -0.000936746 0.002809433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323551 0.000546614 0.000318416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318625 0.001875052 0.000942847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033102 -0.000107773 0.000281582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035659 -0.000533900 -0.002074634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023849 -0.000206271 -0.000186033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026623 -0.000067111 -0.000422084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122968 0.000027256 -0.000112805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014955428 -0.010455603 0.004424311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095579720 -0.020997143 -0.021441869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.108011447 0.022846218 0.031171010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008048098 -0.020301037 0.008809093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295435 0.004078124 -0.000895649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893292 0.004774883 -0.004337592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000617644 -0.002204824 0.001697955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353312 -0.000187486 0.000138274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000607159 -0.001155958 0.000733509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022298 0.000373548 0.000299790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300276 0.002759024 -0.002565025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095649 0.000400600 0.000178231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098705 0.000116312 -0.000440449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059221 0.000239223 -0.000015286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015523397 0.019439131 -0.022099902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009340917 -0.002910445 0.004927314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474662 -0.006566340 0.004109779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000715589 0.003821678 -0.003473195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164990 -0.000088134 -0.000264733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115815 0.001770919 -0.000949456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000750112 -0.001566541 -0.000259924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673750 -0.003148584 0.004159675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385756 -0.000206917 -0.000065094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154715 -0.000167523 0.000345394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036711 -0.000300307 -0.000028152</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.108011447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013677075</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </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">2.0344</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0347</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0359</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0351</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0354</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0363</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0366</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0371</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0369</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0375</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0375</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0375</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0369</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0368</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0363</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0348</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0342</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0339</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0356</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0345</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0325</scalar>
               </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">2.0345</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0359</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0354</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0358</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0371</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0374</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0375</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0378</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0379</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0380</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0382</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0382</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0384</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0383</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0388</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0382</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">2.0390</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0388</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0390</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</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">2.0392</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">2.0392</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">2.0392</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">2.0392</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">2.0392</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">2.0392</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">2.0391</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">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0390</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">2.0391</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">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0397</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">2.0390</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">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0384</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0390</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0384</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0390</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</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">2.0392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0391</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">-1359.57754712803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754747311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.57754749929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1359.57754750</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.347188200507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.097924778759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.926753083085e+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=  8589403131 LenY=  8589143541</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">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="47">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="47">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-0.03316 0.02313 0.02734 -0.01236 -0.00135 -0.01144 -0.00121 0.01639 0.00071 0.00065 -0.00132 -0.03726 0.02587 0.02329 -0.01604 -0.00166 -0.01636 -0.00169 0.02076 0.00080 0.00085 -0.00166 0.14847 0.26940 -0.07954 0.09984 -0.00064 -0.00225 0.00781 0.00070 0.00304 0.00045 -0.00330 -0.00003 -0.00001 0.00031 0.10609 0.00001 -0.00648 0.00407 0.00042 0.00034 0.00007 -0.00018 0.00017 0.00006 0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-18.63682 13.00016 15.37009 -6.95001 -3.02524 -6.43028 -2.70389 9.21511 1.58634 1.45010 -2.94976 -20.94583 14.54124 13.09046 -9.01817 -3.70031 -9.19326 -3.78638 11.66654 1.77830 1.89170 -3.71773 134.44381 43.52236 -44.70942 56.12196 -0.35700 -1.26699 4.38841 1.55545 1.70758 0.99531 -1.85574 -0.07528 -0.02200 0.69734 59.63416 0.00485 -3.64165 2.28872 0.93335 0.18918 0.14666 -0.10045 0.37066 0.13233 0.01200</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-6.65008 4.63878 5.48443 -2.47994 -1.07948 -2.29449 -0.96482 3.28818 0.56604 0.51743 -1.05255 -7.47399 5.18868 4.67100 -3.21791 -1.32036 -3.28038 -1.35108 4.16291 0.63454 0.67501 -1.32658 47.97289 15.52986 -15.95343 20.02571 -0.12739 -0.45209 1.56589 0.55502 0.60931 0.35515 -0.66217 -0.02686 -0.00785 0.24883 21.27895 0.00173 -1.29943 0.81667 0.33304 0.06750 0.05233 -0.03584 0.13226 0.04722 0.00428</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-6.21657 4.33639 5.12691 -2.31828 -1.00911 -2.14491 -0.90192 3.07383 0.52914 0.48370 -0.98393 -6.98678 4.85044 4.36651 -3.00814 -1.23429 -3.06654 -1.26300 3.89154 0.59318 0.63100 -1.24010 44.84563 14.51750 -14.91346 18.72027 -0.11908 -0.42262 1.46382 0.51884 0.56959 0.33200 -0.61901 -0.02511 -0.00734 0.23261 19.89181 0.00162 -1.21472 0.76344 0.31133 0.06310 0.04892 -0.03351 0.12364 0.04414 0.00400</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="47">-0.036849 0.037632 0.079663 -0.029882 -0.003142 -0.027359 0.005278 0.062339 -0.000758 0.002023 0.001514 -0.051586 0.091060 0.059711 -0.037970 -0.004267 -0.037715 -0.004722 0.072964 -0.001037 -0.001656 0.001493 1.174183 -0.831031 -0.073913 0.008675 -0.023304 -0.016213 0.012422 0.000436 0.011281 -0.006088 -0.017317 0.001062 -0.000111 0.000268 -0.058859 0.008634 -0.003392 -0.003798 0.004470 -0.003232 -0.002049 -0.000810 0.000602 -0.001376 -0.000733</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="47">0.018072 -0.030129 -0.043530 0.017645 -0.000974 0.015868 -0.005385 -0.029475 0.001993 0.000086 0.003865 0.032733 -0.054422 -0.055761 0.022994 0.002925 0.024752 0.004548 -0.049423 -0.000993 0.001132 -0.003903 -0.148291 0.858629 0.015407 0.054630 0.011230 0.007834 -0.001179 -0.000645 -0.002806 0.007114 0.008255 -0.000489 0.000538 -0.000462 -0.038115 -0.000400 -0.007259 0.003591 -0.003528 -0.001846 -0.004800 -0.000849 -0.000908 -0.000433 -0.000241</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="47">0.018776 -0.007502 -0.036133 0.012237 0.004116 0.011491 0.000107 -0.032864 -0.001235 -0.002109 -0.005379 0.018852 -0.036638 -0.003951 0.014975 0.001342 0.012964 0.000174 -0.023542 0.002030 0.000524 0.002410 -1.025892 -0.027598 0.058505 -0.063305 0.012074 0.008379 -0.011243 0.000209 -0.008475 -0.001026 0.009062 -0.000572 -0.000426 0.000194 0.096974 -0.008234 0.010651 0.000206 -0.000942 0.005078 0.006849 0.001659 0.000306 0.001809 0.000974</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="47">0.022488 -0.038317 -0.017979 0.021168 -0.000245 0.024202 0.000444 -0.039031 0.001636 0.003800 0.004238 0.017844 -0.025856 -0.021860 0.019305 0.000946 0.018536 0.000171 -0.036942 0.000577 0.001820 0.002633 -1.488250 0.191561 0.082492 0.046338 0.017529 0.023286 -0.004973 0.001769 -0.004027 0.008768 0.014081 0.001457 0.001569 0.001260 -0.008440 -0.012909 0.003355 -0.002498 -0.001367 -0.000251 -0.000335 -0.000562 -0.000733 0.000279 -0.000350</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="47">-0.034982 0.054271 0.044895 -0.022979 -0.001682 -0.023069 0.002514 0.040960 -0.001137 -0.001419 -0.000537 0.042811 -0.059731 -0.078295 0.035507 0.000252 0.034151 -0.002340 -0.065618 0.002581 0.001307 0.003392 -0.563059 -0.341108 0.088187 -0.004936 0.009340 0.007472 -0.002084 0.003922 -0.005706 -0.008685 0.005256 0.001084 -0.001935 0.000050 0.025994 0.004484 0.000734 0.002616 0.003735 -0.000463 -0.007903 0.001121 0.001908 -0.000649 0.000466</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="47">0.012152 -0.028911 -0.007591 0.006658 0.003227 0.005357 0.001846 -0.018568 -0.000116 -0.001542 -0.004525 -0.010184 0.014089 0.016056 -0.006546 -0.003930 -0.004951 -0.000936 0.023254 0.001368 0.002906 0.007579 0.389552 -1.392126 0.008035 0.001656 0.007606 -0.002490 0.003318 0.003857 -0.000430 -0.011604 -0.001752 0.002238 -0.002466 0.000057 -0.040509 -0.010350 -0.002334 -0.002845 -0.000313 -0.000928 -0.004614 -0.003063 -0.000778 -0.002054 -0.001240</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">0.8563 -0.3043 0.4172 0.323 0.946 0.0269 -0.4029 0.1117 0.9084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0619 0.0261 0.0358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.304 3.502 4.802</vector3>
