<?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-IRENE5068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_nmeimidazole</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2023</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:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=modredundant</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20,nbo)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.64822"
                        y3="-0.0956"
                        z3="-0.04965"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.28482"
                        y3="-1.55879"
                        z3="0.66163"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.36245"
                        y3="-2.30608"
                        z3="1.09007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.64392"
                        y3="-1.47445"
                        z3="0.56213"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.23783"
                        y3="-0.42139"
                        z3="0.06943"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.92626"
                        y3="-0.28595"
                        z3="-0.08964"/>
                  <atom elementType="B"
                        id="a7"
                        x3="-3.02462"
                        y3="-2.20523"
                        z3="0.90094"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.24701"
                        y3="-0.64132"
                        z3="0.05038"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.89681"
                        y3="-1.26906"
                        z3="0.36376"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.16213"
                        y3="-0.86329"
                        z3="-0.62934"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7503"
                        y3="0.86193"
                        z3="-0.55832"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.10022"
                        y3="-0.02251"
                        z3="0.94018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.79051"
                        y3="0.32256"
                        z3="-0.37249"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.66941"
                        y3="1.2676"
                        z3="-0.87776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49946"
                        y3="-2.23369"
                        z3="2.48088"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40344"
                        y3="-3.55218"
                        z3="0.02645"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43929"
                        y3="-0.8083"
                        z3="3.06073"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.42732"
                        y3="-0.56775"
                        z3="3.31165"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.80168"
                        y3="-0.11189"
                        z3="2.33369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.04706"
                        y3="-0.75488"
                        z3="3.93975"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.56046"
                        y3="-3.15408"
                        z3="3.2826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.71639"
                        y3="-2.59216"
                        z3="3.6242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.08644"
                        y3="-3.55462"
                        z3="4.12392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.22613"
                        y3="-3.95496"
                        z3="2.65672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.94181"
                        y3="-2.76526"
                        z3="2.57391"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.32799"
                        y3="-2.57913"
                        z3="3.55428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5526"
                        y3="-2.2680"
                        z3="1.84964"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.94701"
                        y3="-3.81798"
                        z3="2.38245"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.85978"
                        y3="-3.95999"
                        z3="0.31689"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.89264"
                        y3="-4.55797"
                        z3="1.20359"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.45496"
                        y3="-3.08186"
                        z3="0.45663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2436"
                        y3="-4.52351"
                        z3="-0.50775"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.24456"
                        y3="-3.25066"
                        z3="-1.47537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.66413"
                        y3="-2.29065"
                        z3="-1.69275"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.20567"
                        y3="-3.25214"
                        z3="-1.7315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.75349"
                        y3="-3.99968"
                        z3="-2.04532"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.45953"
                        y3="-4.70304"
                        z3="0.42163"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.86602"
                        y3="-5.22491"
                        z3="1.26265"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.3567"
                        y3="-5.37867"
                        z3="-0.40168"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.50004"
                        y3="-4.30516"
                        z3="0.67849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="C12H25BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.95279999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H25BN2/c1-11(2,3)13(12(4,5)6)10-8-15(7)9-14-10/h8-9,13-14H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:1.6482,-.0956,-.0496;-.2848,-1.5588,.6616;.3624,-2.3061,1.0901;-1.6439,-1.4745,.5621;.2378,-.4214,.0694;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1621,-.8633,-.6293;1.7503,.8619,-.5583;2.1002,-.0225,.9402;-.7905,.3226,-.3725;-.6694,1.2676,-.8778;-3.4995,-2.2337,2.4809;-3.4034,-3.5522,.0265;-3.4393,-.8083,3.0607;-2.4273,-.5677,3.3117;-3.8017,-.1119,2.3337;-4.0471,-.7549,3.9398;-2.5605,-3.1541,3.2826;-1.7164,-2.5922,3.6242;-3.0864,-3.5546,4.1239;-2.2261,-3.955,2.6567;-4.9418,-2.7653,2.5739;-5.328,-2.5791,3.5543;-5.5526,-2.268,1.8496;-4.947,-3.818,2.3824;-4.8598,-3.96,.3169;-4.8926,-4.558,1.2036;-5.455,-3.0819,.4566;-5.2436,-4.5235,-.5078;-3.2446,-3.2507,-1.4754;-3.6641,-2.2906,-1.6927;-2.2057,-3.2521,-1.7315;-3.7535,-3.9997,-2.0453;-2.4595,-4.703,.4216;-2.866,-5.2249,1.2627;-2.3567,-5.3787,-.4017;-1.5,-4.3052,.6785;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=tbu_nmeimidazole.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tbu_nmeimidazole.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=120,19=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=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">6/19=2,28=1,40=1,96=20/1,7</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">tbu_nmeimidazole</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H9         and H8         Dist= 1.81D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">X       7 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">X       9 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">X       8 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">X       6 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4524 1.0906 1.089 1.0906 1.0775 1.3653 1.3848 1.3846 1.5985 1.344 1.3192 1.3877 1.65 1.65 0.9563 1.0785 1.54 1.54 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 17 21 25 21 25 25 29 33 37 33 37 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.0749 109.0588 110.0642 109.0544 109.529 109.0355 132.0509 120.8633 107.0858 106.8769 144.6983 108.4248 125.8606 126.2911 107.8484 108.7425 98.7672 117.3492 117.3337 101.6204 101.6107 115.2988 98.1995 109.4464 123.5874 126.9662 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 8 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">60.5644 -119.4525 -179.832 0.151 -60.2581 119.7249 -179.9966 -0.0038 0.0003 179.993 -0.0203 179.9941 179.9825 -0.0032 0.0028 -179.9928 179.9297 71.9173 -72.0745 -0.0777 -108.09 107.9182 -179.9805 0.0561 0.005 -179.9583 -0.0049 179.9569 0.0747 120.4914 -120.3226 50.7163 -69.2837 170.7163 -55.6366 -175.6366 64.3633 -164.5701 75.4299 -44.5701 -169.9988 -49.9988 70.0012 -63.6573 56.3427 176.3427 45.282 165.282 -74.718 -79.4586 40.5414 160.5414 40.5414 160.5414 -79.4586 160.5414 -79.4586 40.5414 87.3248 -152.6752 -32.6752 -32.6752 87.3248 -152.6752 -152.6752 -32.6752 87.3248 -167.283 -47.283 72.717 -47.283 72.717 -167.283 72.717 -167.283 -47.283 -84.38 35.62 155.62 155.62 -84.38 35.62 35.62 155.62 -84.38 -43.4017 76.5983 -163.4017 76.5983 -163.4017 -43.4017 -163.4016 -43.4016 76.5984 87.2709 -152.7291 -32.7291 -32.7291 87.2709 -152.7291 -152.7291 -32.7291 87.2709</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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 16 out of a maximum of 240</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="229">0.00180 0.00233 0.00236 0.00248 0.00289 0.00383 0.00437 0.00639 0.00891 0.01168 0.01492 0.01635 0.02169 0.02499 0.02545 0.02650 0.03935 0.04504 0.04590 0.04868 0.05190 0.05196 0.05252 0.05302 0.05329 0.05348 0.05385 0.05425 0.05442 0.05458 0.05495 0.05510 0.05533 0.05900 0.05961 0.06784 0.07539 0.07674 0.11675 0.13665 0.14059 0.14278 0.14994 0.15603 0.15843 0.15883 0.15926 0.15982 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16020 0.16064 0.16081 0.16093 0.16136 0.16180 0.16355 0.17808 0.20218 0.22505 0.23373 0.23567 0.24343 0.25004 0.28159 0.28305 0.28497 0.28688 0.28852 0.30306 0.32727 0.34736 0.34742 0.34922 0.34938 0.36185 0.36305 0.36824 0.37141 0.37172 0.37190 0.37221 0.37230 0.37230 0.37230 0.37231 0.37232 0.37237 0.37251 0.37262 0.37341 0.37417 0.37699 0.37742 0.37941 0.42588 0.45504 0.47802 0.54587 0.59695 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.12038356e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.000974 0.000230</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.221831e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4521 1.0907 1.0891 1.0907 1.0776 1.3652 1.3848 1.3803 1.6073 1.344 1.3195 1.3877 1.6428 1.644 0.9563 1.0786 1.5404 1.541 1.5347 1.5385 1.5405 1.5373 1.0946 1.0957 1.0977 1.0945 1.098 1.0929 1.0981 1.095 1.0934 1.0902 1.096 1.098 1.0961 1.0939 1.0976 1.0937 1.0981 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0025|-DE/DX =    0.0015|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0047|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0032|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 17 21 25 21 25 25 29 33 37 33 37 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.0888 109.0667 110.1034 109.0279 109.4962 109.0332 132.0522 120.9006 107.0457 107.0389 144.798 108.1557 125.9401 126.3561 107.7031 108.6794 98.6977 112.5369 113.8992 102.1882 99.8247 124.1097 98.1995 109.5325 123.4943 126.9726 109.3703 109.6511 114.7465 107.2344 107.4645 108.0971 113.3483 109.9186 110.2873 106.5202 108.7581 107.8 111.711 111.3347 110.7459 107.6751 107.6363 107.5479 111.4103 110.2827 112.2311 107.3476 107.9353 107.4219 110.4076 111.7297 111.8472 107.5413 107.2071 107.8962 112.7887 111.1941 110.3138 107.6615 107.3342 107.31 111.3906 111.8409 110.5983 107.4836 107.5144 107.8208 111.7239 110.6523 111.5521 107.4369 107.8013 107.4724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =    0.0013|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0012|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0012|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 8 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">60.4071 -119.9235 179.9916 -0.339 -60.4087 119.2607 -179.7337 -0.94 -0.1907 178.6029 -0.4971 179.7823 179.8984 0.1778 0.1367 -179.1315 179.6645 72.5237 -75.4673 -1.5494 -108.6902 103.3189 -179.814 -0.0664 -0.0949 179.6527 -0.0253 -179.7618 0.947 116.3968 -115.3123 56.2317 -61.0926 177.0516 -48.6681 -165.9924 72.1517 -159.5923 83.0835 -38.7724 -151.3675 -32.2998 86.4249 -47.2092 71.8585 -169.4168 64.8817 -176.0506 -57.326 -56.5752 63.8467 -176.5446 62.2598 -177.3182 -57.7096 178.2709 -61.3072 58.3015 58.3783 177.4793 -62.7927 -60.2754 58.8256 178.5536 -175.8668 -56.7658 62.9622 -174.7603 -55.1265 65.9502 -52.8982 66.7356 -172.1878 62.5426 -177.8236 -56.7469 -65.053 56.0022 174.9384 173.9442 -65.0006 53.9355 58.0015 179.0567 -62.0072 -57.9957 62.3095 -177.5009 65.177 -174.5178 -54.3283 -178.239 -57.9338 62.2557 67.3974 -172.94 -53.3459 -57.4766 62.186 -178.2199 -172.5918 -52.9292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =    0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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>
                           </list>
                        </list>
                     </module>
                  </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="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.648223"
                                 y3="-0.095595"
                                 z3="-0.049651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.284817"
                                 y3="-1.558787"
                                 z3="0.661633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.362447"
                                 y3="-2.306083"
                                 z3="1.090073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.643915"
                                 y3="-1.474454"
                                 z3="0.56213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.237831"
                                 y3="-0.421389"
                                 z3="0.06943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.926264"
                                 y3="-0.285949"
                                 z3="-0.08964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-3.024621"
                                 y3="-2.205232"
                                 z3="0.900936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.247006"
                                 y3="-0.641322"
                                 z3="0.050381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.896807"
                                 y3="-1.269059"
                                 z3="0.363759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.16213"
                                 y3="-0.863292"
                                 z3="-0.629338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.750303"
                                 y3="0.86193"
                                 z3="-0.558319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.100219"
                                 y3="-0.022511"
                                 z3="0.940182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.790506"
                                 y3="0.322556"
                                 z3="-0.372491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.669409"
                                 y3="1.267598"
                                 z3="-0.877757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.499461"
                                 y3="-2.233692"
                                 z3="2.480878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.403436"
                                 y3="-3.55218"
                                 z3="0.026447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.439291"
                                 y3="-0.808298"
                                 z3="3.060733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.427325"
                                 y3="-0.567745"
                                 z3="3.311648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.801684"
                                 y3="-0.111893"
                                 z3="2.33369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.047059"
                                 y3="-0.754884"
                                 z3="3.939747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.560461"
                                 y3="-3.154081"
                                 z3="3.282604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.716391"
                                 y3="-2.59216"
                                 z3="3.624205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.086437"
