<?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-C-3PO</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STEFANO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">int2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">45</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">nosymm</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/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloromethane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=(mix,always)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.51387"
                        y3="1.19687"
                        z3="0.63495"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.01611"
                        y3="2.61777"
                        z3="0.56988"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.92975"
                        y3="3.06959"
                        z3="1.52755"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.07001"
                        y3="0.8023"
                        z3="-0.30267"/>
                  <atom elementType="H"
                        id="a5"
                        x3="2.18519"
                        y3="0.41255"
                        z3="1.03873"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.14923"
                        y3="3.73983"
                        z3="1.11094"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.2231"
                        y3="3.48288"
                        z3="2.51391"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.50713"
                        y3="1.6491"
                        z3="1.63397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85271"
                        y3="3.17026"
                        z3="-0.37964"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.47676"
                        y3="2.49702"
                        z3="-1.25215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0156"
                        y3="4.68266"
                        z3="-0.42073"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67475"
                        y3="5.55447"
                        z3="0.62506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55486"
                        y3="5.24072"
                        z3="-1.58891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85045"
                        y3="6.93346"
                        z3="0.49776"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.2871"
                        y3="5.15882"
                        z3="1.5653"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.72683"
                        y3="6.61675"
                        z3="-1.72396"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.83823"
                        y3="4.54638"
                        z3="-2.38314"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.37195"
                        y3="7.47302"
                        z3="-0.67909"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.58259"
                        y3="7.59146"
                        z3="1.32899"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14308"
                        y3="7.02659"
                        z3="-2.64862"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.50752"
                        y3="8.55315"
                        z3="-0.77836"/>
                  <atom elementType="P"
                        id="a22"
                        x3="-1.08322"
                        y3="1.16089"
                        z3="1.62524"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.95553"
                        y3="1.43223"
                        z3="0.4289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.95761"
                        y3="-0.6256"
                        z3="1.95054"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.00414"
                        y3="-1.16571"
                        z3="2.82332"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.8605"
                        y3="-1.47435"
                        z3="1.30126"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.03656"
                        y3="-2.54047"
                        z3="3.04897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.71503"
                        y3="-0.50878"
                        z3="3.31821"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.81887"
                        y3="-2.84968"
                        z3="1.52926"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.59003"
                        y3="-1.04431"
                        z3="0.61093"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.87179"
                        y3="-3.3825"
                        z3="2.40409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7840"
                        y3="-2.95812"
                        z3="3.72761"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.52568"
                        y3="-3.50809"
                        z3="1.01866"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.83722"
                        y3="-4.4602"
                        z3="2.58169"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.75688"
                        y3="1.96265"
                        z3="3.11466"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.0344"
                        y3="2.05261"
                        z3="4.31149"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.04641"
                        y3="2.49964"
                        z3="3.04257"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.60287"
                        y3="2.66697"
                        z3="5.42581"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.02065"
                        y3="1.6489"
                        z3="4.36754"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.61385"
                        y3="3.11392"
                        z3="4.1590"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.59489"
                        y3="2.43543"
                        z3="2.09981"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-2.89318"
                        y3="3.1961"
                        z3="5.35054"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.03536"
                        y3="2.73751"
                        z3="6.35671"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.62106"
                        y3="3.53282"
                        z3="4.09699"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.33674"
                        y3="3.67838"
                        z3="6.22509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C22H19NO2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.2146609999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5139,1.1969,.635;2.0161,2.6178,.5699;.9297,3.0696,1.5275;1.07,.8023,-.3027;2.1852,.4125,1.0387;.1492,3.7398,1.1109;1.2231,3.4829,2.5139;.5071,1.6491,1.634;2.8527,3.1703,-.3796;3.4768,2.497,-1.2522;3.0156,4.6827,-.4207;2.6747,5.5545,.6251;3.5549,5.2407,-1.5889;2.8504,6.9335,.4978;2.2871,5.1588,1.5653;3.7268,6.6167,-1.724;3.8382,4.5464,-2.3831;3.372,7.473,-.6791;2.5826,7.5915,1.329;4.1431,7.0266,-2.6486;3.5075,8.5532,-.7784;-1.0832,1.1609,1.6252;-1.9555,1.4322,.4289;-.9576,-.6256,1.9505;-.0041,-1.1657,2.8233;-1.8605,-1.4744,1.3013;.0366,-2.5405,3.049;.715,-.5088,3.3182;-1.8189,-2.8497,1.5293;-2.59,-1.0443,.6109;-.8718,-3.3825,2.4041;.784,-2.9581,3.7276;-2.5257,-3.5081,1.0187;-.8372,-4.4602,2.5817;-1.7569,1.9627,3.1147;-1.0344,2.0526,4.3115;-3.0464,2.4996,3.0426;-1.6029,2.667,5.4258;-.0207,1.6489,4.3675;-3.6138,3.1139,4.159;-3.5949,2.4354,2.0998;-2.8932,3.1961,5.3505;-1.0354,2.7375,6.3567;-4.6211,3.5328,4.097;-3.3367,3.6784,6.2251;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-121552.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=int2_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 nosymm opt freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane)</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">4/13=-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">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">4/13=-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">int2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 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="45">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 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="45">0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 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="45">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.5085 1.1099 1.1085 1.4886 1.5171 1.3808 1.11 1.1089 1.4858 1.6636 1.2665 1.5217 1.4035 1.4025 1.396 1.0913 1.3933 1.0923 1.3957 1.0935 1.3967 1.0937 1.0931 1.5053 1.8202 1.8207 1.4009 1.399 1.3938 1.0926 1.3947 1.0926 1.3964 1.0925 1.3951 1.0926 1.0928 1.4009 1.3987 1.3937 1.0926 1.3949 1.0926 1.3966 1.0925 1.395 1.0926 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.5681 118.7206 88.1641 107.3596 113.8584 112.3361 90.8529 127.4646 138.4845 116.5169 118.885 87.9464 107.1468 113.8383 111.5818 92.8662 123.6295 123.51 124.0263 118.7564 117.1929 124.8368 117.3314 117.8304 121.0035 120.2023 118.7792 121.4116 116.9008 121.6866 120.3845 119.623 119.9915 120.1047 119.9336 119.9615 119.2554 120.3244 120.4187 120.3485 102.7748 102.7197 111.036 110.877 108.1517 122.4598 117.9028 119.6364 120.068 119.8934 120.0349 120.2068 119.0379 120.7539 120.0671 119.8419 120.0903 119.9603 119.9022 120.1369 120.0594 119.9364 120.0036 122.4351 117.905 119.6597 120.0688 119.9077 120.0209 120.1889 118.9941 120.8157 120.0508 119.8582 120.0904 119.9629 119.8952 120.1416 120.0674 119.9389 119.9933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">112.5825 -50.14 -117.6766 79.6009 -3.0935 -165.816 3.1622 137.3639 -114.0944 20.1073 123.6008 -102.1975 -112.6264 116.7143 3.0998 46.5398 -84.1195 162.266 -10.2521 167.8968 -163.6345 14.5145 -3.1446 -137.4277 115.0568 -19.2264 -123.5172 102.1997 -59.3302 64.6744 176.9249 61.4964 -174.499 -62.2485 17.6234 -162.8199 -164.1013 15.4554 -179.5873 1.8391 0.858 -177.7155 179.2546 -1.096 -1.1569 178.4925 -0.0227 -179.6534 178.5707 -1.06 0.6168 -179.5596 -179.0158 0.8078 -0.5427 179.8948 179.0867 -0.4759 0.2506 179.8128 -179.5729 -0.0107 36.739 -143.6282 166.7005 -13.6667 -71.4365 108.1964 -39.5908 140.5749 -169.4166 10.749 68.6226 -111.2118 179.1818 -1.5139 -0.4449 178.8594 -179.1443 1.2859 0.4992 -179.0706 0.0895 179.7812 -179.2138 0.4779 -0.1975 -179.9321 179.3648 -0.3698 0.2147 179.9296 -179.4762 0.2387 -0.1609 -179.8756 179.5731 -0.1416 -179.4285 1.1566 0.403 -179.0119 179.4216 -0.9817 -0.4175 179.1791 -0.108 -179.8434 179.3063 -0.4291 0.1365 179.9282 -179.4527 0.339 -0.1752 -179.9348 179.5596 -0.2 0.1611 179.9206 -179.6302 0.1293</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">45</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 44 out of a maximum of 261</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="129">0.00155 0.00231 0.00392 0.00471 0.00653 0.01136 0.01571 0.01597 0.01625 0.01683 0.01828 0.01981 0.02097 0.02116 0.02126 0.02129 0.02135 0.02136 0.02138 0.02139 0.02144 0.02144 0.02145 0.02149 0.02150 0.02153 0.02155 0.02156 0.02157 0.02160 0.02170 0.02209 0.02269 0.02416 0.02617 0.03488 0.04925 0.06063 0.06265 0.06776 0.07263 0.07702 0.07909 0.08064 0.08442 0.09024 0.09842 0.11854 0.12674 0.14609 0.15688 0.15942 0.15967 0.15994 0.15999 0.16000 0.16001 0.16001 0.16003 0.16007 0.16010 0.16017 0.16049 0.16240 0.16583 0.19501 0.21578 0.21925 0.21997 0.22002 0.22024 0.22025 0.22077 0.22255 0.23513 0.23562 0.24016 0.24279 0.24666 0.24766 0.25028 0.25973 0.27372 0.29250 0.31847 0.32572 0.32582 0.32747 0.32781 0.33434 0.33986 0.34260 0.34394 0.34442 0.34476 0.34493 0.34494 0.34513 0.34513 0.34519 0.34521 0.34523 0.34527 0.34652 0.34924 0.35037 0.37007 0.39557 0.41144 0.41899 0.41935 0.42013 0.42063 0.42318 0.44155 0.45615 0.45768 0.45965 0.46011 0.46053 0.46225 0.46376 0.46384 0.46615 0.46698 0.49456 0.51026 0.63319 0.76106</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.96284121e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">114.0115 116.0523 88.1959 108.469 114.6 114.6035 90.9841 128.853 139.5547 114.2061 116.3135 88.1034 108.461 114.1748 114.6522 92.1442 123.3575 122.9581 118.3947 121.0069 120.5767 123.1327 117.7793 119.0827 120.3233 120.8357 118.8249 120.5634 118.6458 120.7907 120.1618 119.6751 120.1627 119.9999 119.9078 120.0922 119.8641 120.0402 120.0953 118.5452 102.2164 102.0142 111.9657 111.7924 109.4009 122.4885 117.6931 119.8177 119.9553 120.0937 119.9488 120.0617 119.2603 120.6772 120.055 119.8394 120.1054 119.976 119.8732 120.1505 120.133 119.8925 119.9742 122.4173 117.7487 119.8338 119.957 120.0833 119.9585 120.0521 119.2213 120.726 120.0438 119.85 120.1061 119.976 119.8723 120.1516 120.1365 119.9014 119.9619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">110.5382 -77.0636 -122.3194 50.0788 -5.6877 166.7105 5.7646 138.33 -109.9151 22.6503 123.7251 -103.7095 -110.0441 122.3931 5.7004 79.0934 -48.4694 -165.162 2.4449 -175.8717 170.6804 -7.6363 -5.743 -138.5912 110.0307 -22.8175 -123.9596 103.1922 -58.7073 64.897 178.0731 59.9922 -176.4036 -63.2274 -17.538 163.3079 164.182 -14.9721 -179.5186 -0.9971 -0.3751 178.1465 179.9522 -0.1137 0.7628 -179.3031 -0.2342 179.5572 -178.7852 1.0062 -0.5397 179.5738 179.5276 -0.3588 0.4637 -179.766 -179.3267 0.4436 -0.0782 -179.8484 179.808 0.0379 39.1625 -141.1581 167.0793 -13.2413 -68.4181 111.2613 -42.2594 137.8779 -169.9388 10.1985 65.4576 -114.4051 179.321 -1.2191 -0.3518 179.1081 -179.2778 1.0503 0.4105 -179.2614 0.0528 179.8509 -179.4079 0.3902 -0.1697 -179.9902 179.4975 -0.3229 0.1893 179.9817 -179.6083 0.1841 -0.1308 -179.923 179.6891 -0.1031 -179.5891 0.8022 0.2708 -179.3379 179.5651 -0.7254 -0.3012 179.4083 -0.0556 -179.9092 179.5536 -0.3001 0.1163 179.9973 -179.5888 0.2923 -0.1302 -179.9733 179.723 -0.1201 0.0999 179.9429 -179.7808</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0337501900</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="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.51387"
                                 y3="1.19687"
                                 z3="0.63495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.01611"
                                 y3="2.61777"
                                 z3="0.56988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.92975"
                                 y3="3.06959"
                                 z3="1.52755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.07001"
                                 y3="0.8023"
                                 z3="-0.30267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.18519"
                                 y3="0.41255"
                                 z3="1.03873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.14923"
                                 y3="3.73983"
                                 z3="1.11094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.2231"
                                 y3="3.48288"
                                 z3="2.51391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.50713"
                                 y3="1.6491"
                                 z3="1.63397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.85271"
                                 y3="3.17026"
                                 z3="-0.37964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.47676"
                                 y3="2.49702"
                                 z3="-1.25215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.0156"
                                 y3="4.68266"
                                 z3="-0.42073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.67475"
                                 y3="5.55447"
                                 z3="0.62506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.55486"
                                 y3="5.24072"
                                 z3="-1.58891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85045"
                                 y3="6.93346"
                                 z3="0.49776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.2871"
                                 y3="5.15882"
                                 z3="1.5653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.72683"
                                 y3="6.61675"
                                 z3="-1.72396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.83823"
                                 y3="4.54638"
                                 z3="-2.38314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.37195"
                                 y3="7.47302"
                                 z3="-0.67909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.58259"
                                 y3="7.59146"
                                 z3="1.32899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.14308"
                                 y3="7.02659"
                                 z3="-2.64862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.50752"
                                 y3="8.55315"
                                 z3="-0.77836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a22"
                                 x3="-1.08322"
                                 y3="1.16089"
                                 z3="1.62524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.95553"
                                 y3="1.43223"
                                 z3="0.4289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.95761"
                                 y3="-0.6256"
                                 z3="1.95054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.00414"
                                 y3="-1.16571"
                                 z3="2.82332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.8605"
                                 y3="-1.47435"
                                 z3="1.30126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.03656"
                                 y3="-2.54047"
                                 z3="3.04897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.71503"
                                 y3="-0.50878"
                                 z3="3.31821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.81887"
                                 y3="-2.84968"
                                 z3="1.52926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.59003"