                     <vector3 dictRef="g:coupling.g">-2.963 1.25 1.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.77 1.168 1.602</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">0.0633 0.8605 0.5054 -0.6341 -0.3564 0.6862 0.7707 -0.3639 0.5231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0499 -0.0426 0.0926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.7 -5.721 12.421</vector3>
                     <vector3 dictRef="g:coupling.g">-2.391 -2.042 4.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.235 -1.908 4.143</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">-0.2859 0.2314 0.9299 0.2015 0.9632 -0.1777 0.9368 -0.1366 0.322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0518 -0.0459 0.0977</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.954 -6.158 13.112</vector3>
                     <vector3 dictRef="g:coupling.g">-2.481 -2.197 4.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.32 -2.054 4.374</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">0.8713 -0.3212 0.3711 -0.1971 0.4635 0.8639 0.4495 0.8258 -0.3405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0475 0.0211 0.0264</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.37 2.825 3.545</vector3>
                     <vector3 dictRef="g:coupling.g">-2.273 1.008 1.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.125 0.942 1.183</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">0.8979 -0.3025 0.3199 0.4037 0.8556 -0.3239 -0.1757 0.42 0.8904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0023 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.952 -1.233 3.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.697 -0.44 1.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.651 -0.411 1.062</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">0.8575 -0.3591 0.3685 -0.1218 0.554 0.8235 0.4999 0.751 -0.4313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0474 0.0185 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.362 2.484 3.878</vector3>
                     <vector3 dictRef="g:coupling.g">-2.27 0.886 1.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.122 0.828 1.294</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">0.0301 0.9527 -0.3025 -0.4036 0.2884 0.8683 0.9144 0.096 0.3932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -4.0E-4 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.179 -0.239 3.418</vector3>
                     <vector3 dictRef="g:coupling.g">-1.134 -0.085 1.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.06 -0.08 1.14</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">-0.1341 0.5067 0.8516 0.4537 0.7954 -0.4018 0.881 -0.3325 0.3365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0504 -0.0424 0.0927</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.758 -5.684 12.442</vector3>
                     <vector3 dictRef="g:coupling.g">-2.411 -2.028 4.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.254 -1.896 4.15</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">0.7055 -0.2453 0.6649 -0.5494 0.4034 0.7318 0.4478 0.8815 -0.1498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.28 -0.238 1.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.457 -0.085 0.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.427 -0.079 0.506</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">-0.3754 0.7239 0.5788 0.537 -0.3391 0.7724 0.7555 0.6008 -0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0024 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.663 -1.29 2.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.593 -0.46 1.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.555 -0.43 0.985</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">-0.1436 0.4154 0.8982 0.8385 -0.4311 0.3334 0.5257 0.801 -0.2863</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -9.0E-4 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.941 -0.469 4.409</vector3>
                     <vector3 dictRef="g:coupling.g">-1.406 -0.167 1.573</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.314 -0.156 1.471</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">0.8874 -0.1857 -0.4219 0.3383 0.884 0.3225 0.3131 -0.429 0.8473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0757 0.0358 0.0398</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.155 4.81 5.344</vector3>
                     <vector3 dictRef="g:coupling.g">-3.623 1.716 1.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.387 1.605 1.783</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">0.1757 -0.6529 0.7368 0.3606 0.7391 0.569 0.916 -0.1657 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0634 -0.0562 0.1196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.503 -7.54 16.043</vector3>
                     <vector3 dictRef="g:coupling.g">-3.034 -2.691 5.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.836 -2.515 5.351</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">-0.0358 0.947 -0.3193 0.5726 0.2813 0.77 0.819 -0.1553 -0.5524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0603 -0.0563 0.1167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.098 -7.556 15.654</vector3>
                     <vector3 dictRef="g:coupling.g">-2.89 -2.696 5.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.701 -2.52 5.222</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">0.8719 -0.2348 -0.4296 0.0122 0.8876 -0.4604 0.4895 0.3962 0.7768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0607 0.0267 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.141 3.577 4.564</vector3>
                     <vector3 dictRef="g:coupling.g">-2.905 1.276 1.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.715 1.193 1.522</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">0.9569 -0.2208 -0.1887 0.2851 0.5908 0.7548 0.0551 0.776 -0.6283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0016 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.42 -0.874 3.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.863 -0.312 1.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.807 -0.292 1.099</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">0.8759 -0.219 -0.43 -0.1381 0.7402 -0.6581 0.4624 0.6358 0.6181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0591 0.0257 0.0334</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.933 3.448 4.485</vector3>
                     <vector3 dictRef="g:coupling.g">-2.831 1.23 1.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.646 1.15 1.496</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">0.927 0.0188 0.3745 -0.3674 0.2457 0.897 0.0752 0.9692 -0.2347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 9.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.022 0.467 2.555</vector3>
                     <vector3 dictRef="g:coupling.g">-1.078 0.167 0.912</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.008 0.156 0.852</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">-0.0472 0.8253 -0.5627 0.5067 0.5052 0.6985 0.8608 -0.2521 -0.4421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0632 -0.0543 0.1175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.476 -7.29 15.765</vector3>
                     <vector3 dictRef="g:coupling.g">-3.024 -2.601 5.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.827 -2.432 5.259</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">0.8412 0.1472 -0.5202 -0.2723 0.9467 -0.1723 0.4671 0.2866 0.8365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.351 -0.751 2.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.482 -0.268 0.75</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.451 -0.251 0.701</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">0.8469 -0.5163 0.1271 -0.4103 -0.4825 0.7739 0.3382 0.7076 0.6205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -1.057 2.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.377 0.866</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.353 0.81</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">-0.0331 0.8363 -0.5473 0.8858 -0.229 -0.4036 0.4628 0.4981 0.7332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -7.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.784 -0.391 5.176</vector3>
                     <vector3 dictRef="g:coupling.g">-1.707 -0.14 1.847</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -0.131 1.726</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">-0.011 -0.3689 0.9294 0.5716 0.7603 0.3086 0.8204 -0.5347 -0.2026</matrix>
                     <vector3 dictRef="g:coupling.au">-1.1739 -1.1092 2.283</vector3>
                     <vector3 dictRef="g:coupling.mhz">-253.774 -239.782 493.556</vector3>
                     <vector3 dictRef="g:coupling.g">-90.553 -85.56 176.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-84.65 -79.983 164.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5143 0.456 0.7264 0.8479 -0.3973 -0.3509 0.1286 0.7964 -0.591</matrix>
                     <vector3 dictRef="g:coupling.au">-1.143 -0.7796 1.9226</vector3>
                     <vector3 dictRef="g:coupling.mhz">-44.083 -30.069 74.151</vector3>
                     <vector3 dictRef="g:coupling.g">-15.73 -10.729 26.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.704 -10.03 24.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8464 -0.407 -0.3434 0.1487 0.7998 -0.5815 0.5113 0.4412 0.7375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1494 0.0249 0.1245</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.042 3.342 16.7</vector3>
                     <vector3 dictRef="g:coupling.g">-7.152 1.192 5.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.685 1.115 5.571</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">0.1018 -0.0537 0.9934 0.8435 -0.5248 -0.1148 0.5275 0.8495 -0.0082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0639 -0.0195 0.0834</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.575 -2.615 11.189</vector3>