                                 y3="-3.554617"
                                 z3="4.123924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.226134"
                                 y3="-3.954956"
                                 z3="2.656725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.941814"
                                 y3="-2.765259"
                                 z3="2.57391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.327987"
                                 y3="-2.579134"
                                 z3="3.554281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.552602"
                                 y3="-2.2680"
                                 z3="1.849637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.947006"
                                 y3="-3.817977"
                                 z3="2.38245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.859777"
                                 y3="-3.959994"
                                 z3="0.316891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.892644"
                                 y3="-4.557971"
                                 z3="1.203595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.454965"
                                 y3="-3.081857"
                                 z3="0.456632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.243596"
                                 y3="-4.523506"
                                 z3="-0.507753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.244561"
                                 y3="-3.250658"
                                 z3="-1.475366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.66413"
                                 y3="-2.290655"
                                 z3="-1.692746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.205669"
                                 y3="-3.252142"
                                 z3="-1.731496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.753495"
                                 y3="-3.99968"
                                 z3="-2.045324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.45953"
                                 y3="-4.703038"
                                 z3="0.421628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.866018"
                                 y3="-5.224905"
                                 z3="1.262653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.356699"
                                 y3="-5.378673"
                                 z3="-0.401684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.500044"
                                 y3="-4.305158"
                                 z3="0.67849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H25BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.95279999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H25BN2/c1-11(2,3)13(12(4,5)6)10-8-15(7)9-14-10/h8-9,13-14H,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:1.6482,-.0956,-.0497;-.2848,-1.5588,.6616;.3624,-2.3061,1.0901;-1.6439,-1.4745,.5621;.2378,-.4214,.0694;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1621,-.8633,-.6293;1.7503,.8619,-.5583;2.1002,-.0225,.9402;-.7905,.3226,-.3725;-.6694,1.2676,-.8778;-3.4995,-2.2337,2.4809;-3.4034,-3.5522,.0264;-3.4393,-.8083,3.0607;-2.4273,-.5677,3.3116;-3.8017,-.1119,2.3337;-4.0471,-.7549,3.9397;-2.5605,-3.1541,3.2826;-1.7164,-2.5922,3.6242;-3.0864,-3.5546,4.1239;-2.2261,-3.955,2.6567;-4.9418,-2.7653,2.5739;-5.328,-2.5791,3.5543;-5.5526,-2.268,1.8496;-4.947,-3.818,2.3824;-4.8598,-3.96,.3169;-4.8926,-4.558,1.2036;-5.455,-3.0819,.4566;-5.2436,-4.5235,-.5078;-3.2446,-3.2507,-1.4754;-3.6641,-2.2907,-1.6927;-2.2057,-3.2521,-1.7315;-3.7535,-3.9997,-2.0453;-2.4595,-4.703,.4216;-2.866,-5.2249,1.2627;-2.3567,-5.3787,-.4017;-1.5,-4.3052,.6785;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.110579 2.965536 3.111509 3.951116 3.012762 2.543529 3.593338 2.512637 2.560120 1.070000 1.747303 0.000000 5.306806 3.003267 2.763073 2.836745 4.298235 4.114089 2.604516 4.107321 3.880905 5.193108 6.228423 5.601022 4.798306 5.845294 3.396652 2.148263 4.654438 4.664936 5.061690 5.452295 3.038235 3.414440 3.866649 2.136179 4.220152 5.089448 4.684530 3.875870 3.396719 3.442293 4.145730 3.933068 2.965535 3.790019 2.723009 3.548312 1.070000 1.747303 1.747303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8766530 0.4069895 0.3479937</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3794</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.4213 -107.0160 -105.7708</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.6902 5.6891 0.0217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6852 0.7200 1.9653 -11.6902 5.6891 0.0217</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">779.8960 661.8573 -275.9564 273.7471 249.4131 -107.0253 262.0387 221.2522 -91.3531 -5.8461</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.647194"
                                 y3="-0.061631"
                                 z3="-0.025441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.279716"
                                 y3="-1.529688"
                                 z3="0.694814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.36933"
                                 y3="-2.267068"
                                 z3="1.137868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.638253"
                                 y3="-1.457617"
                                 z3="0.580778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.239273"
                                 y3="-0.39924"
                                 z3="0.086193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.926264"
                                 y3="-0.285949"
                                 z3="-0.08964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="-3.024621"
                                 y3="-2.205232"
                                 z3="0.900936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-3.247006"
                                 y3="-0.641322"
                                 z3="0.050381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.896807"
                                 y3="-1.269059"
                                 z3="0.363759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="2.175189"
                                 y3="-0.836416"
                                 z3="-0.582722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.74512"
                                 y3="0.885377"
                                 z3="-0.554328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.088681"
                                 y3="0.037881"
                                 z3="0.966941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.79326"
                                 y3="0.32749"
                                 z3="-0.374362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.676355"
                                 y3="1.267534"
                                 z3="-0.890172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.40938"
                                 y3="-2.161731"
                                 z3="2.497424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.337643"
                                 y3="-3.480371"
                                 z3="-0.088415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.451347"
                                 y3="-0.697252"
                                 z3="2.973117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.504775"
                                 y3="-0.182019"
                                 z3="2.78161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.244087"
                                 y3="-0.136019"
                                 z3="2.466135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.646455"
                                 y3="-0.64432"
                                 z3="4.052033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.314825"
                                 y3="-2.875801"
                                 z3="3.313914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.334818"
                                 y3="-2.414042"
                                 z3="3.158049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.538991"