                                 y3="-1.04431"
                                 z3="0.61093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.87179"
                                 y3="-3.3825"
                                 z3="2.40409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7840"
                                 y3="-2.95812"
                                 z3="3.72761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.52568"
                                 y3="-3.50809"
                                 z3="1.01866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.83722"
                                 y3="-4.4602"
                                 z3="2.58169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.75688"
                                 y3="1.96265"
                                 z3="3.11466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.0344"
                                 y3="2.05261"
                                 z3="4.31149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.04641"
                                 y3="2.49964"
                                 z3="3.04257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-1.60287"
                                 y3="2.66697"
                                 z3="5.42581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.02065"
                                 y3="1.6489"
                                 z3="4.36754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.61385"
                                 y3="3.11392"
                                 z3="4.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.59489"
                                 y3="2.43543"
                                 z3="2.09981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.89318"
                                 y3="3.1961"
                                 z3="5.35054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.03536"
                                 y3="2.73751"
                                 z3="6.35671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.62106"
                                 y3="3.53282"
                                 z3="4.09699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.33674"
                                 y3="3.67838"
                                 z3="6.22509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2146609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.5139,1.1969,.635;2.0161,2.6178,.5699;.9297,3.0696,1.5275;1.07,.8023,-.3027;2.1852,.4125,1.0387;.1492,3.7398,1.1109;1.2231,3.4829,2.5139;.5071,1.6491,1.634;2.8527,3.1703,-.3796;3.4768,2.497,-1.2522;3.0156,4.6827,-.4207;2.6747,5.5545,.6251;3.5549,5.2407,-1.5889;2.8504,6.9335,.4978;2.2871,5.1588,1.5653;3.7268,6.6167,-1.724;3.8382,4.5464,-2.3831;3.372,7.473,-.6791;2.5826,7.5915,1.329;4.1431,7.0266,-2.6486;3.5075,8.5532,-.7784;-1.0832,1.1609,1.6252;-1.9555,1.4322,.4289;-.9576,-.6256,1.9505;-.0041,-1.1657,2.8233;-1.8605,-1.4744,1.3013;.0366,-2.5405,3.049;.715,-.5088,3.3182;-1.8189,-2.8497,1.5293;-2.59,-1.0443,.6109;-.8718,-3.3825,2.4041;.784,-2.9581,3.7276;-2.5257,-3.5081,1.0187;-.8372,-4.4602,2.5817;-1.7569,1.9627,3.1147;-1.0344,2.0526,4.3115;-3.0464,2.4996,3.0426;-1.6029,2.667,5.4258;-.0207,1.6489,4.3675;-3.6138,3.1139,4.159;-3.5949,2.4354,2.0998;-2.8932,3.1961,5.3505;-1.0354,2.7375,6.3567;-4.6211,3.5328,4.097;-3.3367,3.6784,6.2251;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.508455 0.000000 2.155229 1.517053 0.000000 1.109878 2.225394 2.917187 0.000000 1.108543 2.260841 2.979083 1.787424 0.000000 2.924971 2.244327 1.109954 3.387508 3.901428 0.000000 2.973362 2.270800 1.108949 3.891281 3.539590 1.785370 0.000000 1.488650 2.085097 1.485841 2.187345 2.167776 2.184675 2.156306 0.000000 2.591554 1.380845 2.710218 2.964992 3.172116 3.139274 3.335565 3.445330 0.000000 3.017362 2.338348 3.813375 3.092901 3.355786 4.266290 4.498234 4.226980 1.266477 0.000000 3.939592 2.498812 3.278500 4.342402 4.588403 3.383935 3.642065 4.440349 1.521701 2.383474 0.000000 4.509592 3.010159 3.167671 5.100882 5.181711 3.147578 3.156981 4.579126 2.593366 3.676294 1.403534 0.000000 5.046178 3.729342 4.617070 5.246758 5.664955 4.597845 5.035895 5.707482 2.498430 2.765393 1.402454 2.403060 0.000000 5.891836 4.396192 4.436107 6.434421 6.577042 4.227511 4.315047 5.891229 3.864131 4.810036 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8.420130 7.164054 9.771525 9.305748 2.981177 4.393585 3.448642 3.210439 4.747822 4.392348 2.509562 5.614860 5.288404 5.467592 4.720340 6.639632 6.416942 2.163941 1.092617 3.410942 2.158662 0.000000 6.510570 6.695102 5.250790 6.869398 7.117749 4.882950 5.122357 5.050144 7.900559 8.940798 8.208805 7.615215 9.431445 8.353487 6.762404 10.038158 10.019233 9.550407 8.151883 11.037329 10.231161 4.079014 4.414946 5.090866 5.755804 5.682705 6.821275 5.707021 6.760326 5.561284 7.266504 7.509784 7.409242 8.219786 2.421654 2.793420 1.394899 2.418390 3.885982 0.000000 5.457039 5.818699 4.604564 5.495481 6.215083 4.086289 4.947894 4.202605 6.946884 7.826089 7.423055 7.156234 8.520284 8.021300 6.503873 9.258090 8.933321 9.035290 8.083320 10.173619 9.805845 2.856248 2.546734 4.043196 5.136649 4.351111 6.232810 5.359877 5.604655 3.916005 6.430876 7.135460 6.134943 7.442222 2.152144 3.405024 1.092589 3.883816 4.305394 2.168172 0.000000 6.756908 6.876795 5.407962 7.307252 7.220090 5.246533 5.007242 5.269555 8.114856 9.201107 8.392324 7.674237 9.690906 8.396822 6.709368 10.274917 10.341419 9.690219 8.091731 11.321138 10.355209 4.614748 5.311588 5.469170 5.810231 6.267073 6.840237 5.556589 7.232412 6.366858 7.486358 7.350509 7.990394 8.397168 2.794948 2.417076 2.415629 1.396619 3.407572 1.394950 3.411490 0.000000 6.450634 6.543180 5.224244 7.247411 6.637642 5.470466 4.519218 5.086078 7.789915 8.849396 8.131887 7.385932 9.511522 8.187357 6.313406 10.150083 10.169015 9.557820 7.869457 11.238702 10.264923 4.987467 6.139169 5.543545 5.365015 6.631606 6.320382 4.778572 7.425285 7.052173 7.287282 6.531649 8.350051 8.130010 3.410555 2.156853 3.883868 1.092528 2.484251 3.408845 4.976308 2.161985 0.000000 7.421573 7.571648 6.134174 7.694220 8.087897 5.631609 6.054985 5.992762 8.719455 9.760167 8.947095 8.328878 10.104061 8.963385 7.534985 10.633972 10.704157 10.110605 8.719344 11.598269 10.725976 4.924623 4.997241 5.943111 6.709275 6.364633 7.725064 6.739057 7.428446 6.101460 8.046402 8.454787 7.964995 8.972288 3.410855 3.886021 2.158422 3.409535 4.978566 1.092609 2.499203 2.161096 4.312319 0.000000 7.806150 7.858708 6.374986 8.384684 8.249587 6.189531 5.882450 6.322317 9.065867 10.184720 9.248120 8.427221 10.535353 9.037653 7.452041 11.032472 11.239895 10.347633 8.621047 12.078946 10.938720 5.707427 6.367790 6.515848 6.792898 7.278325 7.755062 6.511459 8.183539 7.374291 8.398336 8.201283 8.911234 9.260586 3.887732 3.406723 3.406193 2.160580 4.308797 2.159660 4.316191 1.092784 2.489761 2.489875 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2934896 0.1085586 0.0875013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.35497 -10.34888 -10.34706 -10.31310 -10.31267 -10.31248 -10.31094 -10.31036 -10.30997 -10.30965 -10.30948 -10.30912 -10.30907 -10.30777 -10.30755 -10.30691 -10.30665 -10.30623 -10.30613 -10.30517 -10.30415 -6.74470 -4.89739 -4.89613 -4.89595 -1.12219 -1.07156 -1.03297 -0.95828 -0.95625 -0.95607 -0.88921 -0.85959 -0.84412 -0.84376 -0.84263 -0.84184 -0.83748 -0.79673 -0.77302 -0.71467 -0.70122 -0.69703 -0.69662 -0.69159 -0.68527 -0.64420 -0.63433 -0.62133 -0.61440 -0.59510 -0.58014 -0.56868 -0.55726 -0.54938 -0.54513 -0.54212 -0.53455 -0.53015 -0.52389 -0.51692 -0.51152 -0.51029 -0.50850 -0.50468 -0.49808 -0.49169 -0.48562 -0.47011 -0.46961 -0.46487 -0.45787 -0.45518 -0.43487 -0.43172 -0.42796 -0.42632 -0.42376 -0.42142 -0.37670 -0.35633 -0.35151 -0.34948 -0.34827 -0.34083 -0.33710 -0.33654 -0.33290 -0.33261 -0.31127</array>
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4021 1.0150 6.1832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2788</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.2896 -122.7649 -135.8657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8745 4.1159 12.8821</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.6495 18.8752 5.7744 2.8745 4.1159 12.8821</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-201.8050 -823.3232 -623.0224 3.9749 -336.5931 -209.5430 -39.5169 -259.3789 -183.2899 -34.7570</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5303.6053 -10149.0610 -5272.2707 -2237.9044 1378.5413 -1266.5862 -592.9103 1348.7155 -183.3450 -2662.2676 -1717.2691 -2636.2430 -92.9641 290.9720 -768.1433</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.114085"
                                 y3="1.282133"
                                 z3="0.295399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.537016"
                                 y3="2.708001"
                                 z3="0.163844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.552096"
                                 y3="3.123997"
                                 z3="1.214133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="0.56465"
                                 y3="0.892617"
                                 z3="-0.582537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="1.90892"
                                 y3="0.563122"
                                 z3="0.557525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.302234"
                                 y3="3.712189"
                                 z3="0.827643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.966457"
                                 y3="3.646217"
                                 z3="2.094274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.252694"
                                 y3="1.691288"
                                 z3="1.430951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.626904"
                                 y3="3.257011"
                                 z3="-0.588334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.315956"
                                 y3="2.490136"
                                 z3="-1.269615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.950995"
                                 y3="4.72009"
                                 z3="-0.523468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.05136"
                                 y3="5.683467"
                                 z3="-0.048134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.211247"
                                 y3="5.130937"
                                 z3="-0.979513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.410669"
                                 y3="7.030591"
                                 z3="-0.02301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.052714"
                                 y3="5.399365"
                                 z3="0.28536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.572148"
                                 y3="6.474347"
                                 z3="-0.946721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.902252"
                                 y3="4.375724"
                                 z3="-1.359062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.671509"
                                 y3="7.427845"
                                 z3="-0.466959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.698446"
                                 y3="7.773492"
                                 z3="0.342908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.559705"
                                 y3="6.781799"
                                 z3="-1.29836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.952352"
                                 y3="8.483425"
                                 z3="-0.442823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a22"
                                 x3="-1.307042"
                                 y3="1.107878"
                                 z3="1.665536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.325453"
                                 y3="1.325402"
                                 z3="0.582411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.014499"
                                 y3="-0.655397"
                                 z3="1.977868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.066448"
                                 y3="-1.115253"
                                 z3="2.741867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.919273"
                                 y3="-1.571523"
                                 z3="1.430588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.232863"
                                 y3="-2.481168"
                                 z3="2.960234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.783889"
                                 y3="-0.404808"
                                 z3="3.159171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.750109"
                                 y3="-2.937927"
                                 z3="1.652343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.751811"
                                 y3="-1.203793"
                                 z3="0.826342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.675927"
                                 y3="-3.392044"
                                 z3="2.417499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.07756"
                                 y3="-2.837722"
                                 z3="3.554056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.458303"
                                 y3="-3.650531"
                                 z3="1.223424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.542702"
                                 y3="-4.462722"
                                 z3="2.590178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.786426"
                                 y3="1.923289"
                                 z3="3.214914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.912065"
                                 y3="2.04107"
                                 z3="4.303584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.082035"
                                 y3="2.443113"
                                 z3="3.303527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-1.33668"
                                 y3="2.669798"
                                 z3="5.472006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.104314"
                                 y3="1.646116"
                                 z3="4.234937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.503942"
                                 y3="3.071388"
                                 z3="4.475113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.752142"
                                 y3="2.354361"
                                 z3="2.445311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.632555"
                                 y3="3.183603"
                                 z3="5.558345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.653136"
                                 y3="2.761968"
                                 z3="6.319084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.516376"
                                 y3="3.476338"
                                 z3="4.541099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.96301"
                                 y3="3.676665"
                                 z3="6.475721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2146609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.1141,1.2821,.2954;1.537,2.708,.1638;.5521,3.124,1.2141;.5646,.8926,-.5825;1.9089,.5631,.5575;-.3022,3.7122,.8276;.9665,3.6462,2.0943;.2527,1.6913,1.431;2.6269,3.257,-.5883;3.316,2.4901,-1.2696;2.951,4.7201,-.5235;2.0514,5.6835,-.0481;4.2112,5.1309,-.9795;2.4107,7.0306,-.023;1.0527,5.3994,.2854;4.5721,6.4743,-.9467;4.9023,4.3757,-1.3591;3.6715,7.4278,-.467;1.6984,7.7735,.3429;5.5597,6.7818,-1.2984;3.9524,8.4834,-.4428;-1.307,1.1079,1.6655;-2.3255,1.3254,.5824;-1.0145,-.6554,1.9779;.0664,-1.1153,2.7419;-1.9193,-1.5715,1.4306;.2329,-2.4812,2.9602;.7839,-.4048,3.1592;-1.7501,-2.9379,1.6523;-2.7518,-1.2038,.8263;-.6759,-3.392,2.4175;1.0776,-2.8377,3.5541;-2.4583,-3.6505,1.2234;-.5427,-4.4627,2.5902;-1.7864,1.9233,3.2149;-.9121,2.0411,4.3036;-3.082,2.4431,3.3035;-1.3367,2.6698,5.472;.1043,1.6461,4.2349;-3.5039,3.0714,4.4751;-3.7521,2.3544,2.4453;-2.6326,3.1836,5.5583;-.6531,2.762,6.3191;-4.5164,3.4763,4.5411;-2.963,3.6767,6.4757;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.493076 0.000000 2.133627 1.498742 0.000000 1.106514 2.190479 2.864828 0.000000 1.103381 2.212194 2.971563 1.793146 0.000000 2.862588 2.198150 1.106898 3.269569 3.857303 0.000000 2.974329 2.220888 1.104108 3.861227 3.571457 1.793957 0.000000 1.482862 2.070929 1.479631 2.188453 2.186028 2.180817 2.184308 0.000000 2.640028 1.433541 2.751619 3.137401 3.014222 3.285122 3.178829 3.487962 0.000000 2.959185 2.294972 3.769576 3.254816 3.005258 4.356971 4.262912 4.161105 1.235732 0.000000 3.983005 2.553475 3.364741 4.510840 4.419824 3.663995 3.456033 4.502691 1.499948 2.379628 0.000000 4.513119 3.027026 3.223662 5.044615 5.158008 3.192542 3.149177 4.621730 2.551619 3.645351 1.401207 0.000000 5.102068 3.785418 4.714793 5.605231 5.341172 5.064599 4.709694 5.771625 2.484906 2.803486 1.401787 2.416168 0.000000 5.901464 4.413952 4.499588 6.433940 6.512828 4.369810 4.245306 5.939614 3.821813 4.794716 2.425041 1.394445 2.786695 0.000000 4.117701 2.737290 2.508094 4.615433 4.918984 2.230811 2.520543 3.962605 2.798410 4.000478 2.172346 1.090517 3.412959 2.144769 0.000000 6.360829 4.962937 5.661709 6.881016 6.655683 5.876860 5.499725 6.869400 3.776727 4.190014 2.425840 2.790577 1.391430 2.415500 3.880725 0.000000 5.163115 4.052821 5.206919 5.616923 5.212416 5.684068 5.286605 6.050518 2.650047 2.465721 2.150398 3.399457 1.091738 3.878317 4.309398 2.164073 0.000000 6.700103 5.218323 5.574936 7.237066 7.161054 5.592202 5.308289 6.942510 4.301370 5.015141 2.802547 2.417261 2.414501 1.394496 3.396881 1.396596 3.409694 0.000000 6.517781 5.071225 4.867335 7.034798 7.216633 4.553226 4.542850 6.345647 4.704025 5.755903 3.412147 2.155381 3.878926 1.092272 2.461049 3.407211 4.970503 2.160633 0.000000 7.249133 5.908968 6.690910 7.755349 7.446105 6.950159 6.514581 7.843902 4.639999 4.842893 3.414157 