                     <vector3 dictRef="g:coupling.g">-3.06 -0.933 3.993</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.86 -0.872 3.732</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">0.9246 -0.3557 -0.1364 -0.1178 -0.6074 0.7856 0.3622 0.7103 0.6035</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0314 0.0048 0.0266</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.217 0.643 3.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.505 0.229 1.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.407 0.215 1.192</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">0.842 -0.5057 -0.1876 0.0877 -0.2149 0.9727 0.5322 0.8355 0.1366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0319 0.0096 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.276 1.289 2.987</vector3>
                     <vector3 dictRef="g:coupling.g">-1.526 0.46 1.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.426 0.43 0.996</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">0.0254 -0.2765 0.9607 0.3446 0.9045 0.2512 0.9384 -0.3246 -0.1183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0022 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.644 -0.289 1.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.587 -0.103 0.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.548 -0.096 0.645</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3834 -0.5472 0.744 0.7278 -0.675 -0.1214 0.5686 0.4949 0.6571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0019 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.481 -0.992 3.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.885 -0.354 1.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.827 -0.331 1.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2858 0.2069 0.9357 0.1606 0.9523 -0.2596 0.9447 -0.2245 -0.239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0034 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.384 -0.452 1.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.161 0.655</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.151 0.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.803 -0.0063 0.596 -0.4296 0.6871 0.586 0.4132 0.7266 -0.549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0083 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.725 -4.41 11.134</vector3>
                     <vector3 dictRef="g:coupling.g">-2.4 -1.573 3.973</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.243 -1.471 3.714</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9031 -0.3974 -0.1624 0.1022 -0.1684 0.9804 0.417 0.9021 0.1114</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 0.0099 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.282 1.33 1.952</vector3>
                     <vector3 dictRef="g:coupling.g">-1.171 0.475 0.697</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.095 0.444 0.651</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0786 0.7205 -0.689 0.7623 -0.402 -0.5073 0.6424 0.5651 0.5176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -4.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.488 -0.228 1.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.531 -0.081 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.076 0.572</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">0.3345 0.4696 0.8171 0.7915 -0.6106 0.0269 0.5115 0.6377 -0.5759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.406 -0.74 2.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.502 -0.264 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.247 0.716</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">-0.6005 0.7996 -0.0095 -0.0632 -0.0355 0.9974 0.7972 0.5995 0.0719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 0.101 0.651</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 0.036 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 0.034 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.984 0.1231 -0.1285 -0.0831 0.9565 0.2798 0.1573 -0.2646 0.9514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0633 -0.0492 0.1125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.495 -6.606 15.102</vector3>
                     <vector3 dictRef="g:coupling.g">-3.031 -2.357 5.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.834 -2.204 5.037</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">0.2058 0.6494 0.732 0.6466 0.4713 -0.5999 0.7346 -0.5967 0.3229</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0049 0.0211</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.168 -0.662 2.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.774 -0.236 1.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.723 -0.221 0.944</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">-0.49 0.8637 0.118 0.8714 0.4888 0.0414 0.0219 -0.1231 0.9922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0015 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.272 -0.198 1.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.454 -0.071 0.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 -0.066 0.49</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">0.9189 0.1415 -0.3681 0.223 0.5834 0.781 -0.3253 0.7998 -0.5045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0012 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.702 -0.157 0.859</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.056 0.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.052 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.26 0.9366 -0.2349 -0.3864 0.3239 0.8636 0.8849 -0.1337 0.4461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.043 -1.457 3.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.729 -0.52 1.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.681 -0.486 1.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9737 0.2142 0.0774 -0.2221 0.9683 0.1141 -0.0505 -0.1283 0.9905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0019 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.255 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.091 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.085 0.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6089 0.6224 0.4918 -0.6423 0.7507 -0.1548 -0.4656 -0.2216 0.8568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0036 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.682 -1.901 6.582</vector3>
                     <vector3 dictRef="g:coupling.g">-1.671 -0.678 2.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.562 -0.634 2.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0841 0.8185 0.5683 0.9649 0.2093 -0.1587 0.2488 -0.535 0.8074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0011 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.15 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.053 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.05 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6022 0.2572 0.7558 0.3836 0.9235 -0.0086 0.7001 -0.2847 0.6548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.789 -0.643 1.432</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.229 0.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.214 0.478</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">0.3953 0.7584 0.5183 0.9056 -0.4161 -0.082 -0.1535 -0.5018 0.8513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.902 -0.771 1.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.275 0.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.257 0.558</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT261884.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2026-03-31T23:37:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-10.31246 -10.31207 -10.31165 -10.30962 -10.30942 -10.30936 -10.30919 -10.30849 -10.30826 -10.30818 -10.30817 -10.30772 -10.30730 -10.30719 -10.30705 -10.30675 -10.30552 -10.30521 -10.30477 -10.30419 -10.30397 -10.30384 -6.66900 -4.82405 -4.81986 -4.81578 -1.02451 -0.95816 -0.95720 -0.95362 -0.95158 -0.86165 -0.85970 -0.84799 -0.84363 -0.84242 -0.84172 -0.84015 -0.83610 -0.73921 -0.73441 -0.70589 -0.69990 -0.69839 -0.69412 -0.69044 -0.68574 -0.65047 -0.64266 -0.62159 -0.60624 -0.58626 -0.58216 -0.55890 -0.55103 -0.54639 -0.54321 -0.54108 -0.53273 -0.52878 -0.52630 -0.52205 -0.51356 -0.51002 -0.50815 -0.50491 -0.49292 -0.48451 -0.47980 -0.46908 -0.46626 -0.45969 -0.45397 -0.44340 -0.43952 -0.43560 -0.42750 -0.42580 -0.42297 -0.42123 -0.40493 -0.37361 -0.36518 -0.35351 -0.34606 -0.34011 -0.33692 -0.33686 -0.33270 -0.33094 -0.32330 -0.26054</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="385">0.00855 0.03766 0.04806 0.05047 0.05288 0.05926 0.06180 0.06514 0.12536 0.13138 0.14198 0.15455 0.15753 0.17217 0.18145 0.18719 0.18869 0.19199 0.19926 0.20717 0.21250 0.21401 0.21730 0.21904 0.22295 0.23098 0.23409 0.24067 0.24213 0.24520 0.24611 0.25238 0.25581 0.26102 0.26314 0.29148 0.30684 0.32064 0.34044 0.34501 0.35122 0.35614 0.35774 0.35857 0.36252 0.36791 0.37101 0.37348 0.37634 0.38104 0.38798 0.39315 0.39596 0.40563 0.41689 0.42955 0.44157 0.44266 0.44693 0.46558 0.47305 0.47996 0.49067 0.49393 0.49714 0.50632 0.51064 0.51097 0.51683 0.52085 0.52599 0.53062 0.53733 0.53875 0.54177 0.54636 0.55197 0.55329 0.55631 0.56045 0.57004 0.57181 0.57906 0.58317 0.58566 0.58741 0.59559 0.59997 0.60597 0.61219 0.61972 0.63136 0.63423 0.63642 0.64365 0.65312 0.65829 0.66677 0.66818 0.67225 0.67649 0.68365 0.68858 0.70098 0.71209 0.71377 0.71448 0.72391 0.72804 0.73040 0.73344 0.73823 0.74001 0.74312 0.74644 0.75138 0.75458 0.75932 0.76077 0.76439 0.76968 0.77043 0.77659 0.78100 0.78770 0.79129 0.79355 0.79665 0.80424 0.80596 0.80968 0.81300 0.81387 0.82171 0.82255 0.82477 0.83139 0.83701 0.83981 0.84312 0.84619 0.85206 0.85667 0.86383 0.87374 0.88310 0.88423 0.88612 0.89022 0.89752 0.90550 0.91503 0.92323 0.92920 0.93451 0.93946 0.94689 0.95191 0.98569 0.99137 1.00022 1.01309 1.02348 1.03233 1.03982 1.04817 1.05158 1.05571 1.07381 1.08652 1.10072 1.10962 1.13910 1.14640 1.16075 1.17052 1.18444 1.19533 1.19780 1.21930 1.23976 1.25637 1.26958 1.28240 1.28848 1.30224 1.31132 1.31930 1.32142 1.32766 1.33280 1.33634 1.33965 1.34214 1.34745 1.34990 1.35756 1.36349 1.36684 1.36833 1.37737 1.38549 1.38700 1.39242 1.40259 1.40494 1.41705 1.42516 1.44406 1.44728 1.45919 1.50970 1.58232 1.59082 1.61430 1.61992 1.63380 1.64094 1.64556 1.73565 1.74222 1.75545 1.75681 1.76448 1.77004 1.77154 1.77657 1.78372 1.78593 1.79674 1.80334 1.80819 1.81367 1.82131 1.82511 1.82891 1.83438 1.83579 1.83860 1.84404 1.84661 1.85090 1.85491 1.85734 1.85830 1.85941 1.86942 1.87128 1.87301 1.88088 1.88485 1.89365 1.89871 1.90332 1.90674 1.91698 1.92850 1.93327 1.93801 1.95255 1.96191 1.96759 1.98491 1.99816 2.00613 2.01630 2.02292 2.03665 2.03835 2.04278 2.04492 2.04928 2.06312 2.06649 2.07005 2.07313 2.07769 2.08026 2.08609 2.09081 2.09763 2.10820 2.12100 2.12470 2.14860 2.18535 2.19457 2.19791 2.20045 2.20964 2.22226 2.22615 2.23689 2.23829 2.24763 2.24936 2.26155 2.26910 2.28338 2.29224 2.29792 2.31063 2.31719 2.33933 2.36161 2.36565 2.36757 2.37000 2.37399 2.37515 