                                 y3="-2.813823"
                                 z3="4.386962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.232408"
                                 y3="-3.93499"
                                 z3="3.057491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.759888"
                                 y3="-2.799522"
                                 z3="2.85037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.987878"
                                 y3="-2.649511"
                                 z3="3.914039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.579274"
                                 y3="-2.360016"
                                 z3="2.272042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.760681"
                                 y3="-3.877641"
                                 z3="2.668322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.840397"
                                 y3="-3.745572"
                                 z3="-0.284359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.338774"
                                 y3="-4.051156"
                                 z3="0.63585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.354404"
                                 y3="-2.853677"
                                 z3="-0.660496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.99345"
                                 y3="-4.545684"
                                 z3="-1.020522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.753609"
                                 y3="-3.213874"
                                 z3="-1.488788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.163096"
                                 y3="-2.295194"
                                 z3="-1.924535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.665139"
                                 y3="-3.108331"
                                 z3="-1.462435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.994665"
                                 y3="-4.039135"
                                 z3="-2.171183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.678076"
                                 y3="-4.755741"
                                 z3="0.460935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.139624"
                                 y3="-5.078576"
                                 z3="1.398456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.776102"
                                 y3="-5.581966"
                                 z3="-0.255704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.608232"
                                 y3="-4.607343"
                                 z3="0.647796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H25BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.95279999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H25BN2/c1-11(2,3)13(12(4,5)6)10-8-15(7)9-14-10/h8-9,13-14H,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:1.6472,-.0616,-.0254;-.2797,-1.5297,.6948;.3693,-2.2671,1.1379;-1.6383,-1.4576,.5808;.2393,-.3992,.0862;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1752,-.8364,-.5827;1.7451,.8854,-.5543;2.0887,.0379,.9669;-.7933,.3275,-.3744;-.6764,1.2675,-.8902;-3.4094,-2.1617,2.4974;-3.3376,-3.4804,-.0884;-3.4513,-.6973,2.9731;-2.5048,-.182,2.7816;-4.2441,-.136,2.4661;-3.6465,-.6443,4.052;-2.3148,-2.8758,3.3139;-1.3348,-2.414,3.158;-2.539,-2.8138,4.387;-2.2324,-3.935,3.0575;-4.7599,-2.7995,2.8504;-4.9879,-2.6495,3.914;-5.5793,-2.36,2.272;-4.7607,-3.8776,2.6683;-4.8404,-3.7456,-.2844;-5.3388,-4.0512,.6359;-5.3544,-2.8537,-.6605;-4.9935,-4.5457,-1.0205;-2.7536,-3.2139,-1.4888;-3.1631,-2.2952,-1.9245;-1.6651,-3.1083,-1.4624;-2.9947,-4.0391,-2.1712;-2.6781,-4.7557,.4609;-3.1396,-5.0786,1.3985;-2.7761,-5.582,-.2557;-1.6082,-4.6073,.6478;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.527240 0.000000 2.801817 1.077630 0.000000 3.620834 1.365218 2.235162 0.000000 1.452131 1.384804 2.147492 2.211307 0.000000 3.581067 2.207572 3.271294 1.380296 2.175615 0.000000 5.222936 2.834316 3.402773 1.607310 3.818169 2.423072 0.000000 4.928995 3.163747 4.111395 1.880358 3.494857 1.374866 1.794077 0.000000 5.687294 3.641548 4.449179 2.276778 4.235656 2.248358 1.387691 0.956295 0.000000 1.090703 2.852943 2.875470 4.035091 2.094360 4.167501 5.577896 5.462516 6.160531 0.000000 1.089098 3.390112 3.833307 4.269110 2.080405 3.881623 5.866863 5.255264 6.108667 1.774919 0.000000 1.090704 2.853180 2.880656 4.034312 2.094542 4.164255 5.584064 5.456277 6.156135 1.781386 1.774978 0.000000 2.495792 2.203628 3.220278 2.193835 1.344013 1.319497 3.608329 2.672054 3.567323 3.195275 2.605187 3.191952 0.000000 2.813062 3.239438 4.207115 3.242744 2.137708 2.148589 4.558785 3.337157 4.286952 3.557026 2.474343 3.550541 1.078614 0.000000 6.028616 3.666562 4.017230 2.702998 4.715196 3.522938 1.642774 2.885486 2.363678 6.513921 6.720634 6.116318 4.613834 5.541217 0.000000 6.044861 3.710731 4.088706 2.725303 4.724212 3.492323 1.644012 2.843884 2.325301 6.134016 6.716495 6.552623 4.588622 5.501624 2.903535 0.000000 5.948991 3.992851 4.519959 3.096571 4.695084 3.446089 2.598082 2.930404 2.708163 6.657422 6.476948 5.937767 4.395582 5.146452 1.540371 4.139040 0.000000 5.013270 3.334939 3.912774 2.687318 3.852565 2.930794 2.810795 2.867312 2.994230 5.800779 5.507216 4.943806 3.626161 4.350438 2.195070 4.450824 1.094595 0.000000 6.396927 4.560277 5.252549 3.477293 5.082708 3.453515 2.866808 2.661835 2.413373 7.140951 6.785060 6.510129 4.493492 5.095436 2.191170 4.304887 1.095650 1.768289 0.000000 6.707313 4.836293 5.220364 4.091936 5.557592 4.498993 3.571069 4.021540 3.749178 7.443749 7.254489 6.547899 5.355195 6.074707 2.185303 5.028106 1.097692 1.769500 1.769351 0.000000 5.896477 3.579577 3.508621 3.152622 4.803640 4.294472 2.603063 4.063558 3.713179 6.285148 6.752252 5.778295 5.116602 6.125859 1.540974 3.603817 2.480705 2.752433 3.456470 2.701401 0.000000 4.955890 2.821852 2.647046 2.765710 3.996685 3.927604 2.827295 4.056674 3.960156 5.366789 5.844136 4.746917 4.504133 5.511412 2.191779 3.960795 2.731531 2.548025 3.759252 3.045454 1.094500 0.000000 6.675927 4.515006 4.394756 4.139766 5.660881 5.177407 3.571917 4.901732 4.518420 7.129614 7.513590 6.422158 5.965369 6.926401 2.180173 4.594684 2.703927 3.082972 3.710466 2.458739 1.097963 1.766376 0.000000 6.289570 3.896245 3.638125 3.553098 5.238258 4.828422 2.875829 4.573879 4.139276 6.502248 7.218165 6.231045 5.658401 6.713539 2.200769 3.365256 3.460618 3.772941 4.339209 3.717143 1.092898 1.768916 1.765928 0.000000 7.537708 5.131359 5.433696 4.086119 6.196260 4.794907 2.676682 3.845332 3.044743 7.983433 8.214961 7.648599 5.992599 6.870797 1.534673 3.335085 2.479291 3.455660 2.740061 2.707143 2.489784 3.460400 2.700685 2.778550 0.000000 8.138846 5.812418 6.045913 4.873523 6.858515 5.566808 3.623610 4.689489 3.962395 8.649723 8.820147 8.123125 6.696845 7.550690 2.176323 4.408314 2.656610 3.679227 2.994544 2.416454 2.748921 3.737889 2.499540 3.158915 1.098122 0.000000 7.923562 5.591279 6.056474 4.382504 6.517520 4.819105 2.903470 3.650912 2.768108 8.402543 8.495157 8.139455 6.093609 6.870031 2.190560 3.442653 2.790047 3.802088 2.601261 3.138115 3.465279 4.336281 3.731239 3.781400 1.094999 1.769099 0.000000 7.929638 5.430162 5.590460 4.468099 6.615603 5.342333 2.989065 4.429287 3.586361 8.241640 8.683159 8.070921 6.533106 7.471106 2.190791 3.127692 3.452843 4.331232 3.782523 3.689244 2.720787 3.757459 3.003554 2.558692 1.093382 1.764011 1.769271 0.000000 7.465072 5.164178 5.599104 4.029507 6.094120 4.527591 2.659815 3.505326 2.728284 7.600702 8.055285 7.993272 5.742582 6.545035 3.506377 1.538505 4.672565 5.249210 4.577081 5.463291 4.481359 5.090406 5.290167 4.243283 3.275366 4.341617 3.000148 2.956707 0.000000 8.072012 5.652906 6.001454 4.519219 6.689785 5.133064 2.972039 4.042925 3.145373 8.263118 8.715931 8.485102 6.391774 7.235701 3.279931 2.203380 4.502651 5.254147 4.458316 5.112806 4.206870 5.007325 4.841551 3.940476 2.608792 3.582493 2.365358 2.120198 1.090205 0.000000 7.564469 5.416850 6.028213 4.159270 6.153944 4.321024 2.878618 3.137035 2.384261 7.795522 8.024652 8.149183 5.568279 6.238692 3.772846 2.188001 4.634106 5.206365 4.288857 5.477799 5.003545 5.561622 5.779703 4.973884 3.561259 4.593734 2.982289 3.532993 1.095973 1.764855 0.000000 8.074347 5.853025 