3.883025 2.155307 3.406588 4.973154 1.092449 2.495020 2.161917 4.311210 0.000000 7.775560 6.289469 6.559779 8.313628 8.240601 6.517689 6.225031 7.958116 5.393829 6.083428 3.895113 3.407244 3.405032 2.159573 4.295297 2.162049 4.314512 1.092568 2.490275 2.492199 0.000000 2.787381 3.592232 2.779369 2.933155 3.444830 2.914470 3.434497 1.681717 5.017433 5.647819 5.997557 5.928873 7.323441 7.193822 5.088240 8.377812 7.640834 8.323189 7.430525 9.387772 9.300811 0.000000 3.451763 4.123766 3.451711 3.145966 4.302512 3.138520 4.302160 2.738747 5.443124 6.050794 6.370854 6.208608 7.723351 7.439527 5.300700 8.742241 8.081677 8.620008 7.604406 9.771657 9.575972 1.502544 0.000000 3.334006 4.594927 4.161891 3.383155 3.471101 4.572324 4.737258 2.722467 5.928925 6.260461 7.132860 7.327030 8.338836 8.649260 6.618013 9.518251 8.453120 9.657880 9.004406 10.453024 10.679299 1.814462 2.754899 0.000000 3.581928 4.840046 4.532225 3.915534 3.314060 5.206186 4.888864 3.103202 6.063239 6.296834 7.282462 7.612265 8.369164 8.915979 7.031884 9.566036 8.387697 9.812112 9.350305 10.433731 10.834072 2.826177 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7.440590 9.784687 9.364554 2.825978 4.044376 3.562356 3.654972 4.724342 4.854491 3.188771 5.702790 5.099511 5.756023 5.321937 6.653763 6.735836 1.401279 0.000000 5.291893 5.591369 4.246890 5.550121 5.998710 3.932919 4.393180 3.897717 6.957082 7.864485 7.498530 6.934354 8.874727 7.891805 5.911421 9.638566 9.445822 9.201873 7.747980 10.708932 10.000155 2.759795 3.037461 3.953839 4.784389 4.580090 5.946003 4.803838 5.784119 4.421020 6.373654 6.726977 6.469032 7.392404 1.398811 2.422916 0.000000 5.893142 6.036238 4.680091 6.590214 6.254928 4.871013 4.203202 4.451260 7.265159 8.193214 7.650723 7.143736 8.857696 7.953259 6.329379 9.517820 9.407335 9.110009 7.846484 10.502691 9.836529 4.114570 5.166548 4.834224 4.873299 5.887384 5.941795 4.393088 6.797598 6.212045 6.820010 6.311883 7.697730 7.733575 2.419507 1.393129 2.792839 0.000000 4.083146 4.444551 3.392624 4.897727 4.237079 4.005445 3.053872 2.808273 5.676477 6.428617 6.339979 6.199669 7.496757 7.241682 5.530416 8.373944 7.858995 8.262027 7.431950 9.314178 9.134420 2.980511 4.398587 3.412194 3.139403 4.723609 4.321559 2.413584 5.578722 5.281851 5.412478 4.638493 6.609893 6.359384 2.166141 1.092578 3.414022 2.157481 0.000000 6.480556 6.643067 5.204633 6.846919 7.137084 4.895467 5.097380 5.028310 7.953630 8.935925 8.328880 7.625228 9.670513 8.419680 6.613367 10.305321 10.315182 9.741144 8.139394 11.368809 10.443780 4.071297 4.426108 5.130544 5.768863 5.773814 6.862175 5.674604 6.867010 5.670661 7.348972 7.533663 7.539962 8.311722 2.419936 2.794423 1.394757 2.419110 3.886977 0.000000 5.426966 5.771078 4.542533 5.471677 6.230561 4.045048 4.904823 4.184172 7.121096 7.986058 7.703399 7.140087 9.102436 8.120343 6.084741 9.888072 9.667352 9.451568 7.968436 10.969401 10.259920 2.853118 2.562146 4.095343 5.167959 4.449904 6.287111 5.357069 5.713602 4.035118 6.518056 7.177261 6.263047 7.536187 2.154566 3.408426 1.092454 3.885209 4.310061 2.166986 0.000000 6.734352 6.834629 5.386811 7.292542 7.245696 5.299938 5.016641 5.252337 8.090053 9.082220 8.397932 7.721463 9.662987 8.448961 6.804056 10.249518 10.297815 9.698407 8.186906 11.272734 10.366442 4.606472 5.320446 5.493254 5.804940 6.337064 6.859332 5.504981 7.314964 6.454093 7.545359 7.351087 8.094893 8.464265 2.792131 2.416587 2.415484 1.396690 3.406717 1.394740 3.410587 0.000000 6.449633 6.533503 5.257773 7.253265 6.677920 5.584083 4.610206 5.085345 7.662647 8.568311 7.977752 7.509389 9.085359 8.235909 6.802325 9.689029 9.613557 9.301793 8.146164 10.619976 9.983435 4.981879 6.145713 5.536707 5.324202 6.654295 6.289463 4.698783 7.447861 7.092384 7.286614 6.480526 8.387164 8.130995 3.409340 2.156149 3.885203 1.092368 2.482443 3.409261 4.977560 2.162082 0.000000 7.385296 7.509611 6.073077 7.664469 8.101859 5.621777 6.006436 5.966863 8.796911 9.802164 9.108149 8.310694 10.458788 9.024841 7.268020 11.032021 11.150397 10.379620 8.643746 12.105898 11.028588 4.917143 5.009778 5.992039 6.732178 6.473108 7.781150 6.713109 7.559097 6.230307 8.150669 8.493158 8.126185 9.089821 3.409304 3.886833 2.157886 3.409921 4.979379 1.092411 2.497041 2.160849 4.312329 0.000000 7.781572 7.812064 6.351829 8.367456 8.273747 6.243540 5.885467 6.303347 9.017989 10.041091 9.222410 8.469466 10.448224 9.075172 7.577223 10.940671 11.123618 10.309656 8.724939 11.946332 10.899239 5.699016 6.376992 6.541723 6.788355 7.354335 7.777607 6.457335 8.275805 7.468531 8.465611 8.203632 9.029350 9.338359 3.884783 3.405837 3.405676 2.160133 4.307286 2.159028 4.314560 1.092653 2.489322 2.489144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2900480 0.1070933 0.0865490</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=   482   482   482   482   482 MxSgAt=    45 MxSgA2=    45.</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=   482   482   482   482   482 MxSgAt=    45 MxSgA2=    45.</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">0.7701</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O 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="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 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="45">-0.03349 0.14978 -0.03330 0.01477 0.01511 0.01499 0.01508 0.00294 -0.05213 0.12017 -0.00110 0.00014 -0.00197 0.00012 0.00012 0.00021 0.00009 -0.00003 0.00000 -0.00004 -0.00000 -0.00119 -0.00016 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-37.64613 168.37917 -37.43906 66.00560 67.53447 66.98302 67.42582 0.95065 -58.60620 -72.84417 -1.23845 0.15915 -2.21567 0.12967 0.51688 0.24132 0.42394 -0.02989 0.00968 -0.18940 -0.00539 -2.15528 0.09878 0.05011 -0.02499 -0.01317 0.01425 0.06367 0.02149 0.00951 -0.01961 -0.00845 -0.00748 0.00390 0.04853 -0.03423 -0.00561 0.01505 0.05827 0.01980 0.00938 -0.01847 -0.00890 -0.00748 0.00329</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-13.43308 60.08188 -13.35919 23.55244 24.09798 23.90121 24.05921 0.33922 -20.91215 -25.99261 -0.44191 0.05679 -0.79060 0.04627 0.18444 0.08611 0.15127 -0.01067 0.00345 -0.06758 -0.00192 -0.76906 0.03525 0.01788 -0.00892 -0.00470 0.00508 0.02272 0.00767 0.00339 -0.00700 -0.00302 -0.00267 0.00139 0.01732 -0.01221 -0.00200 0.00537 0.02079 0.00707 0.00335 -0.00659 -0.00318 -0.00267 0.00117</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-12.55740 56.16525 -12.48833 22.01710 22.52707 22.34313 22.49083 0.31710 -19.54892 -24.29820 -0.41310 0.05309 -0.73907 0.04325 0.17241 0.08049 0.14141 -0.00997 0.00323 -0.06318 -0.00180 -0.71892 0.03295 0.01672 -0.00834 -0.00439 0.00475 0.02124 0.00717 0.00317 -0.00654 -0.00282 -0.00249 0.00130 0.01619 -0.01142 -0.00187 0.00502 0.01944 0.00661 0.00313 -0.00616 -0.00297 -0.00250 0.00110</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">-0.001434 0.187676 0.003528 -0.002660 -0.005957 0.005330 -0.003567 0.007622 0.003295 0.629923 0.000657 -0.003489 -0.004138 -0.001488 -0.004331 0.000431 -0.003250 -0.000201 -0.000930 -0.000619 -0.000554 0.001216 0.001611 0.000414 -0.000283 0.000329 -0.000319 -0.000863 0.000048 0.000586 -0.000158 -0.000395 0.000052 -0.000144 0.001117 0.000368 0.000914 0.000023 -0.000391 0.000423 0.001073 0.000230 -0.000136 0.000383 0.000111</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">0.003400 -0.383613 -0.005536 0.005245 0.011573 -0.000944 -0.003585 -0.002833 0.011546 -0.655401 0.003268 0.007031 0.005957 0.002899 0.007245 0.000818 0.003535 0.001141 0.001774 0.000798 0.001109 -0.000428 -0.000378 0.000270 0.000628 0.000270 0.000480 0.000427 0.000294 0.000021 0.000464 0.000477 0.000236 0.000344 -0.001034 -0.001083 -0.000669 -0.000446 -0.000977 -0.000322 -0.000609 -0.000418 -0.000453 -0.000283 -0.000254</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">-0.001965 0.195937 0.002008 -0.002585 -0.005615 -0.004387 0.007152 -0.004789 -0.014842 0.025478 -0.003925 -0.003542 -0.001820 -0.001410 -0.002914 -0.001249 -0.000284 -0.000940 -0.000845 -0.000179 -0.000555 -0.000788 -0.001232 -0.000684 -0.000344 -0.000599 -0.000161 0.000436 -0.000341 -0.000607 -0.000306 -0.000081 -0.000289 -0.000200 -0.000083 0.000715 -0.000245 0.000423 0.001368 -0.000101 -0.000464 0.000188 0.000589 -0.000100 0.000143</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">-0.000774 -0.101687 -0.009308 0.007143 -0.000825 -0.007962 -0.002794 0.008534 0.014584 -0.066490 0.003787 -0.000465 -0.000957 0.000805 0.000552 0.000359 0.002636 0.001147 0.000184 0.000488 0.000200 0.000740 0.001324 0.001538 0.001149 0.000972 0.000508 0.000989 0.000565 0.000867 0.000461 0.000269 0.000439 0.000286 0.000496 0.000274 0.000084 0.000093 0.000480 -0.000008 0.000100 -0.000085 -0.000000 -0.000085 -0.000068</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">0.010712 0.597953 0.007527 0.001625 -0.000321 -0.003778 -0.005849 -0.008853 -0.075373 0.929874 0.001056 0.000440 -0.003312 -0.000172 -0.000327 0.000418 -0.001429 0.000404 -0.000004 -0.000356 -0.000043 -0.000702 -0.001779 -0.000862 -0.000668 -0.000260 -0.000407 -0.001056 -0.000227 -0.000109 -0.000120 -0.000176 -0.000061 -0.000096 -0.001550 -0.001453 -0.000810 -0.000823 -0.001628 -0.000572 -0.000502 -0.000560 -0.000563 -0.000364 -0.000386</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">0.002021 -0.092636 0.005426 0.004902 -0.004279 0.001582 0.006858 -0.003819 0.017769 -0.045857 -0.002837 -0.000249 -0.002981 0.000247 0.004269 -0.001111 -0.005071 -0.000093 0.000518 -0.000889 -0.000173 -0.000040 -0.000289 -0.000794 -0.001183 -0.000254 -0.000602 -0.001743 -0.000152 -0.000064 -0.000309 -0.000607 -0.000066 -0.000208 -0.000369 -0.000306 -0.000044 -0.000087 -0.000839 0.000011 -0.000015 0.000075 -0.000003 0.000045 0.000068</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">-0.6895 -0.1231 0.7138 -0.1948 0.9806 -0.0191 0.6976 0.1523 0.7001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 0.0035 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.699 0.472 1.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 0.168 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.567 0.157 0.409</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">0.6443 0.5261 -0.555 -0.3069 0.8427 0.4424 0.7005 -0.1148 0.7044</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4104 -0.3952 0.8056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-55.075 -53.035 108.11</vector3>
                     <vector3 dictRef="g:coupling.g">-19.652 -18.924 38.576</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.371 -17.691 36.062</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">0.5263 0.7236 -0.4466 -0.2224 0.6241 0.749 0.8207 -0.2949 0.4894</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 0.0043 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.101 0.576 1.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 0.206 0.544</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 0.192 0.509</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">0.7598 -0.5624 0.3263 -0.4603 -0.1108 0.8808 0.4592 0.8194 0.343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0041 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.868 -2.161 6.029</vector3>
                     <vector3 dictRef="g:coupling.g">-1.38 -0.771 2.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.29 -0.721 2.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4814 0.2182 0.8489 0.8756 -0.0763 -0.4769 -0.0393 0.9729 -0.2278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0057 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.68 -3.047 6.727</vector3>
                     <vector3 dictRef="g:coupling.g">-1.313 -1.087 2.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.228 -1.016 2.244</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">0.5812 0.6608 0.475 -0.0953 -0.5244 0.8461 0.8082 -0.537 -0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0049 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.633 -2.637 6.27</vector3>
                     <vector3 dictRef="g:coupling.g">-1.296 -0.941 2.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.212 -0.879 2.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0525 0.889 -0.4548 0.93 0.2095 0.3021 -0.3639 0.4071 0.8378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0061 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.697 -3.253 6.95</vector3>
                     <vector3 dictRef="g:coupling.g">-1.319 -1.161 2.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.233 -1.085 2.318</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">0.527 -0.2015 0.8256 -0.2739 0.8793 0.3895 0.8045 0.4315 -0.4082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0072 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.367 -0.277 0.644</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.099 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.092 0.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.6453 -0.2269 0.7295 0.1626 0.9738 0.1591 0.7465 -0.016 -0.6652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.087 0.0169 0.0702</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.68 2.266 9.414</vector3>
                     <vector3 dictRef="g:coupling.g">-4.168 0.808 3.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.896 0.756 3.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1573 0.9763 -0.1483 -0.5672 0.2123 0.7957 0.8084 -0.0411 0.5872</matrix>
                     <vector3 dictRef="g:coupling.au">-0.6592 -0.6496 1.3088</vector3>
                     <vector3 dictRef="g:coupling.mhz">47.696 47.006 -94.702</vector3>
                     <vector3 dictRef="g:coupling.g">17.019 16.773 -33.792</vector3>
                     <vector3 dictRef="g:coupling.ten">15.91 15.68 -31.589</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3772 0.4152 0.8278 0.7614 -0.3699 0.5324 0.5273 0.8311 -0.1766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -4.0E-4 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.06 0.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.021 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.02 0.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.691 -0.0129 0.7227 0.7214 0.0501 0.6907 -0.0451 0.9987 -0.0253</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0031 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.531 -0.416 0.947</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 -0.148 0.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.139 0.316</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">0.7702 0.1966 0.6067 -0.6375 0.2611 0.7248 0.0159 0.9451 -0.3265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 0.0 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.938 0.003 0.935</vector3>
                     <vector3 dictRef="g:coupling.g">-0.335 0.001 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.313 0.001 0.312</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">0.8328 -0.1717 0.5262 -0.5259 0.0511 0.849 0.1726 0.9838 0.0478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.173 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.062 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.058 0.137</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">0.6605 -0.2754 0.6985 0.7502 0.2037 -0.6291 0.031 0.9395 0.3411</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0039 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.618 -2.084 4.702</vector3>
                     <vector3 dictRef="g:coupling.g">-0.934 -0.744 1.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.873 -0.695 1.569</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2255 0.3997 0.8885 0.9544 -0.0923 0.2837 0.1954 0.912 -0.3606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.249 0.07 0.179</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 0.025 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 0.023 0.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8032 -0.491 -0.3374 0.5362 0.349 0.7686 0.2596 0.7982 -0.5436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.273 -1.912 4.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.811 -0.682 1.494</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.758 -0.638 1.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5935 0.307 0.7439 0.6284 -0.4007 0.6667 0.5028 0.8632 0.0449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -5.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.068 0.242</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.024 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.023 0.081</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6952 -0.1774 0.6966 0.716 0.085 -0.6929 0.0637 0.9805 0.1861</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.523 -0.482 1.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.187 -0.172 0.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.161 0.335</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8625 0.0178 0.5057 -0.4256 0.566 0.706 0.2736 0.8242 -0.4958</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.436 -0.362 0.798</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.129 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.121 0.266</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">0.7461 -0.0202 0.6656 -0.6552 0.1558 0.7392 0.1186 0.9876 -0.103</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.319 -0.295 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.105 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.098 0.205</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">0.3787 -0.3748 0.8462 -0.1752 0.8688 0.4632 0.9088 0.3237 -0.2634</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.129 0.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.046 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.043 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.4781 -0.2175 0.851 -0.2287 0.9046 0.3597 0.848 0.3666 -0.3827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -8.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.156 0.06 -0.216</vector3>