2.37928 2.38831 2.38995 2.39267 2.39396 2.40102 2.40920 2.41308 2.42375 2.42692 2.43275 2.43590 2.44116 2.44667 2.46116 2.47793 2.48330 2.51574 2.54660 2.60958 2.61118 2.61336 2.63081 2.65111 2.68878 2.69344 2.69763 2.70231 2.70676 2.71660 2.71965 2.72196 2.72627 2.72726 2.73207 2.75329 2.81440 2.81683 2.81954 2.82021 2.82223 2.82515 2.83027 2.83644 2.84729 2.88089 2.89104 2.91787 2.95507 2.95767 2.95968 2.96445 2.96964 2.97313 2.98510 2.98928 3.00908 3.05315 3.10968 3.12111 3.15032 3.19022 3.19496 3.20395 3.20776 3.23991 3.25934 3.28887 3.29576 3.33451 3.42253 3.68165 3.69167 3.71696 3.73672</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-7.82127538e-01 -4.19395322e-01 -1.86532961e+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">-1.9880 -1.0660 -4.7412</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2505</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.4679 -146.8306 -153.0891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3589 -3.3029 -6.2605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3387 6.2986 0.0401 13.3589 -3.3029 -6.2605</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-389.5848 200.9354 50.2498 -134.9316 141.8915 -13.2336 -133.3332 90.5711 5.2538 5.2291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5394.9915 -4823.3917 -2381.3585 -47.6467 -4.4646 1.6867 206.1644 78.0124 154.7893 -1649.0539 -1255.9359 -1168.5029 46.1189 45.2306 -2.5413</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">-1359.5775475</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">2.039143</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">2.000962</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.181E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.482E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.7126676,4.6828478,0.0298198,9.9319865,-2.4556389,-4.6545108</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H20N1P1)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-0.7821275 -0.4193953 -1.8653296</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="3">
               <atomArray>
                  <atom elementType="C" id="a1" x3="3.35130166" y3="-0.24503041" z3="0.45451421">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000435 0.000001765 -0.000001079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000242 0.000000151 0.000000233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000371 0.000000284 -0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000391 0.000001026 0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000483 0.000000166 -0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000617 -0.000000887 0.000001014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001166 -0.000003954 -0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000631 -0.000000752 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000335 0.000000288 -0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000474 -0.000001422 0.000000974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000038 -0.000000198 0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000995 -0.000003728 0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001102 0.000000235 -0.000001299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001503 0.000001427 -0.000002608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000843 0.000000136 -0.000003453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000240 -0.000000719 -0.000002649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000264 0.000002787 -0.000001105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000128 -0.000000498 -0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001295 -0.000000115 0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000143 0.000000565 -0.000002513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001033 0.000001419 -0.000000769</array>
                     </property>
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                  <atom elementType="H" id="a36" x3="-2.47049" y3="-4.4010" z3="1.664621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a37" x3="-0.631244" y3="1.307407" z3="-0.346603">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a38" x3="-1.881175" y3="1.533817" z3="-0.936192">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a39" x3="0.52536" y3="1.804903" z3="-0.959202">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a40" x3="-1.967715" y3="2.238921" z3="-2.134971">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a41" x3="-2.787689" y3="1.159826" z3="-0.454744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a42" x3="0.433685" y3="2.502385" z3="-2.162683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a43" x3="1.498766" y3="1.631945" z3="-0.496247">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a44" x3="-0.811419" y3="2.71928" z3="-2.752571">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a45" x3="-2.94532" y3="2.414377" z3="-2.589705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a46" x3="1.342241" y3="2.878061" z3="-2.638774">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a47" x3="-0.882861" y3="3.266476" z3="-3.695435">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H20NP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.2479609999998</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/25C.N.P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;8;12;13;14;15;17;19;25;26;27;28;29;31;33;37;38;39;40;42;44;24;23;5;7;9;10;11;16;18;20;21;22;30;32;34;35;36;41;43;45;46;47/rA:47nC0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3513,-.245,.4545;3.9334,-.1152,-.8212;3.4389,.8447,1.3421;4.538,1.0783,-1.208;3.9195,-.9562,-1.5178;4.0418,2.0383,.9518;3.003,.764,2.3414;4.5849,2.1619,-.3278;4.98,1.1623,-2.2037;4.0821,2.8783,1.649;5.0546,3.0988,-.6365;1.747,-2.5055,-.345;1.4196,-3.8716,-.2246;1.3353,-1.8247,-1.5078;.7325,-4.5364,-1.2368;1.7099,-4.4188,.6773;.6481,-2.4917,-2.5178;1.5317,-.7568,-1.6164;.348,-3.8495,-2.3897;.4937,-5.5965,-1.124;.334,-1.9421,-3.4084;-.1919,-4.3697,-3.1843;2.5616,-1.7537,1.0882;.1364,1.1307,1.8822;-.5118,.5708,.9577;-1.1041,-.7932,1.1403;-1.6088,-1.5226,.0578;-1.0975,-1.377,2.4166;-2.1012,-2.8131,.2489;-1.604,-1.0953,-.9452;-1.5843,-2.6664,2.6027;-.703,-.8127,3.2646;-2.0886,-3.3879,1.5183;-2.4881,-3.3735,-.6047;-1.5715,-3.1115,3.6001;-2.4705,-4.401,1.6646;-.6312,1.3074,-.3466;-1.8812,1.5338,-.9362;.5254,1.8049,-.9592;-1.9677,2.2389,-2.135;-2.7877,1.1598,-.4547;.4337,2.5024,-2.1627;1.4988,1.6319,-.4962;-.8114,2.7193,-2.7526;-2.9453,2.4144,-2.5897;1.3422,2.8781,-2.6388;-.8829,3.2665,-3.6954;</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="47">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="47">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="47">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 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</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="47">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 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</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="47">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 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</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/Gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "29-3diss_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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 6 6 7 8 12 12 12 13 13 14 14 15 15 17 17 19 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 23 4 5 6 7 8 9 8 10 24 11 13 14 23 15 16 17 18 19 20 19 21 22 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4082 1.4081 1.8169 1.3927 1.0922 1.393 1.0932 1.3968 1.0927 1.3956 1.0924 2.9262 1.0925 1.41 1.4089 1.8119 1.3923 1.0942 1.3918 1.0913 1.396 1.0925 1.3964 1.0927 1.0925 1.2603 1.4983 1.5027 1.3995 1.4035 1.3943 1.0903 1.3907 1.0922 1.3936 1.092 1.3968 1.0923 1.0925 1.4004 1.4002 1.3935 1.0924 1.394 1.0917 1.3961 1.0924 1.3947 1.0924 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 3 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 7 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 24 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">118.2876 124.9016 116.7295 120.6696 120.1017 119.2279 120.8908 119.6214 119.4643 120.2903 119.6454 120.0638 120.0797 119.7355 120.1838 103.7674 119.7348 120.1107 120.1513 118.0849 116.0321 125.7139 121.008 119.5609 119.431 120.7727 120.1562 119.0546 120.0864 119.7459 120.1675 120.3616 119.4965 120.1381 119.6731 120.1636 120.1616 105.3104 124.2832 121.2221 117.3786 121.3745 121.5205 119.1896 119.2261 120.248 120.3787 119.3637 120.3771 119.5209 120.1016 120.2266 119.5384 120.2326 120.0978 119.7287 120.1735 119.8237 120.0912 120.085 121.0408 119.2247 119.7111 119.9619 119.9828 120.055 120.0774 119.6509 120.2667 120.2136 119.6682 120.1182 120.1092 119.5802 120.3106 119.918 119.9969 120.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 23 23 2 2 23 23 2 3 1 1 5 5 1 1 7 7 1 6 2 2 9 9 3 3 10 10 3 14 14 23 23 13 13 23 23 13 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 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 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 3 3 3 3 23 23 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 24 13 13 13 13 14 14 14 14 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">4 5 4 5 6 7 6 7 12 12 8 9 8 9 8 10 8 10 24 24 6 11 6 11 4 11 4 11 25 15 16 15 16 17 18 17 18 1 1 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-2.2158 177.4429 -178.8198 0.8389 2.3561 -179.4174 179.238 -2.5356 -35.5576 147.7906 0.5563 -179.6891 -179.1054 0.6493 -0.8301 178.8078 -179.0593 0.5786 -77.6544 100.5976 1.0224 -179.6267 -178.7312 0.6196 -0.8861 179.7634 179.4777 0.1271 45.0752 1.2556 -178.7825 176.8011 -3.237 -1.2242 177.285 -176.2935 2.2157 160.9809 -23.8602 -0.4454 179.7025 179.5926 -0.2595 0.387 179.6798 -178.1384 1.1544 -0.4262 -179.9473 179.4253 -0.0959 0.4556 179.9767 -178.8326 0.6885 86.9259 -91.2878 -168.1404 8.9327 10.0017 -172.9252 -127.0995 51.1353 54.6897 -127.0755 177.2101 -1.6581 0.138 -178.7301 -177.0159 2.7481 0.1251 179.8891 -0.2913 -179.7281 178.5883 -0.8485 -0.2358 179.8278 -179.9984 0.0652 0.1804 -179.7003 179.6133 -0.2675 0.0828 179.9635 -179.9811 -0.1004 178.9302 -0.9125 0.7039 -179.1388 -179.3645 1.4496 -1.1059 179.7082 0.1071 -179.8871 179.9496 -0.0445 0.6969 -179.374 179.8778 -0.1931 -0.52 179.6343 179.4741 -0.3716 0.1171 179.9627 -179.8115 0.0341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="113">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="135">0.00118 0.00209 0.00377 0.00767 0.01082 0.01423 0.01486 0.01654 0.01705 0.01757 0.01780 0.01800 0.01854 0.01863 0.01877 0.01899 0.01918 0.01978 0.02279 0.02339 0.02368 0.02438 0.02464 0.02495 0.02553 0.02596 0.02628 0.02660 0.02689 0.02747 0.02809 0.02844 0.02865 0.02881 0.02925 0.02960 0.02982 0.03002 0.03031 0.03043 0.03067 0.03242 0.03496 0.05038 0.08396 0.10743 0.10756 0.10791 0.10798 0.11200 0.11274 0.11397 0.11534 0.11601 0.11679 0.11887 0.12087 0.12119 0.12143 0.12174 0.12190 0.12423 0.12464 0.12587 0.12707 0.14595 0.16287 0.17085 0.17570 0.17688 0.18495 0.19003 0.19050 