6.213707 4.832977 6.767511 5.330996 3.611926 4.409188 3.722248 8.083300 8.667300 8.666930 6.465829 7.242086 4.535246 2.178397 5.756532 6.300102 5.671284 6.539561 5.361984 5.948945 6.185838 4.962509 4.252933 5.286340 3.995161 3.756066 1.097971 1.762775 1.767142 0.000000 5.607592 3.704692 4.189094 2.934546 4.400008 3.348859 2.607985 3.038175 2.919099 5.546739 6.157567 6.328688 4.198353 4.975575 4.174557 1.540507 5.169992 5.243126 5.228397 6.172559 4.834539 4.924002 5.893262 4.632528 4.798452 5.873756 4.780931 4.663742 2.467395 3.449378 2.753170 2.647618 0.000000 5.633317 3.969996 4.675162 3.050127 4.383353 2.988923 2.830293 2.577330 2.612963 5.694364 6.007003 6.433121 3.859745 4.466186 4.430823 2.192361 5.159797 5.200644 5.010844 6.219195 5.338353 5.402721 6.363448 5.326884 5.060021 6.127342 4.842869 5.113780 2.758100 3.791115 2.590662 3.038444 1.096142 0.000000 4.724287 3.010853 3.407105 2.626842 3.655709 3.149380 2.872160 3.298037 3.420270 4.547924 5.329562 5.467329 3.707956 4.522541 4.429324 2.196273 5.355181 5.223046 5.560510 6.356597 4.825938 4.684018 5.921638 4.629784 5.317248 6.337001 5.461387 5.218943 3.446187 4.334434 3.783996 3.652250 1.093892 1.765956 0.000000 6.478550 4.677843 5.040487 4.009661 5.366837 4.422749 3.577991 4.067451 3.861750 6.285540 7.023575 7.232586 5.209814 5.930961 5.049013 2.183524 6.151469 6.296626 6.188707 7.118850 5.648170 5.813497 6.687174 5.284971 5.465223 6.552395 5.407578 5.154193 2.655751 3.657107 3.042343 2.361304 1.097647 1.769332 1.770977 0.000000 6.401499 4.026691 3.992294 3.460233 5.256468 4.565895 2.611281 4.173809 3.694821 6.324912 7.240002 6.779146 5.485389 6.489393 3.378014 1.537330 4.835322 5.131715 5.273997 5.544143 3.435929 3.816061 4.382245 2.759412 3.724263 4.657823 4.175710 3.159249 2.500308 2.757962 3.469609 2.756774 2.486862 3.461214 2.727518 2.746234 0.000000 7.078902 4.611810 4.503914 4.004255 5.919051 5.162940 2.918366 4.638756 4.019496 7.082953 7.952536 7.327995 6.154174 7.181826 3.128655 2.191861 4.666126 5.127614 5.175775 5.192396 3.033396 3.667866 3.797504 2.209803 3.150778 3.955320 3.755744 2.383827 2.738868 2.544292 3.754292 3.093881 3.458656 4.334747 3.773681 3.720722 1.093706 0.000000 7.077618 4.853491 4.777482 4.359433 6.005833 5.366339 3.577975 4.972464 4.498986 6.866037 7.896654 7.532839 6.234373 7.192158 4.436075 2.181746 5.894206 6.201477 6.262725 6.610179 4.503141 4.875116 5.410470 3.739705 4.617911 5.556797 4.962684 3.923417 2.763056 3.115371 3.775586 2.564266 2.669993 3.706430 2.968048 2.469242 1.098102 1.766860 0.000000 5.631566 3.352479 3.102870 3.150581 4.629989 4.395384 2.800067 4.332644 4.057387 5.481636 6.546758 5.945344 5.105052 6.143933 3.556160 2.191560 4.908462 4.994041 5.499711 5.607917 3.256639 3.344652 4.250222 2.578427 4.248822 5.091508 4.843328 3.814830 3.472529 3.771795 4.338292 3.774493 2.796182 3.792165 2.589083 3.192444 1.096132 1.769382 1.769216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8196602 0.4234767 0.3493469</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">6 6 1 6 7 7 5 1 1 1 1 1 6 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105706 -0.000038098 0.000010593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154029 0.000150311 -0.000024930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063353 -0.000047508 0.000222940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019068 0.001138184 -0.000769225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000846830 -0.000060481 -0.000002113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313357 0.000639533 -0.000375812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002236063 -0.021171729 0.012959136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005814803 -0.001098005 0.000300435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368607 0.007122733 -0.003793741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055010 -0.000004861 -0.000004020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023801 0.000011854 -0.000007817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050597 0.000010099 0.000016239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704073 -0.001191598 0.000707347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049584 0.000033665 -0.000018884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003004340 0.006941923 -0.012963807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729624 0.012968390 0.004640727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002193045 -0.022507045 -0.007947808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014197356 0.008284390 0.002866567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006565825 0.014688289 -0.007114011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007929923 0.005052386 0.016169253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012500911 0.012240371 -0.013096373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014893614 0.004492608 0.005714773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004837196 -0.007422762 0.016058460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006060500 -0.011993515 0.000410205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022325552 0.016846259 0.024015928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007151828 0.003860731 0.018086664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012690286 0.007665989 0.002203622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005864146 0.003765350 0.018434973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019647050 -0.006853319 -0.032507928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005895774 -0.013647203 -0.009699295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011436154 -0.000709928 -0.009672486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007766043 -0.011492401 -0.013933276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000948553 -0.004153434 0.024426839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382536 0.013789397 -0.008626106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015461891 0.002737515 -0.007048564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046689 -0.011552717 -0.012718747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013993819 0.015924757 -0.009083043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215845 -0.010540234 0.011133604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242427 -0.014338450 -0.010962309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017772625 0.000458556 0.001991989</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032507928</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009867474</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-606.623528317</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT101093.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  1 22:25:43 2023</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C H C N N B H H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.380898 -0.399957 0.257616 -0.709438 0.173979 0.119903 -0.171169 0.197944 0.089279 0.208255 0.169280 0.207166 -0.027523 0.244999 0.247782 0.257859 -0.473007 0.142551 0.142697 0.156109 -0.669685 0.142251 0.179069 0.095902 -0.414141 0.159943 0.140101 0.131607 -0.480650 0.123466 0.127466 0.167097 -0.433253 0.149151 0.152458 0.143338 -0.643596 0.160931 0.173348 0.141770</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-10.28544 -10.25376 -10.25373 -10.25351 -10.25177 -10.25039 -10.25002 -10.24919 -10.24877 -6.80541 -1.14660 -1.01345 -0.89173 -0.87643 -0.86227 -0.83985 -0.76818 -0.76496 -0.75851 -0.75547 -0.72265 -0.69221 -0.66492 -0.63329 -0.61392 -0.58103 -0.57974 -0.55198 -0.54385 -0.52806 -0.51641 -0.51189 -0.50461 -0.50353 -0.49561 -0.49131 -0.48092 -0.46636 -0.45224 -0.44743 -0.44210 -0.44036 -0.43003 -0.42505 -0.40378 -0.39839 -0.38346 -0.38119 -0.37751 -0.37339 -0.33628 -0.33310 -0.30303</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.37751 -0.37339 -0.33628 -0.33310 -0.30303 0.03427 0.04693 0.04795 0.05027 0.06157</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                         size="3"
                         units="nonsi:debye">2.3982626 1.3879849 -0.6248429</array>
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                        id="a37"
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                        y3="-4.75574084"