                     <vector3 dictRef="g:coupling.g">0.056 0.021 -0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.02 -0.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7347 -0.6247 0.2645 0.056 0.4445 0.894 0.676 0.642 -0.3616</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.161 -0.152 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.054 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.051 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3682 0.6634 0.6514 0.7966 -0.1362 0.589 0.4795 0.7358 -0.4783</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.131 0.288</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.047 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.044 0.096</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">-0.6572 0.7289 0.192 0.2657 -0.0144 0.9639 0.7053 0.6845 -0.1842</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.09 -0.089 0.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.03 0.06</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">0.7855 -0.0239 0.6183 -0.4653 0.6359 0.6157 0.4079 0.7714 -0.4884</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.064 0.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.023 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.021 0.051</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">0.89 -0.0474 0.4536 -0.2647 0.7562 0.5984 -0.3713 -0.6527 0.6604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.776 -0.693 1.469</vector3>
                     <vector3 dictRef="g:coupling.g">-0.277 -0.247 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.259 -0.231 0.49</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6529 -0.3427 0.6755 -0.4303 0.5661 0.7031 0.6233 0.7497 -0.2221</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.044 0.109</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.016 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.015 0.036</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">0.4003 -0.4587 0.7933 -0.4334 0.6681 0.6049 0.8075 0.5859 -0.0686</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.32 0.653</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.114 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.107 0.218</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">-0.5375 0.5047 0.6755 0.7181 -0.146 0.6805 0.442 0.8509 -0.2839</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.059 -0.049 0.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.018 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.016 0.036</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">0.7995 0.1457 0.5827 -0.5534 0.5559 0.6203 0.2335 0.8184 -0.5251</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.253 -0.25 0.503</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.089 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.083 0.168</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">0.7016 -0.5051 0.5026 -0.3373 0.3859 0.8587 0.6277 0.772 -0.1004</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.164 -0.157 0.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.056 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.052 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9018 -0.43 -0.0423 0.1628 0.2474 0.9551 0.4003 0.8683 -0.2931</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 -0.144 0.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.052 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.048 0.097</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">0.2721 0.7243 0.6336 -0.519 0.6649 -0.5372 0.8103 0.1826 -0.5568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.151 0.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.05 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.093 0.9915 0.0909 0.747 0.0091 0.6647 -0.6583 -0.1297 0.7415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.124 0.276</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.044 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.041 0.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0043 0.9955 0.0949 0.4593 -0.0823 0.8844 0.8882 0.0474 -0.4569</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.09 -0.089 0.179</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.03 0.06</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">0.7865 -0.1112 0.6075 0.0373 0.9904 0.133 -0.6165 -0.082 0.7831</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.084 -0.061 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.022 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.02 0.048</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">0.8344 0.1272 0.5363 -0.2454 0.957 0.1549 -0.4935 -0.2608 0.8297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.728 -0.66 1.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.26 -0.235 0.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.243 -0.22 0.463</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5396 -0.033 0.8413 0.0275 0.9994 0.0216 0.8415 -0.0115 -0.5402</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.043 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.015 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.014 0.035</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">-0.2387 0.7052 -0.6676 0.1643 0.7069 0.688 0.9571 0.0545 -0.2846</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.335 -0.32 0.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.114 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.107 0.219</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">0.115 0.9932 -0.0159 0.6872 -0.068 0.7233 0.7173 -0.0941 -0.6904</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.047 0.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.017 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.016 0.035</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">0.1449 0.9861 0.0811 0.8658 -0.166 0.472 -0.4789 -0.0018 0.8779</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.242 -0.237 0.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.084 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.079 0.16</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">0.4666 0.4356 0.7697 -0.1202 0.8935 -0.4328 0.8762 -0.1094 -0.4693</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.156 0.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.056 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58190070e-01 3.99325504e-01 2.43264274e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 15 8 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">-0.004971049 -0.000916779 0.008377996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030994302 -0.030654408 0.015751265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001739074 -0.007481369 0.003577782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420084 0.004523489 0.000313702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001829185 0.004803464 -0.002087378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005735538 -0.000251914 -0.003341681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684109 -0.000099376 -0.004856515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008560209 0.003860214 -0.003362838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045141413 0.028741341 -0.044500443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024105170 0.007012036 0.030729112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022718 0.001077851 -0.001670679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275832 -0.003803346 0.001503480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189918 -0.002817981 -0.000758878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416292 0.000152771 0.000099593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079988 0.001427722 0.000282796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440636 -0.000616250 -0.000739799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286747 0.002483325 -0.001596493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530400 -0.002661436 0.000745499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056109 -0.000776118 -0.000352978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264079 -0.000684565 0.000533745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166400 -0.000516185 -0.000015665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015018740 -0.005768268 0.002304231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003926218 0.000929051 0.000567269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001943996 0.000729590 -0.000493405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230927 0.000078329 0.000109399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437240 0.000610297 -0.000590515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181260 0.000111252 0.000065532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028147 -0.000097967 0.000354609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067645 0.000191207 0.000081518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088498 -0.000228509 -0.000011689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005962 0.000179081 -0.000055284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096995 0.000048802 -0.000005394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027786 0.000150801 0.000067018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013770 0.000103736 0.000006502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939533 0.000903573 -0.000446851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297059 -0.000050125 0.000115528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191708 -0.000067767 -0.000887257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203787 -0.000031461 -0.000006547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066038 -0.000192113 0.000400804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128026 -0.000147170 -0.000049315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174494 0.000071166 0.000163790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083082 -0.000063484 -0.000134706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059976 -0.000074635 -0.000062352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000103270 -0.000123258 -0.000052811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043971 -0.000064614 -0.000071694</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045141413</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008311140</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7664</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7649</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7649</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7649</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7650</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7584</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7650</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7654</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7648</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7645</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7649</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7632</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7653</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7634</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7655</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7630</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7637</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7654</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7645</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7648</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7649</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7653</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7653</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7651</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</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">-1394.74300303439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.90358446709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160581432703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.07491417282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171329705725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.10637810116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031463928342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11392941420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007551313041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11717850743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003249093233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11862940277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001450895339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11944100276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000811599989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11971977173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278768969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11982301074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103239016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985271067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029699926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985916584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006455170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985963193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985970410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985971454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985971787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985971966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985972053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985972090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985972101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.11985972100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1395.11985972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382872518004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.842856199487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.771889481530e+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=  8589443485 LenY=  8589203875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O 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="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 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="45">-0.03471 0.15064 -0.03442 0.01769 0.01455 0.01829 0.01485 0.00286 -0.04896 0.09942 -0.00279 0.00062 -0.00119 -0.00020 0.00008 -0.00020 0.00002 0.00038 0.00001 -0.00002 -0.00003 -0.00330 0.00007 0.00019 -0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00019 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-39.02572 169.35310 -38.69569 79.08184 65.01936 81.75539 66.36856 0.92427 -55.04479 -60.26619 -3.13490 0.69330 -1.33703 -0.22332 0.35895 -0.22475 0.10793 0.43271 0.06163 -0.09270 -0.15183 -5.98371 -0.04020 0.21400 -0.06849 -0.02843 0.00952 0.07112 0.00798 -0.00251 -0.00858 -0.00772 -0.00255 -0.00011 0.21058 -0.07130 -0.02772 0.01003 0.05820 0.00745 -0.00152 -0.00700 -0.00746 -0.00288 -0.00068</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-13.92535 60.42940 -13.80758 28.21837 23.20052 29.17236 23.68195 0.32980 -19.64135 -21.50447 -1.11861 0.24739 -0.47708 -0.07969 0.12808 -0.08020 0.03851 0.15440 0.02199 -0.03308 -0.05418 -2.13514 -0.01434 0.07636 -0.02444 -0.01014 0.00340 0.02538 0.00285 -0.00089 -0.00306 -0.00275 -0.00091 -0.00004 0.07514 -0.02544 -0.00989 0.00358 0.02077 0.00266 -0.00054 -0.00250 -0.00266 -0.00103 -0.00024</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-13.01758 56.49011 -12.90749 26.37886 21.68812 27.27066 22.13817 0.30830 -18.36097 -20.10264 -1.04569 0.23126 -0.44598 -0.07449 0.11973 -0.07497 0.03600 0.14434 0.02056 -0.03092 -0.05064 -1.99595 -0.01341 0.07138 -0.02285 -0.00948 0.00317 0.02372 0.00266 -0.00084 -0.00286 -0.00258 -0.00085 -0.00004 0.07024 -0.02378 -0.00925 0.00335 0.01941 0.00249 -0.00051 -0.00234 -0.00249 -0.00096 -0.00023</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">-0.003763 0.114630 0.001190 -0.002909 -0.005230 0.006722 -0.004676 -0.000365 -0.005503 -0.000512 -0.001116 -0.003475 -0.001510 -0.000982 -0.004181 -0.000339 0.001720 -0.001512 -0.000944 0.000161 -0.000529 0.000264 0.001644 -0.000071 -0.000594 0.000083 -0.000473 -0.001199 -0.000085 0.000446 -0.000252 -0.000464 -0.000027 -0.000209 0.000562 -0.000112 0.000634 -0.000211 -0.000870 0.000294 0.000958 0.000050 -0.000291 0.000294 0.000004</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">0.004392 -0.384052 -0.006365 0.006980 0.011503 -0.002837 -0.002642 -0.002850 0.014195 -0.502236 0.002623 0.005434 0.002224 0.003447 0.008645 0.001018 0.001294 0.000299 0.001915 0.000535 0.001114 -0.000182 -0.000496 0.000618 0.000727 0.000369 0.000545 0.000447 0.000398 0.000159 0.000505 0.000494 0.000312 0.000395 -0.001063 -0.001060 -0.000609 -0.000476 -0.000973 -0.000409 -0.000640 -0.000394 -0.000469 -0.000304 -0.000268</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">-0.000629 0.269422 0.005174 -0.004071 -0.006273 -0.003885 0.007318 0.003215 -0.008692 0.502748 -0.001507 -0.001958 -0.000713 -0.002465 -0.004464 -0.000680 -0.003014 0.001213 -0.000971 -0.000696 -0.000585 -0.000082 -0.001147 -0.000546 -0.000133 -0.000452 -0.000072 0.000752 -0.000313 -0.000604 -0.000253 -0.000031 -0.000285 -0.000187 0.000501 0.001172 -0.000025 0.000687 0.001843 0.000115 -0.000318 0.000344 0.000759 0.000011 0.000264</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">-0.001901 -0.146103 -0.009024 0.008119 -0.002192 -0.008556 -0.001974 0.008086 0.000056 -0.159409 0.004602 0.002035 0.003926 0.000774 -0.001994 0.001354 0.004466 0.000393 0.000077 0.000984 0.000547 0.000363 0.002841 0.001368 0.000884 0.000943 0.000373 0.000626 0.000566 0.000922 0.000378 0.000135 0.000425 0.000228 0.000479 0.000280 0.000107 0.000084 0.000348 0.000005 0.000162 -0.000038 0.000001 -0.000070 -0.000056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">0.010517 0.613800 0.007052 0.002755 -0.000707 -0.005339 -0.004500 -0.010817 -0.053406 0.750098 -0.000250 0.002216 -0.001896 -0.000740 -0.000652 -0.000229 -0.001122 0.001321 -0.000036 -0.000271 0.000032 -0.000619 -0.003642 -0.000913 -0.000617 -0.000381 -0.000338 -0.000753 -0.000240 -0.000247 -0.000163 -0.000095 -0.000093 -0.000089 -0.001735 -0.001358 -0.000977 -0.000753 -0.001265 -0.000675 -0.000743 -0.000583 -0.000448 -0.000443 -0.000388</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">0.000560 -0.155341 0.004974 0.004864 -0.003682 0.002408 0.007954 -0.009891 0.007618 -0.218380 -0.003260 0.000977 0.001212 0.000047 0.001218 -0.000339 -0.001260 -0.001330 0.000182 -0.000230 -0.000007 -0.000285 -0.001588 -0.001102 -0.001404 -0.000370 -0.000719 -0.001941 -0.000296 -0.000199 -0.000385 -0.000671 -0.000131 -0.000260 -0.000415 -0.000406 -0.000151 -0.000116 -0.000961 -0.000015 -0.000058 0.000049 -0.000016 0.000049 0.000076</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">0.7559 0.1033 -0.6465 0.052 0.9749 0.2167 0.6526 -0.1974 0.7315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 0.0044 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.747 0.592 1.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.623 0.211 0.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.583 0.198 0.385</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">0.687 0.5446 -0.4811 -0.3201 0.8212 0.4724 0.6524 -0.1705 0.7384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4311 -0.4165 0.8476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-57.85 -55.886 113.736</vector3>