0.19084 0.19202 0.19240 0.19256 0.19399 0.19484 0.19616 0.19894 0.20382 0.22037 0.22925 0.25001 0.27915 0.28768 0.28998 0.29127 0.30408 0.33140 0.34350 0.35968 0.36223 0.36289 0.36332 0.36363 0.36368 0.36386 0.36397 0.36417 0.36434 0.36487 0.36526 0.36545 0.36573 0.36579 0.36607 0.36646 0.36675 0.37193 0.37813 0.41351 0.41983 0.42646 0.42846 0.43121 0.43221 0.43379 0.44371 0.47555 0.47832 0.47920 0.48206 0.48862 0.49056 0.49097 0.49176 0.52030 0.52106 0.52678 0.52784 0.55939 0.73482 2.21193</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.34 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">0.00017881 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="241">2.66115 2.66101 3.43352 2.63174 2.06387 2.63243 2.06589 2.63950 2.06481 2.63729 2.06439 5.52962 2.06461 2.66443 2.66243 3.42402 2.63106 2.06768 2.63010 2.06229 2.63805 2.06457 2.63889 2.06486 2.06461 2.38162 2.83132 2.83960 2.64466 2.65227 2.63492 2.06035 2.62801 2.06404 2.63345 2.06364 2.63952 2.06406 2.06449 2.64643 2.64596 2.63326 2.06442 2.63429 2.06297 2.63831 2.06429 2.63567 2.06428 2.06450 2.06451 2.17994 2.03731 2.10608 2.09617 2.08092 2.10994 2.08779 2.08505 2.09946 2.08821 2.09551 2.09579 2.08978 2.09760 1.81108 2.08977 2.09633 2.09704 2.06097 2.02514 2.19412 2.11199 2.08673 2.08446 2.10788 2.09712 2.07790 2.09590 2.08996 2.09732 2.10071 2.08561 2.09681 2.08869 2.09725 2.09722 1.83801 2.16915 2.11572 2.04864 2.11839 2.12093 2.08025 2.08089 2.09872 2.10100 2.08329 2.10098 2.08603 2.09617 2.09835 2.08634 2.09845 2.09610 2.08966 2.09742 2.09132 2.09599 2.09588 2.11256 2.08086 2.08935 2.09373 2.09410 2.09536 2.09575 2.08830 2.09905 2.09812 2.08860 2.09646 2.09630 2.08707 2.09982 2.09296 2.09434 2.09588 -0.03867 3.09696 -3.12099 0.01464 0.04112 -3.13142 3.12829 -0.04425 -0.62060 2.57943 0.00971 -3.13617 -3.12598 0.01133 -0.01449 3.12078 -3.12517 0.01010 -1.35532 1.75576 0.01785 -3.13508 -3.11945 0.01081 -0.01546 3.13746 3.13248 0.00222 0.78671 0.02191 -3.12034 3.08576 -0.05650 -0.02137 3.09421 -3.07690 0.03867 2.80965 -0.41644 -0.00777 3.13640 3.13448 -0.00453 0.00676 3.13600 -3.10910 0.02015 -0.00744 -3.14067 3.13156 -0.00167 0.00795 3.14119 -3.12122 0.01202 1.51714 -1.59327 -2.93460 0.15590 0.17456 -3.01811 -2.21830 0.89248 0.95452 -2.21789 3.09290 -0.02894 0.00241 -3.11943 -3.08951 0.04796 0.00218 3.13966 -0.00508 -3.13685 3.11695 -0.01481 -0.00412 3.13859 -3.14157 0.00114 0.00315 -3.13636 3.13484 -0.00467 0.00144 3.14096 -3.14126 -0.00175 3.12292 -0.01593 0.01228 -3.12656 -3.13050 0.02530 -0.01930 3.13650 0.00187 -3.13962 3.14071 -0.00078 0.01216 -3.13067 3.13946 -0.00337 -0.00908 3.13521 3.13241 -0.00649 0.00204 3.14094 -3.13830 0.00060</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="241">2.66115 2.66101 3.43352 2.63174 2.06388 2.63243 2.06589 2.63950 2.06481 2.63729 2.06439 5.52992 2.06461 2.66443 2.66244 3.42402 2.63106 2.06768 2.63009 2.06228 2.63805 2.06457 2.63890 2.06486 2.06462 2.38162 2.83131 2.83962 2.64465 2.65227 2.63492 2.06035 2.62801 2.06404 2.63345 2.06364 2.63952 2.06406 2.06449 2.64643 2.64596 2.63326 2.06442 2.63429 2.06297 2.63831 2.06429 2.63568 2.06428 2.06450 2.06451 2.17998 2.03728 2.10608 2.09618 2.08092 2.10995 2.08777 2.08506 2.09946 2.08820 2.09551 2.09578 2.08978 2.09761 1.81096 2.08977 2.09633 2.09704 2.06097 2.02514 2.19412 2.11199 2.08673 2.08446 2.10788 2.09712 2.07790 2.09590 2.08996 2.09732 2.10070 2.08561 2.09680 2.08869 2.09725 2.09721 1.83805 2.16890 2.11577 2.04862 2.11837 2.12093 2.08026 2.08089 2.09872 2.10100 2.08330 2.10097 2.08603 2.09618 2.09835 2.08634 2.09845 2.09610 2.08966 2.09742 2.09132 2.09598 2.09588 2.11255 2.08087 2.08936 2.09373 2.09410 2.09535 2.09574 2.08830 2.09905 2.09812 2.08860 2.09646 2.09630 2.08707 2.09982 2.09296 2.09434 2.09588 -0.03867 3.09696 -3.12097 0.01467 0.04112 -3.13139 3.12827 -0.04424 -0.62053 2.57953 0.00970 -3.13617 -3.12598 0.01133 -0.01449 3.12078 -3.12521 0.01007 -1.35553 1.75559 0.01785 -3.13507 -3.11944 0.01082 -0.01547 3.13746 3.13247 0.00222 0.78703 0.02191 -3.12036 3.08572 -0.05654 -0.02136 3.09421 -3.07686 0.03871 2.80968 -0.41644 -0.00778 3.13640 3.13448 -0.00453 0.00676 3.13600 -3.10909 0.02015 -0.00742 -3.14067 3.13158 -0.00167 0.00794 3.14118 -3.12122 0.01202 1.51696 -1.59350 -2.93483 0.15575 0.17440 -3.01821 -2.21810 0.89267 0.95467 -2.21775 3.09295 -0.02890 0.00239 -3.11945 -3.08955 0.04789 0.00221 3.13966 -0.00509 -3.13685 3.11696 -0.01481 -0.00414 3.13856 -3.14155 0.00115 0.00316 -3.13635 3.13486 -0.00466 0.00144 3.14096 -3.14126 -0.00175 3.12290 -0.01593 0.01228 -3.12655 -3.13049 0.02529 -0.01930 3.13648 0.00187 -3.13961 3.14070 -0.00078 0.01216 -3.13068 3.13948 -0.00336 -0.00908 3.13522 3.13241 -0.00648 0.00204 3.14093 -3.13829 0.00060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000001 0.000588 0.000179</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.436392e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 6 6 7 8 12 12 12 13 13 14 14 15 15 17 17 19 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 3 23 4 5 6 7 8 9 8 10 24 11 13 14 23 15 16 17 18 19 20 19 21 22 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4082 1.4081 1.8169 1.3927 1.0922 1.393 1.0932 1.3968 1.0927 1.3956 1.0924 2.9262 1.0925 1.41 1.4089 1.8119 1.3923 1.0942 1.3918 1.0913 1.396 1.0925 1.3964 1.0927 1.0925 1.2603 1.4983 1.5027 1.3995 1.4035 1.3943 1.0903 1.3907 1.0922 1.3936 1.092 1.3968 1.0923 1.0925 1.4004 1.4002 1.3935 1.0924 1.394 1.0917 1.3961 1.0924 1.3947 1.0924 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 3 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 7 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 24 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">118.2876 124.9016 116.7295 120.6696 120.1017 119.2279 120.8908 119.6214 119.4643 120.2903 119.6454 120.0638 120.0797 119.7355 120.1838 103.7674 119.7348 120.1107 120.1513 118.0849 116.0321 125.7139 121.008 119.5609 119.431 120.7727 120.1562 119.0546 120.0864 119.7459 120.1675 120.3616 119.4965 120.1381 119.6731 120.1636 120.1616 105.3104 124.2832 121.2221 117.3786 121.3745 121.5205 119.1896 119.2261 120.248 120.3787 119.3637 120.3771 119.5209 120.1016 120.2266 119.5384 120.2326 120.0978 119.7287 120.1735 119.8237 120.0912 120.085 121.0408 119.2247 119.7111 119.9619 119.9828 120.055 120.0774 119.6509 120.2667 120.2136 119.6682 120.1182 120.1092 119.5802 120.3106 119.918 119.9969 120.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">3 3 23 23 2 2 23 23 2 3 1 1 5 5 1 1 7 7 1 6 2 2 9 9 3 3 10 10 3 14 14 23 23 13 13 23 23 13 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 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 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 2 3 3 3 3 23 23 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 24 13 13 13 13 14 14 14 14 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">4 5 4 5 6 7 6 7 12 12 8 9 8 9 8 10 8 10 24 24 6 11 6 11 4 11 4 11 25 15 16 15 16 17 18 17 18 1 1 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-2.2158 177.4429 -178.8198 0.8389 2.3561 -179.4174 179.238 -2.5356 -35.5576 147.7906 0.5563 -179.6891 -179.1054 0.6493 -0.8301 178.8078 -179.0593 0.5786 -77.6544 100.5976 1.0224 -179.6267 -178.7312 0.6196 -0.8861 179.7634 179.4777 0.1271 45.0752 1.2556 -178.7825 176.8011 -3.237 -1.2242 177.285 -176.2935 2.2157 160.9809 -23.8602 -0.4454 179.7025 179.5926 -0.2595 0.387 179.6798 -178.1384 1.1544 -0.4262 -179.9473 179.4253 -0.0959 0.4556 179.9767 -178.8326 0.6885 86.9259 -91.2878 -168.1404 8.9327 10.0017 -172.9252 -127.0995 51.1353 54.6897 -127.0755 177.2101 -1.6581 0.138 -178.7301 -177.0159 2.7481 0.1251 179.8891 -0.2913 -179.7281 178.5883 -0.8485 -0.2358 179.8278 -179.9984 0.0652 0.1804 -179.7003 179.6133 -0.2675 0.0828 179.9635 -179.9811 -0.1004 178.9302 -0.9125 0.7039 -179.1388 -179.3645 1.4496 -1.1059 179.7082 0.1071 -179.8871 179.9496 -0.0445 0.6969 -179.374 179.8778 -0.1931 -0.52 179.6343 179.4741 -0.3716 0.1171 179.9627 -179.8115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">-0.0436476481</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="1128">0.000000 1.408222 0.000000 1.408147 2.417731 0.000000 2.433785 1.392656 2.786630 0.000000 2.172237 1.092155 3.413635 2.148872 0.000000 2.436711 2.791488 1.393024 2.415015 3.883373 0.000000 2.167896 3.411798 1.093222 3.879804 4.323468 2.152628 0.000000 2.815502 2.419236 2.415982 1.396766 3.403091 1.395592 3.403110 0.000000 3.420439 2.153769 3.879216 1.092651 2.466423 3.406535 4.972409 2.161935 0.000000 3.422868 3.883909 2.154880 3.407388 4.975785 1.092428 2.472621 2.161973 4.312101 0.000000 3.908009 3.408887 3.406789 2.162347 4.302064 2.161725 4.304402 1.092546 2.492266 2.493611 0.000000 2.884938 3.274277 4.114931 4.623636 2.914713 5.252976 4.414093 5.462467 5.230682 6.197916 6.514064 0.000000 4.164733 4.559185 5.364304 5.932380 4.052356 6.571673 5.530008 6.814180 6.475642 7.494056 7.872056 1.409955 0.000000 3.226542 3.185016 4.435425 4.332984 2.726259 5.319544 4.929432 5.276885 4.763474 6.295158 6.231626 1.408898 2.417303 0.000000 5.304214 5.474115 6.552212 6.782879 4.801431 7.679053 6.786265 7.780380 7.172981 8.632823 8.794128 2.439069 1.392298 2.791058 0.000000 4.490499 5.070607 5.579967 6.463043 4.657332 6.870780 5.594961 7.251333 7.081184 7.734324 8.332323 2.169652 1.094170 3.412383 2.152402 0.000000 4.603190 4.395403 5.815373 5.439809 3.749615 6.638928 6.305288 6.476881 5.675894 7.615190 7.362696 2.434867 2.785298 1.391787 2.414328 3.879405 0.000000 2.803811 2.609993 3.867105 3.545671 2.398091 4.550594 4.487899 4.415963 3.989786 5.511869 5.313720 2.172732 3.413486 1.091315 3.881843 4.324756 2.145531 0.000000 5.486442 5.409265 6.746448 6.575332 4.678300 7.711976 7.121520 7.637971 6.826994 8.690049 8.573396 2.818483 2.415784 2.419065 1.395996 3.403675 1.396441 3.400591 0.000000 6.268692 6.478343 7.499688 7.804930 5.781358 8.671130 7.665679 8.807103 8.183830 9.611931 9.830966 3.425220 2.154420 3.883564 1.092524 2.472015 3.406835 4.974281 2.162242 0.000000 5.187122 4.794472 6.322475 5.624748 4.171547 6.971500 6.892501 6.663517 5.716087 7.928529 7.441574 3.420266 3.877882 2.151413 3.406656 4.971953 1.092676 2.459855 2.162455 4.312657 0.000000 6.542816 6.379948 7.801347 7.480535 5.597571 8.723161 8.191218 8.581314 7.636325 9.703691 9.476012 3.911027 3.406567 3.408787 2.162219 4.304800 2.162599 4.299156 1.092547 2.493995 2.494024 0.000000 1.816940 2.865715 2.754212 4.147135 3.044845 4.072930 2.846812 4.629327 5.018806 4.907321 5.721549 1.811913 2.741058 2.871995 4.061387 2.827936 4.148425 3.060960 4.624703 4.892620 5.021696 5.716641 0.000000 3.777081 4.824667 3.358580 5.378248 5.497872 4.115935 2.926150 5.073129 6.336844 4.321619 5.865594 4.558124 5.577512 4.654495 6.496171 5.892811 5.722200 4.213015 6.564759 7.377067 6.121437 7.485477 3.851242 0.000000 3.980210 4.836778 3.978784 5.517925 5.300538 4.784136 3.782233 5.491830 6.364241 5.187056 6.317906 4.032716 4.986317 3.902459 5.696342 5.469115 4.775280 3.544599 5.610994 6.586427 5.108148 6.455053 3.855698 1.260298 0.000000 4.541093 5.448281 4.833477 6.391419 5.685833 5.876460 4.553638 6.576705 7.212692 6.374558 7.498926 3.642388 4.208188 3.745340 4.799581 4.612843 4.397391 3.814245 