                        z3="0.46093527"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a7 a15" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.95279999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H25BN2/c1-11(2,3)13(12(4,5)6)10-8-15(7)9-14-10/h8-9,13-14H,1-7H3">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE5068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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               <parameter dictRef="g:keyword">
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               </parameter>
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                      id="mol.l202.orient"
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               <formula concise="C12H25BN2"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H25BN2/c1-11(2,3)13(12(4,5)6)10-8-15(7)9-14-10/h8-9,13-14H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,25,29,33,37,1,2,13,4,15,16,7,6,5/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,13.4/rA:40nCC3HC3NNB4HHHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;s15;s17;s17;s17;s15;s21;s21;s21;s15;s25;s25;s25;s16;s29;s29;s29;s16;s33;s33;s33;s16;s37;s37;s37;/rC:1.6472,-.0616,-.0254;-.2797,-1.5297,.6948;.3693,-2.2671,1.1379;-1.6383,-1.4576,.5808;.2393,-.3992,.0862;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1752,-.8364,-.5827;1.7451,.8854,-.5543;2.0887,.0379,.9669;-.7933,.3275,-.3744;-.6764,1.2675,-.8902;-3.4094,-2.1617,2.4974;-3.3376,-3.4804,-.0884;-3.4513,-.6973,2.9731;-2.5048,-.182,2.7816;-4.2441,-.136,2.4661;-3.6465,-.6443,4.052;-2.3148,-2.8758,3.3139;-1.3348,-2.414,3.158;-2.539,-2.8138,4.387;-2.2324,-3.935,3.0575;-4.7599,-2.7995,2.8504;-4.9879,-2.6495,3.914;-5.5793,-2.36,2.272;-4.7607,-3.8776,2.6683;-4.8404,-3.7456,-.2844;-5.3388,-4.0512,.6359;-5.3544,-2.8537,-.6605;-4.9935,-4.5457,-1.0205;-2.7536,-3.2139,-1.4888;-3.1631,-2.2952,-1.9245;-1.6651,-3.1083,-1.4624;-2.9947,-4.0391,-2.1712;-2.6781,-4.7557,.4609;-3.1396,-5.0786,1.3985;-2.7761,-5.582,-.2557;-1.6082,-4.6073,.6478;</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">tbu_nmeimidazole</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>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 15 15 15 16 16 16 17 17 17 21 21 21 25 25 25 29 29 29 33 33 33 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 17 21 25 29 33 37 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4521 1.0907 1.0891 1.0907 1.0776 1.3652 1.3848 1.3803 1.6073 1.344 1.3195 1.3877 1.6428 1.644 0.9563 1.0786 1.5404 1.541 1.5347 1.5385 1.5405 1.5373 1.0946 1.0957 1.0977 1.0945 1.098 1.0929 1.0981 1.095 1.0934 1.0902 1.096 1.098 1.0961 1.0939 1.0976 1.0937 1.0981 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 7 7 7 17 17 21 7 7 7 29 29 33 15 15 15 18 18 19 15 15 15 22 22 23 15 15 15 26 26 27 16 16 16 30 30 31 16 16 16 34 34 35 16 16 16 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 17 21 25 21 25 25 29 33 37 33 37 37 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.0888 109.0667 110.1034 109.0279 109.4962 109.0332 132.0522 120.9006 107.0457 107.0389 144.798 108.1557 125.9401 126.3561 107.7031 108.6794 98.6977 112.5369 113.8992 102.1882 99.8247 124.1097 98.1995 109.5325 123.4943 126.9726 109.3703 109.6511 114.7465 107.2344 107.4645 108.0971 113.3483 109.9186 110.2873 106.5202 108.7581 107.8 111.711 111.3347 110.7459 107.6751 107.6363 107.5479 111.4103 110.2827 112.2311 107.3476 107.9353 107.4219 110.4076 111.7297 111.8472 107.5413 107.2071 107.8962 112.7887 111.1941 110.3138 107.6615 107.3342 107.31 111.3906 111.8409 110.5983 107.4836 107.5144 107.8208 111.7239 110.6523 111.5521 107.4369 107.8013 107.4724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 15 15 15 7 7 7 21 21 21 25 25 25 7 7 7 17 17 17 25 25 25 7 7 7 17 17 17 21 21 21 7 7 7 33 33 33 37 37 37 7 7 7 29 29 29 37 37 37 7 7 7 29 29 29 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 8 17 21 25 17 21 25 17 21 25 29 33 37 29 33 37 29 33 37 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">60.4071 -119.9235 179.9916 -0.339 -60.4087 119.2607 -179.7337 -0.94 -0.1907 178.6029 -0.4971 179.7823 179.8984 0.1778 0.1367 -179.1315 179.6645 72.5237 -75.4673 -1.5494 -108.6902 103.3189 -179.814 -0.0664 -0.0949 179.6527 -0.0253 -179.7618 0.947 116.3968 -115.3123 56.2317 -61.0926 177.0516 -48.6681 -165.9924 72.1517 -159.5923 83.0835 -38.7724 -151.3675 -32.2998 86.4249 -47.2092 71.8585 -169.4168 64.8817 -176.0506 -57.326 -56.5752 63.8467 -176.5446 62.2598 -177.3182 -57.7096 178.2709 -61.3072 58.3015 58.3783 177.4793 -62.7927 -60.2754 58.8256 178.5536 -175.8668 -56.7658 62.9622 -174.7603 -55.1265 65.9502 -52.8982 66.7356 -172.1878 62.5426 -177.8236 -56.7469 -65.053 56.0022 174.9384 173.9442 -65.0006 53.9355 58.0015 179.0567 -62.0072 -57.9957 62.3095 -177.5009 65.177 -174.5178 -54.3283 -178.239 -57.9338 62.2557 67.3974 -172.94 -53.3459 -57.4766 62.186 -178.2199 -172.5918 -52.9292 66.6649</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </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="229">0.00046 0.00174 0.00236 0.00332 0.00371 0.00435 0.00453 0.00492 0.00585 0.00712 0.01118 0.01219 0.01357 0.02145 0.02689 0.03505 0.03955 0.04390 0.04463 0.04501 0.04517 0.04557 0.04586 0.04601 0.04622 0.04624 0.04663 0.04675 0.04685 0.04736 0.04789 0.04969 0.05189 0.05299 0.05714 0.05917 0.06069 0.06136 0.09847 0.10351 0.11078 0.11497 0.11645 0.11685 0.11714 0.11768 0.12158 0.12269 0.12633 0.12817 0.13382 0.13716 0.13767 0.14015 0.14279 0.14425 0.14504 0.14778 0.15025 0.15372 0.15465 0.15525 0.16586 0.16792 0.16926 0.17898 0.18410 0.19108 0.19955 0.22852 0.23289 0.24042 0.27275 0.27402 0.27786 0.27899 0.29163 0.30623 0.30859 0.31676 0.32620 0.32653 0.32715 0.32747 0.32885 0.32981 0.33252 0.33325 0.33406 0.33549 0.33602 0.33829 0.34028 0.34145 0.34177 0.34283 0.34310 0.34548 0.34657 0.35161 0.37112 0.37675 0.37725 0.38480 0.40391 0.42971 0.47926 0.57615 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 66.80 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227215 0.00001149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001106 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.019685 0.002272</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.519926e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.527240 0.000000 2.801817 1.077630 0.000000 3.620834 1.365218 2.235162 0.000000 1.452131 1.384804 2.147492 2.211307 0.000000 3.581067 2.207572 3.271294 1.380296 2.175615 0.000000 5.222936 2.834316 3.402773 1.607310 3.818169 2.423072 0.000000 4.928995 3.163747 4.111395 1.880358 3.494857 1.374866 1.794077 0.000000 5.687294 3.641548 4.449179 2.276778 4.235656 2.248358 1.387691 0.956295 0.000000 1.090703 2.852943 2.875470 4.035091 2.094360 4.167501 5.577896 5.462516 6.160531 0.000000 1.089098 3.390112 3.833307 4.269110 2.080405 3.881623 5.866863 5.255264 6.108667 1.774919 0.000000 1.090704 2.853180 2.880656 4.034312 2.094542 4.164255 5.584064 5.456277 6.156135 1.781386 1.774978 0.000000 2.495792 2.203628 3.220278 2.193835 1.344013 1.319497 3.608329 2.672054 3.567323 3.195275 2.605187 3.191952 0.000000 2.813062 3.239438 4.207115 3.242744 2.137708 2.148589 4.558785 3.337157 4.286952 3.557026 2.474343 3.550541 1.078614 0.000000 6.028616 3.666562 4.017230 2.702998 4.715196 3.522938 1.642774 2.885486 2.363678 6.513921 6.720634 6.116318 4.613834 5.541217 0.000000 6.044861 3.710731 4.088706 2.725303 4.724212 3.492323 1.644012 2.843884 2.325301 6.134016 6.716495 6.552623 4.588622 5.501624 2.903535 0.000000 5.948991 3.992851 4.519959 3.096571 4.695084 3.446089 2.598082 2.930404 2.708163 6.657422 6.476948 5.937767 4.395582 5.146452 1.540371 4.139040 0.000000 5.013270 3.334939 3.912774 2.687318 3.852565 2.930794 2.810795 2.867312 2.994230 5.800779 5.507216 4.943806 3.626161 4.350438 2.195070 4.450824 1.094595 0.000000 6.396927 4.560277 5.252549 3.477293 5.082708 3.453515 2.866808 2.661835 2.413373 7.140951 6.785060 6.510129 4.493492 5.095436 2.191170 4.304887 1.095650 1.768289 0.000000 6.707313 4.836293 5.220364 4.091936 5.557592 4.498993 3.571069 4.021540 3.749178 7.443749 7.254489 6.547899 5.355195 6.074707 2.185303 5.028106 1.097692 1.769500 1.769351 0.000000 5.896477 3.579577 3.508621 3.152622 4.803640 4.294472 2.603063 4.063558 3.713179 6.285148 6.752252 5.778295 5.116602 6.125859 1.540974 3.603817 2.480705 2.752433 3.456470 2.701401 0.000000 4.955890 2.821852 2.647046 2.765710 3.996685 3.927604 2.827295 4.056674 3.960156 