                     <vector3 dictRef="g:coupling.g">-20.642 -19.942 40.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.297 -18.642 37.938</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">0.5563 0.7451 -0.3679 -0.4875 0.6512 0.5816 0.6729 -0.1442 0.7255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 0.0048 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.088 0.649 1.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.745 0.231 0.514</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.696 0.216 0.48</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">0.8734 -0.4869 -0.0111 -0.1397 -0.2722 0.9521 0.4666 0.8299 0.3057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0059 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.986 -3.13 7.116</vector3>
                     <vector3 dictRef="g:coupling.g">-1.422 -1.117 2.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.33 -1.044 2.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4609 0.2188 0.8601 0.8802 0.0111 -0.4745 -0.1134 0.9757 -0.1875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0049 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.049 -2.602 6.651</vector3>
                     <vector3 dictRef="g:coupling.g">-1.445 -0.928 2.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.351 -0.868 2.218</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">0.5521 0.7955 0.2497 0.1326 -0.3795 0.9156 0.8231 -0.4724 -0.3151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0057 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.279 -3.018 7.297</vector3>
                     <vector3 dictRef="g:coupling.g">-1.527 -1.077 2.604</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.427 -1.007 2.434</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3353 0.7787 -0.5303 0.9038 0.4248 0.0522 -0.2659 0.4617 0.8462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.846 -3.129 6.975</vector3>
                     <vector3 dictRef="g:coupling.g">-1.372 -1.116 2.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.283 -1.044 2.327</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">-0.0717 0.829 0.5547 0.8258 -0.2626 0.4992 -0.5595 -0.4938 0.6657</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0095 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.365 0.758</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.13 0.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.122 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.692 -0.0733 0.7182 0.165 0.9846 -0.0584 0.7028 -0.1589 -0.6934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0609 0.0138 0.0472</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.177 1.845 6.331</vector3>
                     <vector3 dictRef="g:coupling.g">-2.918 0.658 2.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.727 0.616 2.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2686 0.9632 0.0085 0.7722 -0.21 -0.5997 0.5758 -0.1676 0.8002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5486 -0.5397 1.0883</vector3>
                     <vector3 dictRef="g:coupling.mhz">39.696 39.049 -78.745</vector3>
                     <vector3 dictRef="g:coupling.g">14.165 13.934 -28.098</vector3>
                     <vector3 dictRef="g:coupling.ten">13.241 13.025 -26.267</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6459 -0.5885 -0.4863 0.5899 -0.0196 0.8072 0.4846 0.8082 -0.3345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0016 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.687 -0.216 0.903</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.077 0.322</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.072 0.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8341 -0.1102 -0.5404 0.4949 -0.2831 0.8216 0.2435 0.9527 0.1816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.001 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.695 -0.129 0.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.046 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.043 0.275</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">0.7532 -0.4765 0.4535 -0.3847 0.2401 0.8913 0.5336 0.8458 0.0025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 4.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.689 0.058 0.631</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 0.021 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 0.019 0.211</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">0.399 -0.0564 0.9152 0.9012 -0.1602 -0.4027 0.1693 0.9855 -0.0131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -8.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.106 0.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.038 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.035 0.16</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">0.6689 0.0315 0.7427 0.7275 0.1775 -0.6627 -0.1527 0.9836 0.0958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0041 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.667 -2.174 4.841</vector3>
                     <vector3 dictRef="g:coupling.g">-0.952 -0.776 1.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.89 -0.725 1.615</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8529 -0.5207 0.0375 0.0495 0.1521 0.9871 0.5197 0.8401 -0.1555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.1 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.036 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.033 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0995 0.3476 0.9324 0.6968 -0.6446 0.3147 0.7103 0.681 -0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0029 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.795 -1.557 3.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.64 -0.556 1.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.599 -0.519 1.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8337 -0.3405 -0.4348 0.4997 0.8001 0.3317 0.235 -0.4938 0.8372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.001 0.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.0 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.0 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5428 -0.0662 0.8373 0.8395 0.0121 -0.5433 0.0258 0.9977 0.0622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.538 -0.491 1.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 -0.175 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.164 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4216 -0.1586 0.8928 0.6494 -0.6344 -0.4194 0.6329 0.7566 -0.1644</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.333 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.119 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.111 0.251</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">0.9228 -0.2789 -0.266 0.2543 -0.078 0.964 0.2896 0.9571 0.0011</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.375 -0.308 0.683</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.11 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.103 0.228</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">0.5932 0.0378 0.8042 -0.3306 0.9223 0.2004 0.7341 0.3847 -0.5596</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.081 0.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.029 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.027 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.6124 -0.1593 0.7744 -0.2758 0.8749 0.3981 0.7409 0.4573 -0.4918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0021 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.268 0.153 -0.421</vector3>
                     <vector3 dictRef="g:coupling.g">0.096 0.055 -0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">0.089 0.051 -0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4983 0.1393 0.8558 -0.6648 0.695 0.2739 0.5566 0.7054 -0.4389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.151 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.054 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.05 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.155 0.632 0.7593 0.9193 -0.1891 0.3451 0.3617 0.7515 -0.5517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.135 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.048 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.045 0.098</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">0.7736 -0.5537 0.3081 -0.0656 0.4137 0.9081 0.6302 0.7227 -0.2837</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.08 0.179</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.028 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.027 0.06</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">0.8222 0.0812 0.5634 -0.4897 0.6055 0.6274 0.2902 0.7917 -0.5376</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.09 -0.067 0.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.024 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.022 0.052</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">0.8879 0.1509 0.4346 -0.3935 0.7386 0.5474 -0.2384 -0.6571 0.7151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.779 -0.707 1.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.278 -0.252 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.236 0.496</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7765 -0.3158 0.5452 -0.3363 0.524 0.7825 0.5328 0.791 -0.3007</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.055 0.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.018 0.04</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">0.3168 -0.128 0.9398 -0.5812 0.7569 0.299 0.7496 0.6409 -0.1654</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.335 0.687</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.12 0.245</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.112 0.229</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">0.4869 0.159 0.8588 0.797 -0.4833 -0.3624 0.3574 0.8609 -0.3621</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.055 0.11</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.019 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.037</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">0.3063 0.5073 0.8055 0.945 -0.2638 -0.1932 0.1144 0.8204 -0.5602</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.257 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.7233 -0.3664 0.5853 -0.4135 0.449 0.7921 0.553 0.815 -0.1733</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.166 0.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.059 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.055 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.0856 0.7742 0.7193 -0.4452 -0.5333 0.299 0.8913 -0.3408</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.151 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.05 0.102</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">0.6397 -0.5833 0.5005 0.311 0.7919 0.5255 0.7029 0.1805 -0.688</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.154 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.055 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.051 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1782 0.9817 0.0678 0.8294 0.1127 0.5472 -0.5295 -0.1538 0.8343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.13 0.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.046 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.043 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.501 0.418 0.7578 -0.3109 0.9041 -0.2932 0.8077 0.0887 -0.5829</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.08 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.027 0.06</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">0.869 -0.1031 0.4839 0.0464 0.9907 0.1277 -0.4926 -0.0885 0.8658</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.065 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.023 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.022 0.05</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">0.8814 0.2269 0.4143 -0.3162 0.935 0.1607 -0.3509 -0.2727 0.8959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.733 -0.67 1.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.239 0.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.224 0.468</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6538 0.1142 0.748 -0.0831 0.9934 -0.0791 0.7521 0.0104 -0.659</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.064 -0.055 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.04</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">0.3709 -0.6388 0.6741 0.2064 0.7644 0.6109 0.9055 0.0874 -0.4153</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.359 -0.343 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.122 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.114 0.234</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">0.7881 -0.0161 0.6153 0.0446 0.9985 -0.031 -0.6139 0.0519 0.7877</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.054 -0.053 0.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.019 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.018 0.036</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">0.2944 0.9481 0.1198 0.8909 -0.3176 0.3247 -0.3459 -0.0112 0.9382</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.242 0.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.081 0.165</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">0.5004 0.6373 0.5861 -0.321 0.7652 -0.558 0.8041 -0.0911 -0.5875</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.168 -0.166 0.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.059 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.055 0.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT109141S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct 22 18:41:54 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.34711 -10.34143 -10.33838 -10.31348 -10.31305 -10.31282 -10.31178 -10.31111 -10.31077 -10.31014 -10.30990 -10.30987 -10.30942 -10.30852 -10.30762 -10.30709 -10.30684 -10.30675 -10.30657 -10.30636 -10.30576 -6.74490 -4.89761 -4.89624 -4.89618 -1.13156 -1.07168 -1.03465 -0.95898 -0.95838 -0.95665 -0.88128 -0.86013 -0.84483 -0.84450 -0.84394 -0.84295 -0.83583 -0.79357 -0.76369 -0.71740 -0.70201 -0.69806 -0.69737 -0.69215 -0.68316 -0.64432 -0.63440 -0.62023 -0.61490 -0.59743 -0.57846 -0.56952 -0.55498 -0.55014 -0.54581 -0.54398 -0.53441 -0.53137 -0.52540 -0.51773 -0.51156 -0.50980 -0.50817 -0.50564 -0.49661 -0.49065 -0.48772 -0.47065 -0.46790 -0.46532 -0.45840 -0.45092 -0.43490 -0.43171 -0.42871 -0.42741 -0.42590 -0.42272 -0.38069 -0.35206 -0.35174 -0.34995 -0.34470 -0.34106 -0.33828 -0.33773 -0.33375 -0.33266 -0.29869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="368">0.01938 0.02509 0.04882 0.05120 0.05531 0.05885 0.12211 0.13353 0.14756 0.15748 0.15938 0.16963 0.17502 0.17685 0.18542 0.19480 0.19820 0.20003 0.20381 0.20486 0.21411 0.22266 0.22491 0.23071 0.23878 0.24022 0.24501 0.24780 0.25396 0.25428 0.26176 0.26535 0.27635 0.28279 0.30207 0.30931 0.32727 0.33252 0.34527 0.35522 0.36110 0.36651 0.36961 0.37141 0.37337 0.37470 0.38261 0.38724 0.39212 0.39861 0.40062 0.41525 0.41914 0.42284 0.44864 0.45398 0.46277 0.48360 0.48643 0.49285 0.49882 0.50042 0.50916 0.51422 0.52376 0.52743 0.53153 0.53664 0.53866 0.54490 0.54970 0.55609 0.55976 0.56276 0.56563 0.56647 0.56844 0.57328 0.57564 0.58384 0.58614 0.58814 0.60138 0.61438 0.62083 0.62269 0.62583 0.62870 0.64102 0.64846 0.65250 0.66063 0.66656 0.67338 0.68278 0.69159 0.69320 0.71068 0.71507 0.72087 0.72641 0.72692 0.72960 0.73679 0.73790 0.74140 0.74448 0.74536 0.74726 0.75202 0.75338 0.75418 0.75965 0.76230 0.76903 0.77357 0.78251 0.79266 0.79451 0.79576 0.79736 0.80988 0.81144 0.81566 0.81677 0.81784 0.82650 0.83180 0.83304 0.83655 0.84385 0.84982 0.85488 0.85930 0.86281 0.87254 0.88215 0.88979 0.89755 0.90874 0.91245 0.92012 0.92889 0.94113 0.95702 0.96533 0.98106 0.98849 0.99564 1.00266 1.03094 1.04700 1.05671 1.06173 1.07286 1.08092 1.09111 1.12085 1.12195 1.13495 1.14639 1.16954 1.17817 1.19157 1.20019 1.22019 1.23387 1.24694 1.25826 1.26495 1.27785 1.28265 1.28882 1.29962 1.31430 1.31737 1.32322 1.32461 1.32859 1.33063 1.33365 1.33564 1.34020 1.36045 1.36821 1.36920 1.37503 1.37953 1.38882 1.39700 1.40138 1.40351 1.40575 1.43554 1.44350 1.46015 1.47778 1.50107 1.53403 1.56709 1.58396 1.60764 1.61245 1.62904 1.64660 1.66155 1.68191 1.71130 1.73027 1.74360 1.75581 1.75961 1.76263 1.76902 1.77580 1.78427 1.78603 1.79508 1.79776 1.80561 1.81505 1.81674 1.82753 1.83136 1.83416 1.83502 1.83700 1.83985 1.84149 1.84444 1.84950 1.85002 1.85404 1.85514 1.85948 1.87587 1.87914 1.89309 1.89610 1.90842 1.91405 1.91920 1.92381 1.92816 1.93338 1.95042 1.96472 1.96709 1.98079 1.99104 1.99719 2.00902 2.02684 2.03287 2.03522 2.05759 2.06088 2.06348 2.06451 2.06670 2.06981 2.07278 2.07671 2.07888 2.08381 2.09254 2.12518 2.12597 2.16043 2.18108 2.19247 2.19333 2.19857 2.21533 2.22828 2.23376 2.23546 2.23841 2.24494 2.26128 2.27158 2.29853 2.31961 2.32896 2.35606 2.36011 2.37251 2.37286 2.37561 2.37900 2.38176 2.38404 2.38594 2.38697 2.38964 2.41004 2.41810 2.42378 2.43241 2.43583 2.43880 2.44078 2.44998 2.45868 2.47983 2.49714 2.55551 2.60262 2.60448 2.60843 2.61476 2.62678 2.68062 2.68561 2.68784 2.69219 2.69879 2.70477 2.71748 2.71919 2.72318 2.72467 2.72825 2.74077 2.78192 2.79853 2.80633 2.81261 2.81406 2.81527 2.82238 2.82329 2.82359 2.83082 2.86472 2.88252 2.89778 2.91882 2.94198 2.95218 2.95329 2.96012 2.96206 2.96899 2.97605 2.98455 2.99155 2.99540 3.03768 3.09372 3.11667 3.11734 3.13718 3.15271 3.19313 3.20382 3.21131 3.21515 3.23603 3.29513 3.29762 3.33949 3.48665 3.49920 3.69411 3.69472 3.70882 3.74281</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="94">-77.30225 -19.24092 -19.19836 -14.45305 -10.38467 -10.34780 -10.34212 -10.32917 -10.31348 -10.31306 -10.31282 -10.31174 -10.31111 -10.31077 -10.31014 -10.30990 -10.30987 -10.30942 -10.30849 -10.30762 -10.30709 -10.30684 -10.30677 -10.30659 -10.30636 -10.30576 -6.74491 -4.89763 -4.89625 -4.89619 -1.11858 -1.06951 -1.03269 -0.95883 -0.95809 -0.95665 -0.87320 -0.85914 -0.84480 -0.84443 -0.84367 -0.84293 -0.82798 -0.79125 -0.75778 -0.71635 -0.70182 -0.69785 -0.69735 -0.69211 -0.67979 -0.64285 -0.63078 -0.61799 -0.61478 -0.59033 -0.57120 -0.56795 -0.55260 -0.54977 -0.54577 -0.54313 -0.53299 -0.53050 -0.52221 -0.51599 -0.51141 -0.50948 -0.50718 -0.49195 -0.48952 -0.48687 -0.48565 -0.47022 -0.46636 -0.46523 -0.44801 -0.44590 -0.43427 -0.42876 -0.42831 -0.42703 -0.42518 -0.42229 -0.37692 -0.35192 -0.35117 -0.34197 -0.34102 -0.33935 -0.33772 -0.33382 -0.33257 -0.32677</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="369">-0.04541 0.02247 0.04094 0.04913 0.05124 0.05581 0.05886 0.13293 0.13736 0.14873 0.15808 0.16050 0.17083 0.17689 0.17865 0.18577 0.19497 0.19815 0.20013 0.20415 0.20634 0.21455 0.22303 0.22531 0.23169 0.23881 0.24082 0.24553 0.24808 0.25426 0.25761 0.26266 0.26720 0.27908 0.28546 0.30211 0.30964 0.32746 0.33347 0.34655 0.35571 0.36225 0.36738 0.36969 0.37152 0.37394 0.37637 0.38315 0.38762 0.39235 0.39888 0.40234 0.41581 0.42043 0.42560 0.44934 0.45402 0.46548 0.48377 0.48671 0.49301 0.49912 0.50239 0.50975 0.51571 0.52413 0.52821 0.53267 0.53777 0.54024 0.54653 0.55022 0.55619 0.56137 0.56395 0.56646 0.56756 0.57199 0.57515 0.57713 0.58491 0.58690 0.58984 0.60333 0.61534 0.62368 0.62501 0.62780 0.62952 0.64488 0.65313 0.65532 0.66125 0.66679 0.67577 0.68304 0.69467 0.69632 0.71189 0.71532 0.72193 0.72725 0.72785 0.73019 0.73744 0.73917 0.74210 0.74473 0.74604 0.74820 0.75248 0.75371 0.75450 0.76092 0.76359 0.77000 0.77397 0.78345 0.79339 0.79474 0.79749 0.79817 0.81022 0.81226 0.81583 0.81711 0.81802 0.82671 0.83184 0.83331 0.83684 0.84562 0.85087 0.85560 0.86057 0.86352 0.87640 0.88281 0.89009 0.89910 0.90949 0.91335 0.92163 0.93084 0.94245 0.95822 0.96603 0.98146 0.98934 0.99595 1.00462 1.03239 1.04731 1.05715 1.06222 1.07300 1.08262 1.09180 1.12209 1.12954 1.13505 1.15419 1.17205 1.17858 1.19292 1.20085 1.22274 1.23491 1.24868 1.26027 1.26534 1.27817 1.28364 1.28932 1.30101 1.31595 1.31780 1.32339 1.32494 1.32912 1.33087 1.33389 1.33640 1.34122 1.36102 1.36848 1.36955 1.37559 1.38039 1.38898 1.39712 1.40227 1.40377 1.40600 1.43790 1.44464 1.46118 1.47799 1.50315 1.53634 1.57539 1.59034 1.60834 1.61292 1.62956 1.64976 1.67464 1.68577 1.71454 1.73567 1.74416 1.75653 1.76024 1.76370 1.77001 1.77610 1.78476 1.78705 1.79644 1.79825 1.80984 1.81620 1.81953 1.82800 1.83211 1.83514 1.83527 1.83726 1.84054 1.84232 1.84485 1.85014 1.85086 1.85429 1.85627 1.86058 1.87805 1.88084 1.89378 1.89672 1.90912 1.91507 1.92200 1.92500 1.92891 1.93537 1.95156 1.96768 1.96772 1.98436 1.99243 1.99956 2.01262 2.02749 2.03288 2.03530 2.05783 2.06304 2.06358 2.06497 2.06700 2.07004 2.07314 2.07704 2.07909 2.08802 2.10951 2.12566 2.12768 2.16164 2.18551 2.19258 2.19419 2.19885 2.21770 2.22830 2.23381 2.23581 2.23930 2.24535 2.26223 2.27333 2.30039 2.32010 2.33015 2.35751 2.36054 2.37282 2.37463 2.37878 2.37962 2.38337 2.38536 2.38621 2.38713 2.39548 2.41443 2.42212 2.42386 2.43343 2.43851 2.43950 2.44537 2.45103 2.46277 2.49083 2.49727 2.55775 2.60386 2.60832 2.61129 2.61493 2.62927 2.68352 2.68603 2.68864 2.69254 2.69934 2.70630 2.71881 2.72129 2.72320 2.72589 2.72922 2.74372 2.78290 2.79904 2.81406 2.81457 2.81546 2.82170 2.82298 2.82460 2.82775 2.83773 2.86688 2.88395 2.89795 2.92029 2.94643 2.95223 2.95410 2.96044 2.96223 2.96917 2.97613 2.98532 2.99187 2.99621 3.04006 3.09640 3.11673 3.11775 3.13825 3.15845 3.19377 3.20387 3.21217 3.23005 3.23737 3.29514 3.29763 3.34245 3.48669 3.50236 3.69411 3.69472 3.71569 3.74365</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.95912046e-01 6.10069928e-01 2.14369489e+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">0.7521 1.5506 5.4487</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7148</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.1029 -118.7517 -142.3792</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0829 2.9429 11.8460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.3583 21.9929 -1.6346 4.0829 2.9429 11.8460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.4296 -800.3294 -616.8803 17.2773 -296.8139 -216.0048 -55.6210 -290.9734 -180.9476 -35.9974</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4978.6868 -10030.5519 -5314.4585 -1796.3104 1334.6898 -1253.6351 -545.0616 1431.4950 -91.7387 -2417.1823 -1790.5016 -2884.6162 -137.3509 324.0439 -908.8524</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">-1395.1198597</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.765151</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750095</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.328E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.063E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.1358995,16.3511649,-1.2152655,3.0355681,2.1879648,8.8071753</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H19N1O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.295912 0.6100699 2.1436949</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.11408485"
                        y3="1.28213333"
                        z3="0.29539892">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001513 -0.000001711 -0.000002899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006899 0.000003373 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005447 -0.000000875 0.000003591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002989 0.000001774 -0.000001801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000500 -0.000002234 -0.000001612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001159 0.000001426 0.000003482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003564 0.000000028 0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002589 0.000007273 0.000002787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000799 -0.000007197 -0.000014382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000053 0.000005023 0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001543 -0.000005110 0.000010171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003885 0.000005224 -0.000003879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001613 0.000003059 0.000001059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001722 -0.000001759 0.000003020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001168 0.000000684 0.000004063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002746 -0.000000219 0.000001007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001531 -0.000001411 -0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004709 0.000000002 0.000003386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002606 -0.000000554 0.000004329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001401 0.000000055 0.000002064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002947 -0.000000188 0.000002894</array>
                     </property>
                     <property dictRef="cc:force">
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                        inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
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                        id="a16"
                        x3="4.572148"
                        y3="6.474347"
                        z3="-0.946721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="4.902252"
                        y3="4.375724"
                        z3="-1.359062">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.671509"
                        y3="7.427845"
                        z3="-0.466959">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.698446"
                        y3="7.773492"
                        z3="0.342908">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="5.559705"
                        y3="6.781799"
                        z3="-1.29836">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="3.952352"
                        y3="8.483425"
                        z3="-0.442823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a22"
                        x3="-1.307042"
                        y3="1.107878"
                        z3="1.665536">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="-2.325453"
                        y3="1.325402"
                        z3="0.582411">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.014499"
                        y3="-0.655397"
                        z3="1.977868">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="0.066448"
                        y3="-1.115253"
                        z3="2.741867">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.919273"
                        y3="-1.571523"
                        z3="1.430588">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.232863"
                        y3="-2.481168"
                        z3="2.960234">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="0.783889"
                        y3="-0.404808"
                        z3="3.159171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.750109"
                        y3="-2.937927"
                        z3="1.652343">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.751811"
                        y3="-1.203793"
                        z3="0.826342">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.675927"
                        y3="-3.392044"
                        z3="2.417499">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="1.07756"
                        y3="-2.837722"
                        z3="3.554056">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.458303"
                        y3="-3.650531"
                        z3="1.223424">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.542702"
                        y3="-4.462722"
                        z3="2.590178">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.786426"
                        y3="1.923289"
                        z3="3.214914">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.912065"
                        y3="2.04107"
                        z3="4.303584">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.082035"
                        y3="2.443113"
                        z3="3.303527">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.33668"
                        y3="2.669798"
                        z3="5.472006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.104314"
                        y3="1.646116"
                        z3="4.234937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.503942"
                        y3="3.071388"
                        z3="4.475113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.752142"
                        y3="2.354361"
                        z3="2.445311">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-2.632555"
                        y3="3.183603"
                        z3="5.558345">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.653136"
                        y3="2.761968"
                        z3="6.319084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.516376"
                        y3="3.476338"
                        z3="4.541099">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.96301"
                        y3="3.676665"
                        z3="6.475721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C22H19NO2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.2146609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H19NO2P/c24-22(18-10-4-1-5-11-18)19-16-23(17-19)26(25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15H,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.1141,1.2821,.2954;1.537,2.708,.1638;.5521,3.124,1.2141;.5646,.8926,-.5825;1.9089,.5631,.5575;-.3022,3.7122,.8276;.9665,3.6462,2.0943;.2527,1.6913,1.431;2.6269,3.257,-.5883;3.316,2.4901,-1.2696;2.951,4.7201,-.5235;2.0514,5.6835,-.0481;4.2112,5.1309,-.9795;2.4107,7.0306,-.023;1.0527,5.3994,.2854;4.5721,6.4743,-.9467;4.9023,4.3757,-1.3591;3.6715,7.4278,-.467;1.6984,7.7735,.3429;5.5597,6.7818,-1.2984;3.9524,8.4834,-.4428;-1.307,1.1079,1.6655;-2.3255,1.3254,.5824;-1.0145,-.6554,1.9779;.0664,-1.1153,2.7419;-1.9193,-1.5715,1.4306;.2329,-2.4812,2.9602;.7839,-.4048,3.1592;-1.7501,-2.9379,1.6523;-2.7518,-1.2038,.8263;-.6759,-3.392,2.4175;1.0776,-2.8377,3.5541;-2.4583,-3.6505,1.2234;-.5427,-4.4627,2.5902;-1.7864,1.9233,3.2149;-.9121,2.0411,4.3036;-3.082,2.4431,3.3035;-1.3367,2.6698,5.472;.1043,1.6461,4.2349;-3.5039,3.0714,4.4751;-3.7521,2.3544,2.4453;-2.6326,3.1836,5.5583;-.6531,2.762,6.3191;-4.5164,3.4763,4.5411;-2.963,3.6767,6.4757;</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">int2</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="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 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="45">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 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="45">0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 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="45">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 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/share/sw/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "int2_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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4931 1.1065 1.1034 1.4829 1.4987 1.4335 1.1069 1.1041 1.4796 1.6817 1.2357 1.4999 1.4012 1.4018 1.3944 1.0905 1.3914 1.0917 1.3945 1.0923 1.3966 1.0924 1.0926 1.5025 1.8145 1.8153 1.4013 1.3991 1.3932 1.0925 1.3946 1.0925 1.3965 1.0924 1.3948 1.0924 1.0927 1.4013 1.3988 1.3931 1.0926 1.3948 1.0925 1.3967 1.0924 1.3947 1.0924 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">114.0115 116.0523 88.1959 108.469 114.6 114.6035 90.9841 128.853 139.5547 114.2061 116.3135 88.1034 108.461 114.1748 114.6522 92.1442 123.3575 122.9581 118.3947 121.0069 120.5767 123.1327 117.7793 119.0827 120.3233 120.8357 118.8249 120.5634 118.6458 120.7907 120.1618 119.6751 120.1627 119.9999 119.9078 120.0922 119.8641 120.0402 120.0953 118.5452 102.2164 102.0142 111.9657 111.7924 109.4009 122.4885 117.6931 119.8177 119.9553 120.0937 119.9488 120.0617 119.2603 120.6772 120.055 119.8394 120.1054 119.976 119.8732 120.1505 120.133 119.8925 119.9742 122.4173 117.7487 119.8338 119.957 120.0833 119.9585 120.0521 119.2213 120.726 120.0438 119.85 120.1061 119.976 119.8723 120.1516 120.1365 119.9014 119.9619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">110.5382 -77.0636 -122.3194 50.0788 -5.6877 166.7105 5.7646 138.33 -109.9151 22.6503 123.7251 -103.7095 -110.0441 122.3931 5.7004 79.0934 -48.4694 -165.162 2.4449 -175.8717 170.6804 -7.6363 -5.743 -138.5912 110.0307 -22.8175 -123.9596 103.1922 -58.7073 64.897 178.0731 59.9922 -176.4036 -63.2274 -17.538 163.3079 164.182 -14.9721 -179.5186 -0.9971 -0.3751 178.1465 179.9522 -0.1137 0.7628 -179.3031 -0.2342 179.5572 -178.7852 1.0062 -0.5397 179.5738 179.5276 -0.3588 0.4637 -179.766 -179.3267 0.4436 -0.0782 -179.8484 179.808 0.0379 39.1625 -141.1581 167.0793 -13.2413 -68.4181 111.2613 -42.2594 137.8779 -169.9388 10.1985 65.4576 -114.4051 179.321 -1.2191 -0.3518 179.1081 -179.2778 1.0503 0.4105 -179.2614 0.0528 179.8509 -179.4079 0.3902 -0.1697 -179.9902 179.4975 -0.3229 0.1893 179.9817 -179.6083 0.1841 -0.1308 -179.923 179.6891 -0.1031 -179.5891 0.8022 0.2708 -179.3379 179.5651 -0.7254 -0.3012 179.4083 -0.0556 -179.9092 179.5536 -0.3001 0.1163 179.9973 -179.5888 0.2923 -0.1302 -179.9733 179.723 -0.1201 0.0999 179.9429 -179.7808 0.0622</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="129">0.00164 0.00224 0.00397 0.00489 0.00551 0.00570 0.00858 0.01256 0.01361 0.01596 0.01806 0.01834 0.01838 0.01858 0.01871 0.01886 0.01922 0.02048 0.02174 0.02226 0.02351 0.02527 0.02554 0.02565 0.02668 0.02678 0.02685 0.02853 0.02871 0.02881 0.03021 0.03024 0.03038 0.03059 0.03075 0.03085 0.04347 0.05044 0.05183 0.05612 0.06166 0.06323 0.06520 0.07442 0.07797 0.07957 0.09111 0.09156 0.10740 0.10744 0.10784 0.11150 0.11163 0.11226 0.11398 0.11522 0.11652 0.12151 0.12169 0.12180 0.12306 0.12378 0.12399 0.12883 0.13006 0.16576 0.17228 0.18395 0.18418 0.18476 0.19277 0.19309 0.19394 0.19424 0.19520 0.19667 0.20098 0.20506 0.21674 0.23098 0.24016 0.24474 0.24646 0.25719 0.28595 0.28767 0.29050 0.30754 0.31339 0.31476 0.32707 0.32893 0.33352 0.33752 0.34833 0.34868 0.36368 0.36372 0.36383 0.36403 0.36410 0.36449 0.36538 0.36552 0.36598 0.36603 0.36624 0.36689 0.36699 0.36832 0.37370 0.42290 0.42681 0.43025 0.43261 0.43337 0.43404 0.47445 0.48846 0.48985 0.49047 0.49059 0.49115 0.49277 0.52597 0.52642 0.52733 0.60342 0.77495</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 62.82 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">0.00031085 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.355577e-09</scalar>