4.889846 5.545491 4.907092 5.685638 3.789864 2.406398 1.498269 0.000000 5.137313 5.785273 5.721254 6.793364 5.776251 6.738534 5.631312 7.217085 7.465622 7.367889 8.138780 3.519846 3.842953 3.348151 4.029979 4.448042 3.558993 3.640379 3.903021 4.734312 3.995690 4.541485 4.302019 3.662567 2.528999 1.399493 0.000000 4.992269 6.114344 5.164243 7.136148 6.389560 6.342069 4.626382 7.235015 8.045571 6.747188 8.197685 4.122007 4.419799 4.638974 5.165103 4.489873 5.351445 4.854129 5.594904 5.733423 6.024937 6.414596 3.910951 2.845523 2.503162 1.403523 2.417963 0.000000 6.030464 6.696251 6.728057 7.832212 6.543500 7.859089 6.574683 8.353832 8.483037 8.519649 9.324079 3.905825 3.706782 3.983985 3.634155 4.157638 3.913612 4.572269 3.746299 4.045458 4.479395 4.225587 4.854725 4.819554 3.805195 2.422548 1.394338 2.787238 0.000000 5.218915 5.624836 5.867384 6.520537 5.554808 6.729958 5.956748 7.020899 7.073160 7.406128 7.875401 3.684799 4.167607 3.080261 4.169610 4.965883 3.081370 3.224564 3.671830 4.969227 3.246618 4.210637 4.681952 3.997307 2.754992 2.165778 1.090288 3.411432 2.150304 0.000000 5.902341 6.976855 6.256935 8.125641 7.084827 7.517437 5.734021 8.364160 8.991678 7.985011 9.370374 4.451105 4.297636 5.111635 4.858680 4.198801 5.588707 5.581839 5.482474 5.176139 6.351256 6.191135 4.507253 4.230597 3.786286 2.424445 2.790173 1.390682 2.414352 3.880242 0.000000 4.965494 6.219019 4.857844 7.144767 6.652746 5.999194 4.131937 7.050957 8.130151 6.255458 7.979235 4.679426 5.102611 5.287207 6.015737 5.051734 6.170900 5.368505 6.503602 6.601253 6.846881 7.382523 4.034840 2.528373 2.696769 2.161852 3.406964 1.092244 3.879480 4.314356 2.156530 0.000000 6.372014 7.242190 6.964202 8.443467 7.157441 8.206513 6.621256 8.873851 9.193693 8.795484 9.886673 4.354618 3.947069 4.829541 4.107162 4.024777 4.958145 5.464115 4.628472 4.304441 5.677389 5.164931 4.947808 5.049928 4.298006 2.800883 2.417144 2.415197 1.393562 3.399991 1.396773 3.406029 0.000000 6.708835 7.204159 7.530824 8.339603 6.909030 8.622642 7.480058 8.985850 8.882775 9.345174 9.939019 4.330930 3.957594 4.222904 3.482017 4.512135 3.778022 4.902066 3.384725 3.755327 4.227828 3.594369 5.566859 5.775944 4.680311 3.408660 2.153621 3.879250 1.092032 2.467384 3.406559 4.971486 2.160335 0.000000 6.507271 7.669989 6.771529 8.831581 7.809496 8.064860 6.126133 9.007650 9.740157 8.464423 10.020992 5.190659 4.914504 6.016266 5.543845 4.584638 6.537489 6.510442 6.332930 5.723395 7.356459 7.036654 5.023486 4.885119 4.654538 3.412220 3.882418 2.152560 3.405864 4.972472 1.092252 2.480125 2.162779 4.311516 0.000000 7.254633 8.096752 7.908370 9.348435 7.926301 9.185973 7.556094 9.839719 10.070961 9.794105 10.870530 5.041685 4.356839 5.584399 4.323885 4.295412 5.555508 6.329555 4.968453 4.241707 6.296630 5.357744 5.715125 6.119108 5.390331 3.893360 3.407236 3.405163 2.159203 4.299954 2.162025 4.308068 1.092479 2.491161 2.493404 0.000000 4.348853 4.804678 4.430819 5.245508 5.215801 4.904782 4.552803 5.285733 5.912348 5.354022 5.968376 4.493784 5.571616 3.876343 6.066521 6.270488 4.558930 3.248311 5.632626 7.038053 4.567901 6.362020 4.650123 2.363917 1.502653 2.616686 3.021306 3.880601 4.415162 2.660367 5.039603 4.188158 5.258153 5.042407 5.998902 6.325643 0.000000 5.698875 6.044972 5.828297 6.441035 6.339234 6.236985 5.932109 6.524961 6.987148 6.637112 7.116418 5.461584 6.373367 4.685329 6.615859 7.136735 5.010320 4.166202 6.005141 7.517781 4.806348 6.539060 5.885970 3.489494 2.527723 3.214141 3.225558 4.508741 4.510911 2.643704 5.500318 4.953859 5.503753 4.955844 6.500187 6.506426 1.400430 0.000000 3.766532 3.914136 3.834956 4.085458 4.410853 4.008899 4.256259 4.123855 4.669630 4.539293 4.721433 4.522061 5.793271 3.759158 6.350779 6.543399 4.572187 2.829616 5.835205 7.403339 4.480536 6.602378 4.582802 2.946068 2.504589 3.716619 4.081842 4.914725 5.448290 3.597987 6.093444 5.118702 6.319548 6.001917 7.025272 7.373791 1.400184 2.421865 0.000000 6.416182 6.487756 6.577668 6.673112 6.726704 6.758838 6.849867 6.797711 7.030964 7.164307 7.231673 6.285872 7.243037 5.274132 7.348687 8.109200 5.419189 4.635627 6.518897 8.274944 4.939687 6.923042 6.844344 4.668318 3.803525 4.546104 4.368821 5.877893 5.587784 3.558777 6.830408 6.329853 6.709890 5.840563 7.853315 7.666696 2.419118 1.393460 2.790382 0.000000 6.362985 6.850763 6.488357 7.364744 7.112918 7.027894 6.442572 7.441490 7.962146 7.387326 8.080443 5.831783 6.562716 5.197649 6.741717 7.254722 5.421650 4.866209 6.218496 7.540795 5.300118 6.690624 6.283686 3.743350 2.742574 3.031985 2.974590 4.187767 4.092722 2.593699 5.043405 4.697884 5.006370 4.545723 6.013721 5.959455 2.164192 1.092442 3.412755 2.158695 0.000000 4.786492 4.571569 4.905399 4.448001 4.952601 4.788870 5.468965 4.551425 4.739870 5.289715 4.902790 5.487021 6.734671 4.468302 7.105725 7.589292 5.011264 3.482254 6.356486 8.165468 4.616825 6.975719 5.762887 4.281454 3.789644 4.912788 5.030228 6.193904 6.363595 4.310191 7.314175 6.460426 7.389708 6.744681 8.291286 8.410661 2.420784 2.793024 1.394006 2.415969 3.885457 0.000000 2.803368 3.014204 2.786309 3.170161 3.688062 2.954426 3.326855 3.135859 3.905751 3.581762 3.849024 4.147633 5.510825 3.605368 6.259740 6.167146 4.670607 2.638497 5.912289 7.324974 4.755109 6.789986 3.886244 2.786422 2.698529 3.915941 4.462647 4.927391 5.768270 4.155301 6.130596 4.996797 6.490546 6.400152 6.978981 7.537955 2.159783 3.409866 1.091678 3.882052 4.312577 2.160804 0.000000 6.033306 5.854717 6.192405 5.804709 6.116779 6.143214 6.657386 5.942278 6.022112 6.583731 6.247513 6.296016 7.403211 5.177436 7.571423 8.311046 5.416587 4.343273 6.680155 8.573687 4.844634 7.129082 6.792405 4.990291 4.297855 5.251452 5.150541 6.601690 6.424893 4.294858 7.634235 6.978021 7.561074 6.674357 8.656299 8.541808 2.795448 2.418456 2.416452 1.396136 3.408453 1.394739 3.407382 0.000000 7.482457 7.539437 7.660396 7.726193 7.722370 7.842361 7.900718 7.866672 8.032885 8.219868 8.263260 7.159694 8.009952 6.120799 7.979374 8.890264 6.081712 5.572011 7.079683 8.840219 5.513909 7.345649 7.824743 5.580582 4.680257 5.252777 4.929093 6.546211 6.008042 4.101392 7.391045 7.050861 7.160764 6.135890 8.410468 8.048237 3.407615 2.154506 3.882734 1.092373 2.481291 3.407018 4.974402 2.161718 0.000000 4.833059 4.356282 4.937412 3.936884 4.753956 4.569954 5.659410 4.045789 4.045526 5.088400 4.223628 5.865808 7.168828 4.836880 7.570455 8.023471 5.415773 3.780614 6.805158 8.650623 4.984234 7.428406 6.068828 4.994627 4.657796 5.808984 5.945283 7.043799 7.251535 5.228393 8.171804 7.256336 8.265294 7.608653 9.126195 9.275821 3.408173 3.885381 2.154048 3.408537 4.977815 1.092368 2.483491 2.162502 4.312840 0.000000 6.890638 6.549295 7.065386 6.353035 6.755390 6.881617 7.602954 6.515953 6.405138 7.305094 6.681170 7.173340 8.264371 5.968776 8.339032 9.214496 6.073470 5.132155 7.338718 9.330587 5.356514 7.684384 7.742746 6.058908 5.390331 6.317786 6.127779 7.678910 7.348676 5.206626 8.680855 8.069317 8.539221 7.497946 9.714779 9.488992 3.887923 3.407662 3.406796 2.160516 4.309110 2.160198 4.310295 1.092484 2.490472 2.493687 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2232906 0.1758933 0.1441091</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=   506   506   506   506   506 MxSgAt=    47 MxSgA2=    47.</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">-1359.57754749930</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1359.57754750</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">2.0391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.347188199745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.097924773882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.926753078969e+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=  8589403131 LenY=  8589143541</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">2.0391</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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">14147 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=     141 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  0 Test12= 7.41D-14 1.00D-09 XBig12= 3.42D+02 3.55D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   141 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  1 Test12= 7.41D-14 1.00D-09 XBig12= 3.08D+01 9.32D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  2 Test12= 7.41D-14 1.00D-09 XBig12= 8.54D-01 1.95D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  3 Test12= 7.41D-14 1.00D-09 XBig12= 1.71D-02 1.19D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  4 Test12= 7.41D-14 1.00D-09 XBig12= 2.52D-04 1.77D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  5 Test12= 7.41D-14 1.00D-09 XBig12= 3.03D-06 1.91D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  6 Test12= 7.41D-14 1.00D-09 XBig12= 2.88D-08 1.25D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">92 vectors produced by pass  7 Test12= 7.41D-14 1.00D-09 XBig12= 2.31D-10 8.26D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  8 Test12= 7.41D-14 1.00D-09 XBig12= 1.92D-12 8.57D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 7.41D-14 1.00D-09 XBig12= 1.79D-14 8.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1107 with   144 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      396.08 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">326.017 106.053 448.613 32.624 -25.757 413.599</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.146 67.829 355.401 26.167 -16.319 362.546</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="47">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="47">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-0.03316 0.02313 0.02734 -0.01236 -0.00135 -0.01144 -0.00121 0.01639 0.00071 0.00065 -0.00132 -0.03726 0.02587 0.02329 -0.01604 -0.00166 -0.01636 -0.00169 0.02076 0.00080 0.00085 -0.00166 0.14847 0.26940 -0.07954 0.09984 -0.00064 -0.00225 0.00781 0.00070 0.00304 0.00045 -0.00330 -0.00003 -0.00001 0.00031 0.10609 0.00001 -0.00648 0.00407 0.00042 0.00034 0.00007 -0.00018 0.00017 0.00006 0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-18.63680 13.00015 15.37007 -6.95000 -3.02524 -6.43027 -2.70388 9.21509 1.58633 1.45010 -2.94976 -20.94585 14.54126 13.09047 -9.01818 -3.70031 -9.19327 -3.78639 11.66655 1.77831 1.89170 -3.71774 134.44382 43.52236 -44.70940 56.12194 -0.35700 -1.26698 4.38840 1.55545 1.70758 0.99531 -1.85573 -0.07528 -0.02200 0.69734 59.63414 0.00486 -3.64163 2.28871 0.93334 0.18917 0.14666 -0.10043 0.37066 0.13233 0.01199</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-6.65007 4.63878 5.48442 -2.47993 -1.07948 -2.29448 -0.96481 3.28817 0.56604 0.51743 -1.05255 -7.47400 5.18868 4.67101 -3.21791 -1.32036 -3.28039 -1.35108 4.16292 0.63454 0.67501 -1.32658 47.97290 15.52986 -15.95343 20.02570 -0.12738 -0.45209 1.56589 0.55502 0.60931 0.35515 -0.66217 -0.02686 -0.00785 0.24883 21.27895 0.00173 -1.29943 0.81667 0.33304 0.06750 0.05233 -0.03584 0.13226 0.04722 0.00428</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="47">-6.21657 4.33638 5.12690 -2.31827 -1.00911 -2.14491 -0.90192 3.07382 0.52914 0.48370 -0.98393 -6.98678 4.85044 4.36651 -3.00814 -1.23429 -3.06655 -1.26300 3.89154 0.59318 0.63100 -1.24010 44.84563 14.51750 -14.91345 18.72026 -0.11908 -0.42262 1.46381 0.51884 0.56959 0.33200 -0.61901 -0.02511 -0.00734 0.23261 19.89181 0.00162 -1.21472 0.76343 0.31133 0.06310 0.04892 -0.03350 0.12364 0.04414 0.00400</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="47">-0.036848 0.037632 0.079663 -0.029882 -0.003142 -0.027359 0.005278 0.062339 -0.000758 0.002023 0.001514 -0.051586 0.091060 0.059711 -0.037970 -0.004267 -0.037715 -0.004722 0.072964 -0.001037 -0.001656 0.001493 1.174183 -0.831031 -0.073913 0.008675 -0.023304 -0.016213 0.012422 0.000436 0.011281 -0.006088 -0.017317 0.001062 -0.000111 0.000268 -0.058859 0.008634 -0.003392 -0.003798 0.004470 -0.003232 -0.002049 -0.000810 0.000602 -0.001376 -0.000733</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="47">0.018072 -0.030129 -0.043530 0.017645 -0.000974 0.015868 -0.005385 -0.029475 0.001993 0.000086 0.003865 0.032733 -0.054422 -0.055761 0.022994 0.002925 0.024752 0.004548 -0.049423 -0.000993 0.001132 -0.003903 -0.148291 0.858629 0.015407 0.054630 0.011230 0.007834 -0.001179 -0.000645 -0.002806 0.007114 0.008255 -0.000489 0.000538 -0.000462 -0.038115 -0.000400 -0.007259 0.003591 -0.003528 -0.001847 -0.004800 -0.000849 -0.000908 -0.000433 -0.000241</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="47">0.018776 -0.007502 -0.036133 0.012237 0.004116 0.011491 0.000107 -0.032864 -0.001235 -0.002109 -0.005379 0.018852 -0.036638 -0.003951 0.014975 0.001342 0.012964 0.000174 -0.023542 0.002030 0.000524 0.002410 -1.025892 -0.027598 0.058505 -0.063305 0.012074 0.008379 -0.011243 0.000209 -0.008475 -0.001026 0.009062 -0.000572 -0.000426 0.000194 0.096974 -0.008234 0.010651 0.000206 -0.000943 0.005078 0.006849 0.001659 0.000306 0.001809 0.000974</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="47">0.022488 -0.038317 -0.017979 0.021168 -0.000245 0.024202 0.000444 -0.039031 0.001636 0.003800 0.004238 0.017844 -0.025856 -0.021860 0.019305 0.000946 0.018536 0.000171 -0.036942 0.000577 0.001820 0.002633 -1.488250 0.191560 0.082491 0.046338 0.017529 0.023286 -0.004973 0.001769 -0.004027 0.008768 0.014081 0.001457 0.001569 0.001260 -0.008440 -0.012909 0.003355 -0.002498 -0.001367 -0.000251 -0.000335 -0.000562 -0.000733 0.000279 -0.000350</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="47">-0.034982 0.054271 0.044895 -0.022979 -0.001682 -0.023069 0.002514 0.040960 -0.001137 -0.001419 -0.000537 0.042811 -0.059731 -0.078295 0.035507 0.000252 0.034151 -0.002340 -0.065618 0.002581 0.001307 0.003392 -0.563059 -0.341107 0.088187 -0.004936 0.009340 0.007472 -0.002084 0.003922 -0.005706 -0.008685 0.005256 0.001084 -0.001935 0.000050 0.025994 0.004484 0.000734 0.002616 0.003735 -0.000463 -0.007903 0.001121 0.001908 -0.000649 0.000466</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="47">0.012152 -0.028911 -0.007591 0.006658 0.003227 0.005357 0.001846 -0.018568 -0.000116 -0.001542 -0.004525 -0.010184 0.014090 0.016056 -0.006546 -0.003930 -0.004951 -0.000936 0.023254 0.001368 0.002906 0.007579 0.389552 -1.392126 0.008035 0.001656 0.007606 -0.002490 0.003318 0.003857 -0.000430 -0.011604 -0.001752 0.002238 -0.002466 0.000057 -0.040509 -0.010350 -0.002334 -0.002845 -0.000313 -0.000928 -0.004614 -0.003063 -0.000778 -0.002054 -0.001240</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">0.8563 -0.3043 0.4172 0.323 0.946 0.0269 -0.4029 0.1117 0.9084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0619 0.0261 0.0358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.304 3.502 4.802</vector3>
                     <vector3 dictRef="g:coupling.g">-2.963 1.25 1.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.77 1.168 1.602</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">0.0633 0.8605 0.5054 -0.6341 -0.3564 0.6862 0.7707 -0.3639 0.5231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0499 -0.0426 0.0926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.7 -5.721 12.421</vector3>
                     <vector3 dictRef="g:coupling.g">-2.391 -2.042 4.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.235 -1.908 4.143</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">-0.2859 0.2314 0.9299 0.2015 0.9632 -0.1777 0.9368 -0.1366 0.322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0518 -0.0459 0.0977</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.954 -6.158 13.112</vector3>
                     <vector3 dictRef="g:coupling.g">-2.481 -2.197 4.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.32 -2.054 4.374</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">0.8713 -0.3212 0.3711 -0.1971 0.4635 0.8639 0.4495 0.8258 -0.3405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0475 0.0211 0.0264</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.37 2.825 3.545</vector3>
                     <vector3 dictRef="g:coupling.g">-2.273 1.008 1.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.125 0.942 1.183</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">0.8979 -0.3025 0.3199 0.4037 0.8556 -0.3239 -0.1757 0.42 0.8904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0023 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.952 -1.233 3.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.697 -0.44 1.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.651 -0.411 1.062</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">0.8575 -0.3591 0.3685 -0.1218 0.554 0.8235 0.4999 0.751 -0.4313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0474 0.0185 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.362 2.484 3.878</vector3>
                     <vector3 dictRef="g:coupling.g">-2.27 0.886 1.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.122 0.828 1.294</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">0.0301 0.9527 -0.3025 -0.4036 0.2884 0.8683 0.9144 0.096 0.3932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -4.0E-4 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.179 -0.239 3.418</vector3>
                     <vector3 dictRef="g:coupling.g">-1.134 -0.085 1.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.06 -0.08 1.14</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">-0.1341 0.5067 0.8516 0.4537 0.7954 -0.4018 0.881 -0.3325 0.3365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0504 -0.0424 0.0927</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.758 -5.684 12.442</vector3>
                     <vector3 dictRef="g:coupling.g">-2.411 -2.028 4.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.254 -1.896 4.15</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">0.7055 -0.2453 0.6649 -0.5494 0.4034 0.7318 0.4478 0.8815 -0.1498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.28 -0.238 1.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.457 -0.085 0.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.427 -0.079 0.506</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">-0.3754 0.7239 0.5788 0.537 -0.3391 0.7724 0.7555 0.6008 -0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0024 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.663 -1.29 2.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.593 -0.46 1.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.555 -0.43 0.985</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">-0.1436 0.4154 0.8982 0.8385 -0.4311 0.3334 0.5257 0.801 -0.2863</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -9.0E-4 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.941 -0.469 4.409</vector3>
                     <vector3 dictRef="g:coupling.g">-1.406 -0.167 1.573</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.314 -0.156 1.471</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">0.8874 -0.1857 -0.4219 0.3383 0.884 0.3225 0.3131 -0.429 0.8473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0757 0.0358 0.0398</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.155 4.81 5.344</vector3>
                     <vector3 dictRef="g:coupling.g">-3.623 1.716 1.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.387 1.605 1.783</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">0.1757 -0.6529 0.7368 0.3606 0.7391 0.569 0.916 -0.1657 -0.3653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0634 -0.0562 0.1196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.503 -7.54 16.043</vector3>
                     <vector3 dictRef="g:coupling.g">-3.034 -2.691 5.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.836 -2.515 5.351</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">-0.0358 0.947 -0.3193 0.5726 0.2813 0.77 0.819 -0.1553 -0.5524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0603 -0.0563 0.1167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.098 -7.556 15.654</vector3>
                     <vector3 dictRef="g:coupling.g">-2.89 -2.696 5.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.701 -2.521 5.222</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">0.8719 -0.2348 -0.4296 0.0122 0.8876 -0.4604 0.4895 0.3962 0.7768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0607 0.0267 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.141 3.577 4.564</vector3>
                     <vector3 dictRef="g:coupling.g">-2.905 1.276 1.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.715 1.193 1.522</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">0.9569 -0.2208 -0.1887 0.2851 0.5908 0.7548 0.0551 0.776 -0.6283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0016 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.42 -0.874 3.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.863 -0.312 1.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.807 -0.292 1.099</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">0.8759 -0.219 -0.43 -0.1381 0.7402 -0.6581 0.4624 0.6358 0.6181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0591 0.0257 0.0334</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.933 3.448 4.485</vector3>
                     <vector3 dictRef="g:coupling.g">-2.831 1.23 1.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.646 1.15 1.496</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">0.927 0.0188 0.3745 -0.3674 0.2457 0.897 0.0752 0.9692 -0.2347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 9.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.022 0.467 2.555</vector3>
                     <vector3 dictRef="g:coupling.g">-1.078 0.167 0.912</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.008 0.156 0.852</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">-0.0472 0.8253 -0.5627 0.5067 0.5052 0.6985 0.8608 -0.2521 -0.4421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0632 -0.0543 0.1175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.476 -7.29 15.765</vector3>