5.366789 5.844136 4.746917 4.504133 5.511412 2.191779 3.960795 2.731531 2.548025 3.759252 3.045454 1.094500 0.000000 6.675927 4.515006 4.394756 4.139766 5.660881 5.177407 3.571917 4.901732 4.518420 7.129614 7.513590 6.422158 5.965369 6.926401 2.180173 4.594684 2.703927 3.082972 3.710466 2.458739 1.097963 1.766376 0.000000 6.289570 3.896245 3.638125 3.553098 5.238258 4.828422 2.875829 4.573879 4.139276 6.502248 7.218165 6.231045 5.658401 6.713539 2.200769 3.365256 3.460618 3.772941 4.339209 3.717143 1.092898 1.768916 1.765928 0.000000 7.537708 5.131359 5.433696 4.086119 6.196260 4.794907 2.676682 3.845332 3.044743 7.983433 8.214961 7.648599 5.992599 6.870797 1.534673 3.335085 2.479291 3.455660 2.740061 2.707143 2.489784 3.460400 2.700685 2.778550 0.000000 8.138846 5.812418 6.045913 4.873523 6.858515 5.566808 3.623610 4.689489 3.962395 8.649723 8.820147 8.123125 6.696845 7.550690 2.176323 4.408314 2.656610 3.679227 2.994544 2.416454 2.748921 3.737889 2.499540 3.158915 1.098122 0.000000 7.923562 5.591279 6.056474 4.382504 6.517520 4.819105 2.903470 3.650912 2.768108 8.402543 8.495157 8.139455 6.093609 6.870031 2.190560 3.442653 2.790047 3.802088 2.601261 3.138115 3.465279 4.336281 3.731239 3.781400 1.094999 1.769099 0.000000 7.929638 5.430162 5.590460 4.468099 6.615603 5.342333 2.989065 4.429287 3.586361 8.241640 8.683159 8.070921 6.533106 7.471106 2.190791 3.127692 3.452843 4.331232 3.782523 3.689244 2.720787 3.757459 3.003554 2.558692 1.093382 1.764011 1.769271 0.000000 7.465072 5.164178 5.599104 4.029507 6.094120 4.527591 2.659815 3.505326 2.728284 7.600702 8.055285 7.993272 5.742582 6.545035 3.506377 1.538505 4.672565 5.249210 4.577081 5.463291 4.481359 5.090406 5.290167 4.243283 3.275366 4.341617 3.000148 2.956707 0.000000 8.072012 5.652906 6.001454 4.519219 6.689785 5.133064 2.972039 4.042925 3.145373 8.263118 8.715931 8.485102 6.391774 7.235701 3.279931 2.203380 4.502651 5.254147 4.458316 5.112806 4.206870 5.007325 4.841551 3.940476 2.608792 3.582493 2.365358 2.120198 1.090205 0.000000 7.564469 5.416850 6.028213 4.159270 6.153944 4.321024 2.878618 3.137035 2.384261 7.795522 8.024652 8.149183 5.568279 6.238692 3.772846 2.188001 4.634106 5.206365 4.288857 5.477799 5.003545 5.561622 5.779703 4.973884 3.561259 4.593734 2.982289 3.532993 1.095973 1.764855 0.000000 8.074347 5.853025 6.213707 4.832977 6.767511 5.330996 3.611926 4.409188 3.722248 8.083300 8.667300 8.666930 6.465829 7.242086 4.535246 2.178397 5.756532 6.300102 5.671284 6.539561 5.361984 5.948945 6.185838 4.962509 4.252933 5.286340 3.995161 3.756066 1.097971 1.762775 1.767142 0.000000 5.607592 3.704692 4.189094 2.934546 4.400008 3.348859 2.607985 3.038175 2.919099 5.546739 6.157567 6.328688 4.198353 4.975575 4.174557 1.540507 5.169992 5.243126 5.228397 6.172559 4.834539 4.924002 5.893262 4.632528 4.798452 5.873756 4.780931 4.663742 2.467395 3.449378 2.753170 2.647618 0.000000 5.633317 3.969996 4.675162 3.050127 4.383353 2.988923 2.830293 2.577330 2.612963 5.694364 6.007003 6.433121 3.859745 4.466186 4.430823 2.192361 5.159797 5.200644 5.010844 6.219195 5.338353 5.402721 6.363448 5.326884 5.060021 6.127342 4.842869 5.113780 2.758100 3.791115 2.590662 3.038444 1.096142 0.000000 4.724287 3.010853 3.407105 2.626842 3.655709 3.149380 2.872160 3.298037 3.420270 4.547924 5.329562 5.467329 3.707956 4.522541 4.429324 2.196273 5.355181 5.223046 5.560510 6.356597 4.825938 4.684018 5.921638 4.629784 5.317248 6.337001 5.461387 5.218943 3.446187 4.334434 3.783996 3.652250 1.093892 1.765956 0.000000 6.478550 4.677843 5.040487 4.009661 5.366837 4.422749 3.577991 4.067451 3.861750 6.285540 7.023575 7.232586 5.209814 5.930961 5.049013 2.183524 6.151469 6.296626 6.188707 7.118850 5.648170 5.813497 6.687174 5.284971 5.465223 6.552395 5.407578 5.154193 2.655751 3.657107 3.042343 2.361304 1.097647 1.769332 1.770977 0.000000 6.401499 4.026691 3.992294 3.460233 5.256468 4.565895 2.611281 4.173809 3.694821 6.324912 7.240002 6.779146 5.485389 6.489393 3.378014 1.537330 4.835322 5.131715 5.273997 5.544143 3.435929 3.816061 4.382245 2.759412 3.724263 4.657823 4.175710 3.159249 2.500308 2.757962 3.469609 2.756774 2.486862 3.461214 2.727518 2.746234 0.000000 7.078902 4.611810 4.503914 4.004255 5.919051 5.162940 2.918366 4.638756 4.019496 7.082953 7.952536 7.327995 6.154174 7.181826 3.128655 2.191861 4.666126 5.127614 5.175775 5.192396 3.033396 3.667866 3.797504 2.209803 3.150778 3.955320 3.755744 2.383827 2.738868 2.544292 3.754292 3.093881 3.458656 4.334747 3.773681 3.720722 1.093706 0.000000 7.077618 4.853491 4.777482 4.359433 6.005833 5.366339 3.577975 4.972464 4.498986 6.866037 7.896654 7.532839 6.234373 7.192158 4.436075 2.181746 5.894206 6.201477 6.262725 6.610179 4.503141 4.875116 5.410470 3.739705 4.617911 5.556797 4.962684 3.923417 2.763056 3.115371 3.775586 2.564266 2.669993 3.706430 2.968048 2.469242 1.098102 1.766860 0.000000 5.631566 3.352479 3.102870 3.150581 4.629989 4.395384 2.800067 4.332644 4.057387 5.481636 6.546758 5.945344 5.105052 6.143933 3.556160 2.191560 4.908462 4.994041 5.499711 5.607917 3.256639 3.344652 4.250222 2.578427 4.248822 5.091508 4.843328 3.814830 3.472529 3.771795 4.338292 3.774493 2.796182 3.792165 2.589083 3.192444 1.096132 1.769382 1.769216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8196602 0.4234767 0.3493469</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-606.623528317</scalar>
               </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">IDoAtm=1111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</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">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  0 Test12= 2.59D-14 1.00D-09 XBig12= 7.85D+01 1.48D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    59 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  1 Test12= 2.59D-14 1.00D-09 XBig12= 6.60D+00 2.77D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  2 Test12= 2.59D-14 1.00D-09 XBig12= 1.07D-01 3.12D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  3 Test12= 2.59D-14 1.00D-09 XBig12= 9.39D-04 3.10D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  4 Test12= 2.59D-14 1.00D-09 XBig12= 7.64D-06 2.66D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  5 Test12= 2.59D-14 1.00D-09 XBig12= 4.69D-08 1.61D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  6 Test12= 2.59D-14 1.00D-09 XBig12= 2.82D-10 1.09D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  7 Test12= 2.59D-14 1.00D-09 XBig12= 1.66D-12 1.13D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.59D-14 1.00D-09 XBig12= 8.62D-15 1.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   862 with   123 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      198.35 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.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.377508 -0.373389 -0.336282 -0.333097 -0.303031 0.034272 0.046932 0.047955 0.050274 0.061569</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.413278 1.613149 1.280367 1.491831 1.325828 0.138551 0.145889 0.399054 0.116322 0.443525</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.037421591196D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT70340.