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                  <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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">114.0115 116.0523 88.1959 108.469 114.6 114.6035 90.9841 128.853 139.5547 114.2061 116.3135 88.1034 108.461 114.1748 114.6522 92.1442 123.3575 122.9581 118.3947 121.0069 120.5767 123.1327 117.7793 119.0827 120.3233 120.8357 118.8249 120.5634 118.6458 120.7907 120.1618 119.6751 120.1627 119.9999 119.9078 120.0922 119.8641 120.0402 120.0953 118.5452 102.2164 102.0142 111.9657 111.7924 109.4009 122.4885 117.6931 119.8177 119.9553 120.0937 119.9488 120.0617 119.2603 120.6772 120.055 119.8394 120.1054 119.976 119.8732 120.1505 120.133 119.8925 119.9742 122.4173 117.7487 119.8338 119.957 120.0833 119.9585 120.0521 119.2213 120.726 120.0438 119.85 120.1061 119.976 119.8723 120.1516 120.1365 119.9014 119.9619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">110.5382 -77.0636 -122.3194 50.0788 -5.6877 166.7105 5.7646 138.33 -109.9151 22.6503 123.7251 -103.7095 -110.0441 122.3931 5.7004 79.0934 -48.4694 -165.162 2.4449 -175.8717 170.6804 -7.6363 -5.743 -138.5912 110.0307 -22.8175 -123.9596 103.1922 -58.7073 64.897 178.0731 59.9922 -176.4036 -63.2274 -17.538 163.3079 164.182 -14.9721 -179.5186 -0.9971 -0.3751 178.1465 179.9522 -0.1137 0.7628 -179.3031 -0.2342 179.5572 -178.7852 1.0062 -0.5397 179.5738 179.5276 -0.3588 0.4637 -179.766 -179.3267 0.4436 -0.0782 -179.8484 179.808 0.0379 39.1625 -141.1581 167.0793 -13.2413 -68.4181 111.2613 -42.2594 137.8779 -169.9388 10.1985 65.4576 -114.4051 179.321 -1.2191 -0.3518 179.1081 -179.2778 1.0503 0.4105 -179.2614 0.0528 179.8509 -179.4079 0.3902 -0.1697 -179.9902 179.4975 -0.3229 0.1893 179.9817 -179.6083 0.1841 -0.1308 -179.923 179.6891 -0.1031 -179.5891 0.8022 0.2708 -179.3379 179.5651 -0.7254 -0.3012 179.4083 -0.0556 -179.9092 179.5536 -0.3001 0.1163 179.9973 -179.5888 0.2923 -0.1302 -179.9733 179.723 -0.1201 0.0999 179.9429 -179.7808</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">-0.0336305679</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="1035">0.000000 1.493076 0.000000 2.133627 1.498742 0.000000 1.106514 2.190479 2.864828 0.000000 1.103381 2.212194 2.971563 1.793146 0.000000 2.862588 2.198150 1.106898 3.269569 3.857303 0.000000 2.974329 2.220888 1.104108 3.861227 3.571457 1.793957 0.000000 1.482862 2.070929 1.479631 2.188453 2.186028 2.180817 2.184308 0.000000 2.640028 1.433541 2.751619 3.137401 3.014222 3.285122 3.178829 3.487962 0.000000 2.959185 2.294972 3.769576 3.254816 3.005258 4.356971 4.262912 4.161105 1.235732 0.000000 3.983005 2.553475 3.364741 4.510840 4.419824 3.663995 3.456033 4.502691 1.499948 2.379628 0.000000 4.513119 3.027026 3.223662 5.044615 5.158008 3.192542 3.149177 4.621730 2.551619 3.645351 1.401207 0.000000 5.102068 3.785418 4.714793 5.605231 5.341172 5.064599 4.709694 5.771625 2.484906 2.803486 1.401787 2.416168 0.000000 5.901464 4.413952 4.499588 6.433940 6.512828 4.369810 4.245306 5.939614 3.821813 4.794716 2.425041 1.394445 2.786695 0.000000 4.117701 2.737290 2.508094 4.615433 4.918984 2.230811 2.520543 3.962605 2.798410 4.000478 2.172346 1.090517 3.412959 2.144769 0.000000 6.360829 4.962937 5.661709 6.881016 6.655683 5.876860 5.499725 6.869400 3.776727 4.190014 2.425840 2.790577 1.391430 2.415500 3.880725 0.000000 5.163115 4.052821 5.206919 5.616923 5.212416 5.684068 5.286605 6.050518 2.650047 2.465721 2.150398 3.399457 1.091738 3.878317 4.309398 2.164073 0.000000 6.700103 5.218323 5.574936 7.237066 7.161054 5.592202 5.308289 6.942510 4.301370 5.015141 2.802547 2.417261 2.414501 1.394496 3.396881 1.396596 3.409694 0.000000 6.517781 5.071225 4.867335 7.034798 7.216633 4.553226 4.542850 6.345647 4.704025 5.755903 3.412147 2.155381 3.878926 1.092272 2.461049 3.407211 4.970503 2.160633 0.000000 7.249133 5.908968 6.690910 7.755349 7.446105 6.950159 6.514581 7.843902 4.639999 4.842893 3.414157 3.883025 2.155307 3.406588 4.973154 1.092449 2.495020 2.161917 4.311210 0.000000 7.775560 6.289469 6.559779 8.313628 8.240601 6.517689 6.225031 7.958116 5.393829 6.083428 3.895113 3.407244 3.405032 2.159573 4.295297 2.162049 4.314512 1.092568 2.490275 2.492199 0.000000 2.787381 3.592232 2.779369 2.933155 3.444830 2.914470 3.434497 1.681717 5.017433 5.647819 5.997557 5.928873 7.323441 7.193822 5.088240 8.377812 7.640834 8.323189 7.430525 9.387772 9.300811 0.000000 3.451763 4.123766 3.451711 3.145966 4.302512 3.138520 4.302160 2.738747 5.443124 6.050794 6.370854 6.208608 7.723351 7.439527 5.300700 8.742241 8.081677 8.620008 7.604406 9.771657 9.575972 1.502544 0.000000 3.334006 4.594927 4.161891 3.383155 3.471101 4.572324 4.737258 2.722467 5.928925 6.260461 7.132860 7.327030 8.338836 8.649260 6.618013 9.518251 8.453120 9.657880 9.004406 10.453024 10.679299 1.814462 2.754899 0.000000 3.581928 4.840046 4.532225 3.915534 3.314060 5.206186 4.888864 3.103202 6.063239 6.296834 7.282462 7.612265 8.369164 8.915979 7.031884 9.566036 8.387697 9.812112 9.350305 10.433731 10.834072 2.826177 4.042430 1.401288 0.000000 4.316627 5.644900 5.310596 4.036649 4.469229 5.558414 5.999394 3.919614 6.932425 7.155123 8.192816 8.401633 9.397597 9.739492 7.664041 10.607835 9.470222 10.763185 10.079694 11.539508 11.793542 2.758482 3.045745 1.399078 2.422957 0.000000 4.694713 6.037225 5.879511 4.903441 4.224912 6.572058 6.231604 4.443928 7.158943 7.218791 8.448819 8.889234 9.449512 10.203732 8.362410 10.690881 9.352886 11.034422 10.684399 11.502757 12.068044 4.114463 5.166140 2.419586 1.393235 2.792662 0.000000 3.340059 4.385061 4.036009 3.966328 2.995187 4.854416 4.192629 2.768128 5.554225 5.865681 6.672538 6.997170 7.714917 8.249718 6.482244 8.861830 7.760724 9.101517 8.697835 9.712122 10.100208 2.981805 4.393328 2.166211 1.092519 3.414134 2.157424 0.000000 5.277672 6.700547 6.499162 5.002586 5.181165 6.855692 7.136245 5.048750 7.909244 7.979143 9.245527 9.574510 10.371644 10.931159 8.901399 11.632583 10.334988 11.888424 11.328797 12.514516 12.936579 4.070016 4.433030 2.420131 2.794474 1.394579 2.418964 3.886949 0.000000 4.626757 5.842523 5.458567 4.168787 4.991660 5.492477 6.241455 4.215933 7.129562 7.406480 8.332849 8.442127 9.585097 9.755904 7.639945 10.758158 9.720683 10.836827 10.031457 11.720296 11.848998 2.852267 2.576453 2.155227 3.408762 1.092455 3.885031 4.310643 2.166312 0.000000 5.436487 6.869253 6.739060 5.375647 5.077823 7.289542 7.234571 5.260788 8.009598 8.008120 9.360052 9.791953 10.395449 11.140668 9.209945 11.670730 10.281864 12.012090 11.602188 12.497912 13.062510 4.605764 5.323794 2.792337 2.416633 2.415409 1.396480 3.406570 1.394832 3.410209 0.000000 5.252941 6.516109 6.425998 5.593739 4.608264 7.227620 6.647163 5.069509 7.530315 7.527569 8.789567 9.302405 9.688796 10.580935 8.861975 10.917132 9.528946 11.326032 11.103821 11.669223 12.345357 4.982028 6.143515 3.409343 2.156131 3.885021 1.092368 2.482186 3.409145 4.977372 2.161886 0.000000 6.160712 7.583944 7.413287 5.748038 6.104993 7.682117 8.107397 5.993964 8.766752 8.790057 10.118272 10.444015 11.244999 11.804527 9.752324 12.515987 11.192309 12.773504 12.188608 13.397065 13.824101 4.915621 5.018810 3.409484 3.886859 2.157717 3.409735 4.979322 1.092389 2.496067 2.160902 4.312173 0.000000 6.404242 7.850578 7.787836 6.322341 5.949894 8.366213 8.263072 6.312551 8.929928 8.839088 10.306538 10.799768 11.286319 12.151024 10.252721 12.581368 11.106851 12.980417 12.641119 13.371587 14.035929 5.698312 6.380572 3.885001 3.405821 3.405675 2.159860 4.307001 2.159251 4.314151 1.092665 2.488962 2.489417 0.000000 4.165046 4.579309 3.303560 4.583719 4.750511 3.331975 3.435503 2.719257 5.976704 6.816643 6.651372 6.286098 7.990888 7.360998 5.359674 8.857923 8.466057 8.581688 7.390374 9.896484 9.452407 1.815290 2.752833 2.962393 3.590216 3.926217 4.851972 3.468380 5.106307 4.051652 5.488337 5.566387 5.956922 6.535922 0.000000 4.554867 4.855949 3.586253 5.231999 4.916833 3.904703 3.314573 3.119460 6.159033 7.009877 6.738013 6.402062 7.981648 7.392922 5.593267 8.791828 8.445263 8.531388 7.440590 9.784687 9.364554 2.825978 4.044376 3.562356 3.654972 4.724342 4.854491 3.188771 5.702790 5.099511 5.756023 5.321937 6.653763 6.735836 1.401279 0.000000 5.291893 5.591369 4.246890 5.550121 5.998710 3.932919 4.393180 3.897717 6.957082 7.864485 7.498530 6.934354 8.874727 7.891805 5.911421 9.638566 9.445822 9.201873 7.747980 10.708932 10.000155 2.759795 3.037461 3.953839 4.784389 4.580090 5.946003 4.803838 5.784119 4.421020 6.373654 6.726977 6.469032 7.392404 1.398811 2.422916 0.000000 5.893142 6.036238 4.680091 6.590214 6.254928 4.871013 4.203202 4.451260 7.265159 8.193214 7.650723 7.143736 8.857696 7.953259 6.329379 9.517820 9.407335 9.110009 7.846484 10.502691 9.836529 4.114570 5.166548 4.834224 4.873299 5.887384 5.941795 4.393088 6.797598 6.212045 6.820010 6.311883 7.697730 7.733575 2.419507 1.393129 2.792839 0.000000 4.083146 4.444551 3.392624 4.897727 4.237079 4.005445 3.053872 2.808273 5.676477 6.428617 6.339979 6.199669 7.496757 7.241682 5.530416 8.373944 7.858995 8.262027 7.431950 9.314178 9.134420 2.980511 4.398587 3.412194 3.139403 4.723609 4.321559 2.413584 5.578722 5.281851 5.412478 4.638493 6.609893 6.359384 2.166141 1.092578 3.414022 2.157481 0.000000 6.480556 6.643067 5.204633 6.846919 7.137084 4.895467 5.097380 5.028310 7.953630 8.935925 8.328880 7.625228 9.670513 8.419680 6.613367 10.305321 10.315182 9.741144 8.139394 11.368809 10.443780 4.071297 4.426108 5.130544 5.768863 5.773814 6.862175 5.674604 6.867010 5.670661 7.348972 7.533663 7.539962 8.311722 2.419936 2.794423 1.394757 2.419110 3.886977 0.000000 5.426966 5.771078 4.542533 5.471677 6.230561 4.045048 4.904823 4.184172 7.121096 7.986058 7.703399 7.140087 9.102436 8.120343 6.084741 9.888072 9.667352 9.451568 7.968436 10.969401 10.259920 2.853118 2.562146 4.095343 5.167959 4.449904 6.287111 5.357069 5.713602 4.035118 6.518056 7.177261 6.263047 7.536187 2.154566 3.408426 1.092454 3.885209 4.310061 2.166986 0.000000 6.734352 6.834629 5.386811 7.292542 7.245696 5.299938 5.016641 5.252337 8.090053 9.082220 8.397932 7.721463 9.662987 8.448961 6.804056 10.249518 10.297815 9.698407 8.186906 11.272734 10.366442 4.606472 5.320446 5.493254 5.804940 6.337064 6.859332 5.504981 7.314964 6.454093 7.545359 7.351087 8.094893 8.464265 2.792131 2.416587 2.415484 1.396690 3.406717 1.394740 3.410587 0.000000 6.449633 6.533503 5.257773 7.253265 6.677920 5.584083 4.610206 5.085345 7.662647 8.568311 7.977752 7.509389 9.085359 8.235909 6.802325 9.689029 9.613557 9.301793 8.146164 10.619976 9.983435 4.981879 6.145713 5.536707 5.324202 6.654295 6.289463 4.698783 7.447861 7.092384 7.286614 6.480526 8.387164 8.130995 3.409340 2.156149 3.885203 1.092368 2.482443 3.409261 4.977560 2.162082 0.000000 7.385296 7.509611 6.073077 7.664469 8.101859 5.621777 6.006436 5.966863 8.796911 9.802164 9.108149 8.310694 10.458788 9.024841 7.268020 11.032021 11.150397 10.379620 8.643746 12.105898 11.028588 4.917143 5.009778 5.992039 6.732178 6.473108 7.781150 6.713109 7.559097 6.230307 8.150669 8.493158 8.126185 9.089821 3.409304 3.886833 2.157886 3.409921 4.979379 1.092411 2.497041 2.160849 4.312329 0.000000 7.781572 7.812064 6.351829 8.367456 8.273747 6.243540 5.885467 6.303347 9.017989 10.041091 9.222410 8.469466 10.448224 9.075172 7.577223 10.940671 11.123618 10.309656 8.724939 11.946332 10.899239 5.699016 6.376992 6.541723 6.788355 7.354335 7.777607 6.457335 8.275805 7.468531 8.465611 8.203632 9.029350 9.338359 3.884783 3.405837 3.405676 2.160133 4.307286 2.159028 4.314560 1.092653 2.489322 2.489144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2900480 0.1070933 0.0865490</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=   482   482   482   482   482 MxSgAt=    45 MxSgA2=    45.</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">-1395.11985972100</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1395.11985972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382872517219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.842856200229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.771889483058e+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=  8589443485 LenY=  8589203875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7652</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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">13726 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=     135 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   138 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  0 Test12= 6.96D-14 1.00D-09 XBig12= 2.83D+02 3.43D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   135 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  1 Test12= 6.96D-14 1.00D-09 XBig12= 2.50D+01 7.89D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  2 Test12= 6.96D-14 1.00D-09 XBig12= 6.14D-01 2.30D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  3 Test12= 6.96D-14 1.00D-09 XBig12= 1.02D-02 1.61D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  4 Test12= 6.96D-14 1.00D-09 XBig12= 1.27D-04 1.70D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  5 Test12= 6.96D-14 1.00D-09 XBig12= 1.37D-06 1.97D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">133 vectors produced by pass  6 Test12= 6.96D-14 1.00D-09 XBig12= 1.52D-08 1.49D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  7 Test12= 6.96D-14 1.00D-09 XBig12= 1.20D-10 8.40D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass  8 Test12= 6.96D-14 1.00D-09 XBig12= 1.13D-12 7.91D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 6.96D-14 1.00D-09 XBig12= 1.55D-14 8.83D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 3.04D-16 1.58D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1047 with   138 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      342.18 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">354.340 6.488 394.484 -20.905 24.898 277.713</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.615 -9.211 305.180 -0.225 23.474 244.112</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="45">C C C H H H H N C O C C C C H C H C H H H P O 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="45">13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 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="45">-0.03471 0.15064 -0.03442 0.01769 0.01455 0.01829 0.01485 0.00286 -0.04896 0.09942 -0.00279 0.00062 -0.00119 -0.00020 0.00008 -0.00020 0.00002 0.00038 0.00001 -0.00002 -0.00003 -0.00330 0.00007 0.00019 -0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00019 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-39.02563 169.35330 -38.69560 79.08182 65.01935 81.75540 66.36855 0.92422 -55.04455 -60.26576 -3.13505 0.69340 -1.33692 -0.22339 0.35893 -0.22481 0.10791 0.43271 0.06166 -0.09268 -0.15181 -5.98372 -0.04020 0.21400 -0.06851 -0.02843 0.00951 0.07113 0.00797 -0.00250 -0.00858 -0.00772 -0.00255 -0.00011 0.21058 -0.07132 -0.02772 0.01003 0.05820 0.00745 -0.00152 -0.00700 -0.00746 -0.00288 -0.00068</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-13.92531 60.42947 -13.80755 28.21836 23.20052 29.17236 23.68195 0.32978 -19.64126 -21.50432 -1.11866 0.24742 -0.47705 -0.07971 0.12807 -0.08022 0.03850 0.15440 0.02200 -0.03307 -0.05417 -2.13514 -0.01434 0.07636 -0.02444 -0.01014 0.00339 0.02538 0.00285 -0.00089 -0.00306 -0.00275 -0.00091 -0.00004 0.07514 -0.02545 -0.00989 0.00358 0.02077 0.00266 -0.00054 -0.00250 -0.00266 -0.00103 -0.00024</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="45">-13.01755 56.49018 -12.90746 26.37886 21.68812 27.27066 22.13817 0.30829 -18.36088 -20.10250 -1.04574 0.23129 -0.44595 -0.07451 0.11973 -0.07499 0.03599 0.14434 0.02057 -0.03091 -0.05064 -1.99595 -0.01341 0.07138 -0.02285 -0.00948 0.00317 0.02372 0.00266 -0.00084 -0.00286 -0.00257 -0.00085 -0.00004 0.07024 -0.02379 -0.00925 0.00334 0.01941 0.00248 -0.00051 -0.00234 -0.00249 -0.00096 -0.00023</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="45">-0.003763 0.114630 0.001190 -0.002909 -0.005230 0.006722 -0.004676 -0.000365 -0.005503 -0.000513 -0.001116 -0.003475 -0.001510 -0.000982 -0.004181 -0.000338 0.001720 -0.001512 -0.000944 0.000161 -0.000529 0.000264 0.001644 -0.000071 -0.000594 0.000083 -0.000473 -0.001199 -0.000085 0.000446 -0.000252 -0.000464 -0.000027 -0.000209 0.000562 -0.000112 0.000634 -0.000211 -0.000870 0.000294 0.000958 0.000050 -0.000291 0.000294 0.000004</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="45">0.004392 -0.384052 -0.006365 0.006980 0.011503 -0.002837 -0.002642 -0.002850 0.014194 -0.502234 0.002623 0.005434 0.002223 0.003447 0.008645 0.001019 0.001294 0.000299 0.001915 0.000535 0.001114 -0.000182 -0.000496 0.000618 0.000727 0.000369 0.000545 0.000447 0.000398 0.000159 0.000505 0.000494 0.000312 0.000395 -0.001063 -0.001060 -0.000609 -0.000476 -0.000973 -0.000409 -0.000640 -0.000394 -0.000469 -0.000304 -0.000268</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="45">-0.000629 0.269422 0.005174 -0.004071 -0.006273 -0.003885 0.007318 0.003215 -0.008692 0.502747 -0.001507 -0.001958 -0.000713 -0.002465 -0.004464 -0.000680 -0.003014 0.001213 -0.000971 -0.000696 -0.000585 -0.000082 -0.001147 -0.000546 -0.000133 -0.000452 -0.000072 0.000752 -0.000313 -0.000604 -0.000253 -0.000031 -0.000285 -0.000187 0.000501 0.001172 -0.000025 0.000687 0.001843 0.000115 -0.000318 0.000344 0.000759 0.000011 0.000264</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="45">-0.001901 -0.146103 -0.009024 0.008119 -0.002192 -0.008556 -0.001974 0.008086 0.000056 -0.159408 0.004602 0.002035 0.003926 0.000774 -0.001994 0.001354 0.004466 0.000393 0.000077 0.000984 0.000547 0.000363 0.002841 0.001368 0.000884 0.000943 0.000373 0.000626 0.000566 0.000922 0.000378 0.000135 0.000425 0.000228 0.000479 0.000280 0.000107 0.000084 0.000348 0.000005 0.000162 -0.000038 0.000001 -0.000070 -0.000056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="45">0.010517 0.613801 0.007052 0.002755 -0.000706 -0.005339 -0.004500 -0.010817 -0.053406 0.750096 -0.000250 0.002216 -0.001896 -0.000740 -0.000652 -0.000229 -0.001122 0.001321 -0.000036 -0.000271 0.000032 -0.000619 -0.003642 -0.000913 -0.000617 -0.000381 -0.000337 -0.000753 -0.000240 -0.000247 -0.000163 -0.000095 -0.000093 -0.000089 -0.001735 -0.001358 -0.000977 -0.000753 -0.001265 -0.000675 -0.000743 -0.000583 -0.000448 -0.000443 -0.000388</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="45">0.000560 -0.155341 0.004974 0.004864 -0.003682 0.002408 0.007954 -0.009891 0.007618 -0.218380 -0.003260 0.000977 0.001212 0.000047 0.001218 -0.000339 -0.001260 -0.001330 0.000182 -0.000230 -0.000007 -0.000285 -0.001588 -0.001102 -0.001404 -0.000370 -0.000719 -0.001941 -0.000296 -0.000199 -0.000385 -0.000671 -0.000131 -0.000260 -0.000415 -0.000406 -0.000151 -0.000116 -0.000961 -0.000015 -0.000058 0.000049 -0.000016 0.000049 0.000076</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">0.7559 0.1034 -0.6465 0.052 0.9749 0.2167 0.6526 -0.1974 0.7315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 0.0044 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.747 0.592 1.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.623 0.211 0.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.583 0.198 0.385</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">0.687 0.5446 -0.4811 -0.3201 0.8212 0.4724 0.6524 -0.1705 0.7384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4311 -0.4165 0.8476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-57.85 -55.886 113.736</vector3>
                     <vector3 dictRef="g:coupling.g">-20.642 -19.942 40.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.297 -18.642 37.938</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">0.5563 0.7451 -0.368 -0.4875 0.6512 0.5816 0.6729 -0.1442 0.7255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 0.0048 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.088 0.649 1.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.745 0.231 0.514</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.696 0.216 0.48</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">0.8734 -0.4869 -0.0111 -0.1397 -0.2722 0.9521 0.4666 0.8299 0.3057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0059 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.986 -3.13 7.116</vector3>