                     <vector3 dictRef="g:coupling.g">-3.024 -2.601 5.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.827 -2.432 5.259</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">0.8412 0.1472 -0.5202 -0.2723 0.9467 -0.1723 0.4671 0.2866 0.8365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.351 -0.751 2.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.482 -0.268 0.75</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.451 -0.251 0.701</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">0.8469 -0.5163 0.1271 -0.4103 -0.4825 0.7739 0.3382 0.7076 0.6205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -1.057 2.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.377 0.866</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.353 0.81</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">-0.0331 0.8363 -0.5473 0.8858 -0.229 -0.4036 0.4628 0.4981 0.7332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -7.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.784 -0.391 5.176</vector3>
                     <vector3 dictRef="g:coupling.g">-1.707 -0.14 1.847</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -0.131 1.726</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">-0.011 -0.3689 0.9294 0.5716 0.7603 0.3086 0.8204 -0.5347 -0.2026</matrix>
                     <vector3 dictRef="g:coupling.au">-1.1739 -1.1092 2.283</vector3>
                     <vector3 dictRef="g:coupling.mhz">-253.774 -239.782 493.556</vector3>
                     <vector3 dictRef="g:coupling.g">-90.553 -85.56 176.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-84.65 -79.983 164.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5143 0.456 0.7264 0.8479 -0.3973 -0.3509 0.1286 0.7964 -0.591</matrix>
                     <vector3 dictRef="g:coupling.au">-1.143 -0.7796 1.9226</vector3>
                     <vector3 dictRef="g:coupling.mhz">-44.083 -30.069 74.151</vector3>
                     <vector3 dictRef="g:coupling.g">-15.73 -10.729 26.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.704 -10.03 24.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8464 -0.407 -0.3434 0.1487 0.7998 -0.5815 0.5113 0.4412 0.7375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1494 0.0249 0.1245</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.042 3.342 16.7</vector3>
                     <vector3 dictRef="g:coupling.g">-7.152 1.192 5.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.685 1.115 5.571</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">0.1018 -0.0537 0.9934 0.8435 -0.5248 -0.1148 0.5275 0.8495 -0.0082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0639 -0.0195 0.0834</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.575 -2.615 11.189</vector3>
                     <vector3 dictRef="g:coupling.g">-3.06 -0.933 3.993</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.86 -0.872 3.732</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">0.9246 -0.3557 -0.1364 -0.1178 -0.6074 0.7856 0.3622 0.7103 0.6035</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0314 0.0048 0.0266</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.217 0.643 3.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.505 0.229 1.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.407 0.215 1.192</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">0.842 -0.5057 -0.1876 0.0877 -0.2149 0.9727 0.5322 0.8355 0.1366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0319 0.0096 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.276 1.289 2.987</vector3>
                     <vector3 dictRef="g:coupling.g">-1.526 0.46 1.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.426 0.43 0.996</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">0.0254 -0.2765 0.9607 0.3446 0.9045 0.2512 0.9384 -0.3246 -0.1183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0022 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.644 -0.289 1.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.587 -0.103 0.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.548 -0.096 0.645</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3834 -0.5472 0.744 0.7278 -0.675 -0.1214 0.5686 0.4949 0.6571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0019 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.481 -0.992 3.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.885 -0.354 1.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.827 -0.331 1.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2858 0.2069 0.9357 0.1606 0.9523 -0.2596 0.9447 -0.2245 -0.239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0034 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.384 -0.452 1.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.161 0.655</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.151 0.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.803 -0.0063 0.596 -0.4296 0.6871 0.586 0.4132 0.7266 -0.549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0083 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.725 -4.41 11.134</vector3>
                     <vector3 dictRef="g:coupling.g">-2.4 -1.573 3.973</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.243 -1.471 3.714</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9031 -0.3974 -0.1624 0.1022 -0.1684 0.9804 0.417 0.9021 0.1114</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 0.0099 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.282 1.33 1.952</vector3>
                     <vector3 dictRef="g:coupling.g">-1.171 0.475 0.697</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.095 0.444 0.651</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0786 0.7205 -0.689 0.7623 -0.402 -0.5073 0.6424 0.5651 0.5176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -4.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.488 -0.228 1.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.531 -0.081 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.076 0.572</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">0.3345 0.4696 0.8171 0.7915 -0.6106 0.0269 0.5115 0.6377 -0.5759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.406 -0.74 2.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.502 -0.264 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.247 0.716</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">-0.6005 0.7996 -0.0095 -0.0632 -0.0355 0.9974 0.7972 0.5995 0.0719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 0.101 0.651</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 0.036 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 0.034 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.984 0.1231 -0.1285 -0.0831 0.9565 0.2798 0.1573 -0.2646 0.9514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0633 -0.0492 0.1125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.495 -6.606 15.102</vector3>
                     <vector3 dictRef="g:coupling.g">-3.031 -2.357 5.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.834 -2.204 5.037</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">0.2058 0.6494 0.732 0.6466 0.4713 -0.5999 0.7346 -0.5967 0.3229</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0049 0.0211</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.168 -0.662 2.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.774 -0.236 1.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.723 -0.221 0.944</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">-0.4901 0.8637 0.118 0.8714 0.4888 0.0414 0.0219 -0.1231 0.9922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0015 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.272 -0.198 1.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.454 -0.071 0.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 -0.066 0.49</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">0.9189 0.1415 -0.3681 0.223 0.5834 0.781 -0.3253 0.7998 -0.5045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0012 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.702 -0.157 0.859</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.056 0.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.052 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.26 0.9366 -0.2349 -0.3864 0.3239 0.8636 0.8849 -0.1337 0.4461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.043 -1.457 3.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.729 -0.52 1.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.681 -0.486 1.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9737 0.2142 0.0774 -0.2221 0.9683 0.1141 -0.0505 -0.1283 0.9905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0019 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.255 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.091 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.085 0.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6089 0.6224 0.4918 -0.6423 0.7507 -0.1548 -0.4656 -0.2216 0.8568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0036 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.682 -1.901 6.582</vector3>
                     <vector3 dictRef="g:coupling.g">-1.671 -0.678 2.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.562 -0.634 2.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0841 0.8185 0.5683 0.9649 0.2093 -0.1587 0.2488 -0.535 0.8074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0011 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.15 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.053 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.05 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6022 0.2572 0.7558 0.3836 0.9235 -0.0086 0.7001 -0.2847 0.6548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.789 -0.643 1.432</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.229 0.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.214 0.478</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">0.3953 0.7584 0.5183 0.9056 -0.4161 -0.082 -0.1535 -0.5018 0.8513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.902 -0.771 1.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.275 0.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.257 0.558</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>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28239.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Apr  1 00:07:32 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                     </list>
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                     </list>
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                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.824</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.691</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.617</scalar>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</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">1.977</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.223</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</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">1.957</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.498</scalar>
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               <property dictRef="cc:forces">
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.468E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.482E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3771482</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4005476</scalar>
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