                     <vector3 dictRef="g:coupling.g">-1.422 -1.117 2.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.33 -1.044 2.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4609 0.2188 0.8601 0.8802 0.0111 -0.4745 -0.1134 0.9757 -0.1875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0049 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.049 -2.602 6.651</vector3>
                     <vector3 dictRef="g:coupling.g">-1.445 -0.928 2.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.351 -0.868 2.218</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">0.5521 0.7955 0.2497 0.1326 -0.3795 0.9156 0.8231 -0.4724 -0.3151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0057 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.279 -3.018 7.297</vector3>
                     <vector3 dictRef="g:coupling.g">-1.527 -1.077 2.604</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.427 -1.007 2.434</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3353 0.7787 -0.5303 0.9038 0.4248 0.0522 -0.2659 0.4617 0.8462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.846 -3.129 6.975</vector3>
                     <vector3 dictRef="g:coupling.g">-1.372 -1.116 2.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.283 -1.044 2.327</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">-0.0718 0.829 0.5547 0.8258 -0.2625 0.4992 -0.5594 -0.4938 0.6657</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0095 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.365 0.758</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.13 0.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.122 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.692 -0.0733 0.7181 0.165 0.9846 -0.0584 0.7028 -0.1589 -0.6934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0609 0.0138 0.0472</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.176 1.845 6.331</vector3>
                     <vector3 dictRef="g:coupling.g">-2.918 0.658 2.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.727 0.616 2.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2686 0.9632 0.0085 0.7722 -0.21 -0.5997 0.5758 -0.1676 0.8002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5486 -0.5397 1.0883</vector3>
                     <vector3 dictRef="g:coupling.mhz">39.696 39.049 -78.745</vector3>
                     <vector3 dictRef="g:coupling.g">14.165 13.934 -28.098</vector3>
                     <vector3 dictRef="g:coupling.ten">13.241 13.025 -26.267</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6459 -0.5885 -0.4863 0.5899 -0.0196 0.8072 0.4846 0.8082 -0.3345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0016 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.687 -0.216 0.903</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.077 0.322</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.072 0.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8342 -0.1102 -0.5404 0.4949 -0.2831 0.8216 0.2435 0.9527 0.1816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.001 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.695 -0.129 0.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.046 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.043 0.275</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">0.7532 -0.4765 0.4535 -0.3847 0.2401 0.8913 0.5336 0.8458 0.0025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 4.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.689 0.058 0.631</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 0.021 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 0.019 0.211</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">0.399 -0.0564 0.9152 0.9012 -0.1602 -0.4027 0.1693 0.9855 -0.0131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -8.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.106 0.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.038 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.035 0.16</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">0.6689 0.0315 0.7427 0.7275 0.1775 -0.6627 -0.1527 0.9836 0.0958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0041 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.667 -2.174 4.841</vector3>
                     <vector3 dictRef="g:coupling.g">-0.952 -0.776 1.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.89 -0.725 1.615</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8529 -0.5207 0.0377 0.0493 0.1522 0.9871 0.5197 0.8401 -0.1555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.1 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.036 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.033 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0995 0.3476 0.9324 0.6968 -0.6446 0.3147 0.7103 0.681 -0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0029 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.795 -1.557 3.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.64 -0.556 1.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.599 -0.519 1.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8337 -0.3405 -0.4348 0.4997 0.8002 0.3317 0.235 -0.4938 0.8372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.001 0.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.0 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.0 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5428 -0.0662 0.8373 0.8395 0.0121 -0.5433 0.0258 0.9977 0.0622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.538 -0.491 1.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 -0.175 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.164 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4216 -0.1586 0.8928 0.6494 -0.6344 -0.4194 0.6329 0.7566 -0.1644</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.333 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.119 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.111 0.251</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">0.9227 -0.2789 -0.266 0.2543 -0.078 0.964 0.2896 0.9571 0.0011</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.375 -0.308 0.683</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.11 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.103 0.228</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">0.5932 0.0379 0.8042 -0.3306 0.9223 0.2004 0.7341 0.3847 -0.5596</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.081 0.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.029 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.027 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.6124 -0.1593 0.7744 -0.2758 0.8749 0.3981 0.7409 0.4573 -0.4918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0021 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.268 0.153 -0.421</vector3>
                     <vector3 dictRef="g:coupling.g">0.096 0.055 -0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">0.089 0.051 -0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4983 0.1393 0.8558 -0.6648 0.695 0.274 0.5566 0.7054 -0.4389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.151 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.054 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.05 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.155 0.632 0.7593 0.9193 -0.1891 0.3451 0.3617 0.7515 -0.5517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.135 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.048 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.045 0.098</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">0.7736 -0.5537 0.3081 -0.0656 0.4137 0.9081 0.6302 0.7227 -0.2837</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.08 0.179</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.028 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.027 0.06</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">0.8222 0.0811 0.5634 -0.4897 0.6055 0.6274 0.2902 0.7917 -0.5376</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.09 -0.067 0.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.024 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.022 0.052</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">0.8879 0.1509 0.4346 -0.3935 0.7386 0.5474 -0.2384 -0.6571 0.7151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.779 -0.707 1.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.278 -0.252 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.236 0.496</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7765 -0.3158 0.5452 -0.3363 0.524 0.7825 0.5328 0.791 -0.3007</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.055 0.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.018 0.04</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">0.3168 -0.128 0.9398 -0.5812 0.7569 0.299 0.7496 0.6409 -0.1654</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.335 0.687</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.12 0.245</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.112 0.229</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">0.4872 0.1589 0.8587 0.7968 -0.4833 -0.3627 0.3574 0.8609 -0.3621</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.055 0.11</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.019 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.037</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">0.3063 0.5073 0.8055 0.945 -0.2638 -0.1932 0.1144 0.8204 -0.5602</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.257 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.092 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.086 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.7233 -0.3664 0.5853 -0.4135 0.449 0.7921 0.553 0.815 -0.1733</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.166 0.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.059 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.055 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.0856 0.7742 0.7193 -0.4452 -0.5334 0.299 0.8913 -0.3408</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.151 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.05 0.102</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">0.6397 -0.5833 0.5005 0.3109 0.7919 0.5255 0.7029 0.1805 -0.688</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.154 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.055 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.051 0.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1782 0.9817 0.0678 0.8294 0.1128 0.5472 -0.5295 -0.1538 0.8343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.13 0.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.046 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.043 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.501 0.418 0.7578 -0.3109 0.9041 -0.2932 0.8077 0.0887 -0.5829</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.08 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.027 0.06</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">0.869 -0.1031 0.4839 0.0464 0.9907 0.1277 -0.4926 -0.0885 0.8658</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.065 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.023 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.022 0.05</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">0.8814 0.2269 0.4143 -0.3162 0.935 0.1607 -0.3509 -0.2727 0.8959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.733 -0.67 1.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.239 0.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.224 0.468</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6538 0.1142 0.748 -0.0831 0.9934 -0.0791 0.7521 0.0104 -0.659</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.064 -0.055 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.04</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">0.3709 -0.6388 0.6741 0.2064 0.7644 0.6109 0.9055 0.0874 -0.4153</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.359 -0.343 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.122 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.114 0.234</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">0.7881 -0.0161 0.6153 0.0446 0.9985 -0.031 -0.6139 0.0519 0.7877</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.054 -0.053 0.108</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.019 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.018 0.036</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">0.2944 0.9481 0.1198 0.8909 -0.3177 0.3247 -0.3459 -0.0112 0.9382</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.242 0.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.081 0.165</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">0.5004 0.6373 0.5861 -0.321 0.7652 -0.558 0.8041 -0.0911 -0.5875</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.168 -0.166 0.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.059 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.055 0.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16270.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct 22 18:59:33 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.34711 -10.34143 -10.33838 -10.31348 -10.31305 -10.31283 -10.31178 -10.31111 -10.31077 -10.31014 -10.30990 -10.30987 -10.30942 -10.30852 -10.30762 -10.30709 -10.30684 -10.30675 -10.30657 -10.30636 -10.30576 -6.74490 -4.89761 -4.89624 -4.89618 -1.13156 -1.07168 -1.03465 -0.95898 -0.95838 -0.95665 -0.88128 -0.86013 -0.84483 -0.84450 -0.84394 -0.84295 -0.83583 -0.79357 -0.76369 -0.71740 -0.70201 -0.69806 -0.69737 -0.69215 -0.68316 -0.64432 -0.63440 -0.62023 -0.61490 -0.59743 -0.57846 -0.56952 -0.55498 -0.55014 -0.54581 -0.54398 -0.53441 -0.53137 -0.52540 -0.51773 -0.51156 -0.50980 -0.50817 -0.50564 -0.49661 -0.49065 -0.48772 -0.47065 -0.46790 -0.46532 -0.45840 -0.45092 -0.43490 -0.43171 -0.42871 -0.42741 -0.42590 -0.42272 -0.38069 -0.35206 -0.35174 -0.34995 -0.34470 -0.34106 -0.33828 -0.33773 -0.33375 -0.33266 -0.29869</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="94">-77.30225 -19.24092 -19.19836 -14.45305 -10.38467 -10.34780 -10.34212 -10.32917 -10.31348 -10.31306 -10.31282 -10.31174 -10.31111 -10.31077 -10.31014 -10.30990 -10.30987 -10.30942 -10.30849 -10.30762 -10.30709 -10.30684 -10.30677 -10.30659 -10.30636 -10.30576 -6.74491 -4.89763 -4.89625 -4.89619 -1.11858 -1.06951 -1.03269 -0.95883 -0.95809 -0.95665 -0.87320 -0.85914 -0.84480 -0.84443 -0.84367 -0.84293 -0.82798 -0.79125 -0.75778 -0.71635 -0.70182 -0.69785 -0.69735 -0.69211 -0.67979 -0.64285 -0.63078 -0.61799 -0.61478 -0.59033 -0.57120 -0.56795 -0.55260 -0.54977 -0.54577 -0.54313 -0.53299 -0.53050 -0.52221 -0.51599 -0.51141 -0.50948 -0.50718 -0.49195 -0.48952 -0.48687 -0.48565 -0.47022 -0.46636 -0.46523 -0.44801 -0.44590 -0.43427 -0.42876 -0.42831 -0.42703 -0.42518 -0.42229 -0.37692 -0.35192 -0.35117 -0.34197 -0.34102 -0.33935 -0.33772 -0.33382 -0.33257 -0.32677</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">2.95910918e-01 6.10070534e-01 2.14369441e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.54340127e+02 6.48783055e+00 3.94484391e+02 -2.09050753e+01 2.48979123e+01 2.77712736e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0012 0.0020 0.0021 3.9674 5.7117 9.5628 18.0170 24.5146 31.0069</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">17.9445 24.4634 30.9389 38.0387 39.6153 51.5787 70.5534 89.4112 114.5799 117.5213 150.7068 165.1750 186.1852 198.9596 218.5269 243.4914 249.9202 287.7637 306.0078 329.0936 349.2189 387.5157 416.1155 419.9697 423.6887 425.5924 457.9060 460.3037 471.7466 528.0752 557.8625 587.1151 629.6339 631.2969 633.0667 640.1442 687.5887 708.1535 725.1320 725.5817 726.9021 730.9152 746.0620 782.1965 790.7716 817.5444 820.3580 884.7563 887.1302 890.8759 897.6929 959.8301 972.7036 979.0653 979.2762 1008.2229 1018.8069 1019.3334 1020.4243 1029.8783 1031.7720 1032.8379 1051.4870 1052.5297 1053.4193 1056.3636 1057.2566 1060.1896 1098.7777 1103.3490 1108.3043 1110.6259 1119.3137 1133.3418 1146.6610 1150.0333 1166.6723 1167.8619 1168.4738 1170.3324 1185.3564 1186.4646 1189.6331 1197.7349 1234.9975 1254.4723 1297.3816 1318.3544 1322.0429 1323.8613 1334.2406 1364.2431 1368.7406 1372.8315 1425.5152 1447.6165 1477.6746 1478.4425 1480.4164 1507.0385 1522.9837 1525.0628 1543.2118 1640.3984 1664.1625 1667.1580 1679.2559 1682.6028 1683.3390 1692.5272 3020.1924 3031.0429 3089.7518 3098.0663 3205.6292 3206.1010 3206.7684 3213.0835 3213.7158 3216.2562 3218.9208 3219.8238 3225.4529 3225.4684 3226.2528 3230.4598 3231.0146 3233.0689 3246.3941</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.6857 4.6084 5.0428 4.1817 5.1510 5.2253 4.6465 5.3929 3.1383 4.4742 6.5539 5.3929 4.3960 5.6721 5.1324 5.0691 5.3280 2.3608 7.5067 5.7983 5.0826 5.9903 2.8259 3.4635 3.1822 3.8098 4.1223 4.0685 4.7801 4.3233 7.3920 5.7182 6.3219 6.4040 6.4045 6.3432 3.9409 6.1526 2.8977 1.7274 1.9931 1.6615 5.1474 1.9233 1.9106 1.7712 1.5760 1.2625 1.2476 1.2515 4.9546 3.5790 1.3715 1.3992 1.4678 1.9876 6.0437 5.9052 5.1061 1.3902 1.3926 1.3822 1.4065 1.4044 1.4594 1.9962 2.1141 1.9472 1.4803 1.4862 1.5262 1.8849 1.9546 2.7089 2.2580 2.8478 1.1046 1.0905 1.0898 1.3909 1.4105 1.1973 1.1503 1.6852 4.3181 5.9877 2.0825 1.4489 1.7849 1.4394 1.4769 5.5172 5.7775 6.4126 1.0738 1.1133 2.3511 2.9034 2.3737 4.2869 2.3628 2.3475 2.9510 9.9863 6.2773 6.3131 7.3377 6.2724 6.2554 6.3655 1.0595 1.0624 1.1049 1.1051 1.0871 1.0871 1.0876 1.0899 1.0901 1.0920 1.0939 1.0942 1.0967 1.0973 1.0972 1.1012 1.1010 1.0975 1.0945</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0011 0.0016 0.0028 0.0036 0.0048 0.0082 0.0136 0.0254 0.0243 0.0364 0.0877 0.0867 0.0898 0.1323 0.1444 0.1771 0.1961 0.1152 0.4142 0.3700 0.3652 0.5300 0.2883 0.3599 0.3366 0.4066 0.5093 0.5079 0.6268 0.7103 1.3554 1.1613 1.4766 1.5037 1.5123 1.5315 1.0977 1.8179 0.8977 0.5358 0.6205 0.5230 1.6881 0.6933 0.7039 0.6975 0.6249 0.5823 0.5785 0.5852 2.3524 1.9427 0.7645 0.7902 0.8293 1.1904 3.6960 3.6151 3.1326 0.8687 0.8734 0.8687 0.9162 0.9167 0.9541 1.3125 1.3923 1.2895 1.0530 1.0660 1.1045 1.3699 1.4428 2.0501 1.7493 2.2191 0.8859 0.8763 0.8767 1.1225 1.1676 0.9930 0.9592 1.4243 3.8804 5.5518 2.0653 1.4837 1.8380 1.4863 1.5491 6.0499 6.3772 7.1207 1.2856 1.3746 3.0246 3.7391 3.0651 5.7364 3.2290 3.2169 4.1406 15.8326 10.2427 10.3382 12.1912 10.4628 10.4435 10.7437 5.6939 5.7506 6.2146 6.2494 6.5820 6.5839 6.5895 6.6296 6.6332 6.6555 6.6779 6.6834 6.7220 6.7262 6.7288 6.7707 6.7718 6.7590 6.7963</array>
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      </module>
   </module>
</module>