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  1 22:35:46 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-10.28544 -10.25376 -10.25373 -10.25351 -10.25177 -10.25039 -10.25002 -10.24919 -10.24877 -6.80541 -1.14660 -1.01345 -0.89173 -0.87643 -0.86227 -0.83985 -0.76818 -0.76496 -0.75851 -0.75547 -0.72265 -0.69221 -0.66492 -0.63329 -0.61392 -0.58103 -0.57974 -0.55198 -0.54385 -0.52806 -0.51641 -0.51189 -0.50461 -0.50353 -0.49561 -0.49131 -0.48092 -0.46636 -0.45224 -0.44743 -0.44210 -0.44036 -0.43003 -0.42505 -0.40378 -0.39839 -0.38346 -0.38119 -0.37751 -0.37339 -0.33628 -0.33310 -0.30303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="446">0.03427 0.04693 0.04795 0.05027 0.06157 0.06202 0.06443 0.07027 0.07422 0.07840 0.08195 0.08762 0.08905 0.09278 0.09847 0.09961 0.10415 0.10834 0.11110 0.11310 0.11826 0.12245 0.12612 0.13120 0.13541 0.13823 0.14038 0.14319 0.15035 0.15231 0.15286 0.15983 0.16131 0.16544 0.16790 0.16957 0.17492 0.17798 0.18158 0.18331 0.18594 0.18750 0.19239 0.19786 0.19933 0.20487 0.20529 0.20631 0.21065 0.21168 0.21378 0.21673 0.21970 0.22152 0.22376 0.22576 0.23192 0.23486 0.23675 0.24155 0.24383 0.24543 0.24772 0.24882 0.25210 0.25711 0.26098 0.26342 0.26647 0.27150 0.27439 0.27914 0.28019 0.28437 0.28809 0.29032 0.29891 0.30284 0.30578 0.30837 0.31304 0.31608 0.32015 0.32391 0.32821 0.33328 0.33554 0.33671 0.33960 0.34654 0.34880 0.35261 0.35411 0.35723 0.36317 0.36983 0.37607 0.37798 0.38070 0.38417 0.38846 0.39282 0.40074 0.40196 0.41028 0.41579 0.42023 0.42576 0.42838 0.43132 0.43721 0.44022 0.44621 0.45413 0.45653 0.46758 0.47593 0.48328 0.49034 0.49541 0.49888 0.53391 0.53635 0.54663 0.55258 0.55575 0.55782 0.57630 0.57856 0.58457 0.58648 0.59799 0.61928 0.62018 0.62627 0.63696 0.65231 0.65642 0.66235 0.66609 0.67164 0.68117 0.68365 0.69242 0.69540 0.69952 0.70495 0.70922 0.71621 0.72239 0.73103 0.73252 0.74520 0.74646 0.75295 0.76085 0.76189 0.77075 0.77804 0.78344 0.78798 0.79044 0.79853 0.80345 0.80949 0.81204 0.81464 0.82889 0.83584 0.84029 0.84640 0.85182 0.85566 0.85651 0.86409 0.86727 0.87905 0.88363 0.89228 0.89924 0.90443 0.90570 0.92205 0.92782 0.93368 0.94345 0.95016 0.95379 0.96961 0.98357 0.99682 1.02234 1.02777 1.03176 1.05310 1.06418 1.06993 1.08518 1.09943 1.10740 1.11864 1.12676 1.14662 1.15898 1.16949 1.17404 1.18999 1.19891 1.21302 1.21708 1.23742 1.25610 1.26517 1.26859 1.29341 1.31304 1.33218 1.35328 1.37115 1.38489 1.39448 1.41281 1.42288 1.45330 1.46333 1.47160 1.48740 1.50733 1.51307 1.53481 1.54022 1.54718 1.55270 1.56834 1.57951 1.59592 1.61522 1.61802 1.62568 1.63246 1.63782 1.64033 1.65215 1.65528 1.66142 1.66676 1.67498 1.67558 1.68442 1.69940 1.70479 1.70865 1.72227 1.73010 1.73398 1.74386 1.75517 1.76398 1.77414 1.77829 1.78273 1.78571 1.79575 1.80774 1.81254 1.81813 1.82732 1.83254 1.84185 1.85364 1.85847 1.86636 1.87248 1.87933 1.89246 1.90446 1.90895 1.91738 1.91944 1.93199 1.94368 1.95058 1.96427 1.96927 1.98148 1.98914 2.00184 2.01289 2.05366 2.06719 2.07764 2.08884 2.09807 2.11670 2.12684 2.14256 2.14796 2.15678 2.16425 2.17501 2.18623 2.20008 2.20718 2.22852 2.25778 2.26612 2.27253 2.28151 2.28640 2.29860 2.31356 2.32893 2.35482 2.36265 2.37879 2.39180 2.40836 2.43213 2.43695 2.46107 2.47134 2.49936 2.52332 2.53394 2.53867 2.54971 2.55958 2.56794 2.57625 2.57930 2.58102 2.59294 2.61513 2.62483 2.62996 2.63691 2.64092 2.65041 2.65606 2.65755 2.66685 2.67442 2.67732 2.68221 2.68933 2.69225 2.69847 2.70801 2.71319 2.72592 2.73309 2.74379 2.75577 2.76153 2.77090 2.78149 2.80793 2.81129 2.84265 2.85056 2.86112 2.87466 2.88515 2.90010 2.91063 2.92410 2.93096 2.93899 2.94802 2.96125 2.96362 2.98747 3.01345 3.03309 3.04183 3.05037 3.06161 3.07156 3.08160 3.09273 3.11083 3.16111 3.17393 3.21829 3.23261 3.23735 3.25456 3.26489 3.28084 3.29902 3.37664 3.41005 3.43070 3.44827 3.47031 3.50199 3.60638 3.63281 3.66650 3.69084 3.70943 3.83662 3.84827 3.85939 3.88715 3.89626 3.90422 3.90787 3.91244 3.92401 3.93766 3.94538 3.94696 3.95540 3.96189 3.97002 3.97727 4.02316 4.05166 4.08236 4.09523 4.17586 4.23600 4.40031 4.41052 4.43059 4.43978 4.74428 4.88984 5.08128 5.41363 14.88118 23.93767 23.99344 24.00558 24.05507 24.09634 24.13561 24.14173 24.14925 24.15608 24.16051 24.18686 24.33100 35.63075 35.81509</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.37751 -0.37339 -0.33628 -0.33310 -0.30303 0.03427 0.04693 0.04795 0.05027 0.06157</array>
                        <matrix cols="10"
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                               delimiter="|"
                               dictRef="x:label"
                               size="505">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   H  1S|2S|3S|4S|5PX|5PY|5PZ|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ|37  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38  H  1S|2S|3S|4S|5PX|5PY|5PZ|39  H  1S|2S|3S|4S|5PX|5PY|5PZ|40  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="505">1.10433 0.88496 0.17961 0.22835 0.23088 0.73787 0.45465 0.53954 0.54559 0.48056 0.14313 0.32994 0.34706 0.11513 -0.02100 0.00544 0.00981 0.00984 0.01446 0.00830 0.01648 0.01125 1.10436 0.88464 0.23771 0.20133 0.20246 0.74709 0.52133 0.47467 0.49213 0.46928 0.18894 0.18912 0.33381 0.05055 0.01486 0.04995 0.04314 0.00766 0.01467 0.01126 0.01662 0.02310 0.27042 0.48421 0.03143 -0.05597 0.00736 0.01011 0.00865 1.10457 0.88439 0.24832 0.20138 0.17723 0.76181 0.54511 0.48055 0.43881 0.52672 0.20369 0.20206 0.30529 0.35907 0.10704 0.25388 0.14757 0.01042 0.01424 0.01337 0.02354 0.01727 1.09531 0.89603 0.25271 0.26406 0.28030 0.85535 0.58441 0.60581 0.63575 0.61400 0.29881 0.37311 0.49018 -0.31771 -0.00618 -0.05896 -0.05874 0.00651 0.00762 0.00518 0.01006 0.01151 1.09553 0.89571 0.28257 0.24839 0.24639 0.87852 0.63149 0.57170 0.56838 0.73967 0.37740 0.32508 0.45400 -0.43728 -0.01510 -0.02884 -0.04756 0.00523 0.00613 0.00506 0.00904 0.00996 1.13245 0.85423 0.13937 0.14316 0.18103 0.62519 0.32859 0.34043 0.39654 0.19839 0.04029 0.09879 0.11128 0.06462 0.14696 0.03661 0.03862 0.02914 0.02001 0.02983 0.01626 0.02677 0.18836 0.42053 0.10936 -0.05343 0.03031 0.01846 0.00713 0.26181 0.56640 0.19627 -0.04546 0.00850 0.00550 0.00271 0.27136 0.47768 0.02518 -0.00443 0.00540 0.00896 0.00740 0.27118 0.48194 0.04382 0.01048 0.00332 0.01167 0.00721 0.27137 0.47736 0.02632 -0.00339 0.00472 0.00510 0.01194 1.10442 0.88471 0.21361 0.22466 0.19911 0.75896 0.47931 0.50703 0.48046 0.45344 0.08782 0.19304 0.28677 -0.11607 0.01873 0.04130 0.03728 0.00893 0.02696 0.01211 0.02760 0.03111 0.26984 0.48499 0.02773 -0.05280 0.00289 0.01371 0.00864 1.10444 0.88513 0.19871 0.19727 0.22347 0.72170 0.48895 0.48446 0.53510 0.52420 0.25970 0.26050 0.35010 -0.46087 -0.14561 -0.04900 0.11260 0.01257 0.01261 0.01145 0.01684 0.01510 1.10444 0.88513 0.19839 0.21403 0.20694 0.72213 0.48828 0.51512 0.50491 0.52457 0.26158 0.32486 0.29411 -0.39019 -0.11445 0.05841 0.05734 0.01525 0.01291 0.01273 0.01517 0.01241 1.10433 0.88487 0.21597 0.21141 0.21334 0.73614 0.50825 0.50324 0.50351 0.49432 0.35215 0.25571 0.34806 0.21226 0.03157 -0.01496 0.01874 0.01430 0.00471 0.00761 0.00692 0.01380 0.27283 0.47658 0.05956 -0.02550 0.01090 0.00616 0.00530 0.27255 0.48379 0.06177 0.00035 0.00889 0.00647 0.00654 0.27227 0.48040 0.07335 -0.00052 0.00514 0.00441 0.01217 1.10432 0.88488 0.21389 0.21612 0.21117 0.73478 0.50690 0.50939 0.50156 0.49264 0.29694 0.32754 0.33091 0.19629 0.00392 0.02232 0.02542 0.01734 0.00530 0.00357 0.01308 0.00782 0.27312 0.47668 0.08321 -0.00074 0.01085 0.00642 0.00513 0.27193 0.48021 0.07325 -0.00735 0.00497 0.00484 0.01196 0.27349 0.47714 0.07287 0.01110 0.00480 0.01238 0.00548 1.10431 0.88489 0.21253 0.21506 0.21393 0.73545 0.50560 0.50670 0.50464 0.48082 0.27063 0.32107 0.35013 0.07215 -0.02247 -0.01035 0.03963 0.01308 0.01087 0.00301 0.01311 0.00746 0.27239 0.48053 0.07593 -0.00847 0.00482 0.00496 0.01195 0.27287 0.48021 0.06327 -0.01116 0.00883 0.00590 0.00713 0.27371 0.48032 0.07608 -0.01092 0.00467 0.01262 0.00531 1.10431 0.88490 0.21083 0.21401 0.21690 0.73503 0.50363 0.50464 0.50943 0.48438 0.25017 0.34257 0.34313 0.14192 -0.01116 0.02497 -0.01683 0.00569 0.01076 0.01134 0.00874 0.01055 0.27422 0.47642 0.08123 0.02329 0.00621 0.00559 0.01134 0.27242 0.48344 0.06150 -0.00342 0.00612 0.01000 0.00583 0.27229 0.48126 0.07717 -0.00252 0.00454 0.00888 0.00837 1.10433 0.88488 0.21600 0.21496 0.20981 0.73637 0.50885 0.50609 0.50033 0.48474 0.33290 0.34466 0.27263 0.13230 -0.00920 0.00962 0.01811 0.00953 0.00588 0.01565 0.01219 0.00429 0.27263 0.48122 0.06369 -0.00211 0.00585 0.01032 0.00570 0.27306 0.47878 0.06156 -0.00409 0.01269 0.00503 0.00465 0.27248 0.48001 0.07098 -0.01347 0.00518 0.00912 0.00739 1.10432 0.88487 0.21443 0.20994 0.21633 0.73514 0.50646 0.50080 0.50917 0.48942 0.32705 0.29649 0.33651 0.11367 -0.00522 0.06184 0.01768 0.00818 0.00569 0.01405 0.01459 0.00504 0.27353 0.47735 0.07337 -0.02091 0.00630 0.00525 0.01090 0.27189 0.48028 0.07184 -0.00743 0.00485 0.00883 0.00807 0.27267 0.48067 0.06848 -0.01780 0.01194 0.00483 0.00503</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C H C N N B H H H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.376193 -0.278683 0.243796 -1.026321 0.154896 0.178532 0.001461 0.279287 0.004280 0.208460 0.170383 0.206585 0.038709 0.245000 0.240594 0.075932 -0.626223 0.194163 0.159643 0.152786 -0.626092 0.145329 0.160207 0.142749 -0.432241 0.157888 0.172938 0.158211 -0.489929 0.121697 0.164116 0.150007 -0.514923 0.162695 0.168319 0.168311 -0.566447 0.174214 0.161675 0.174188</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 4 5 6 7 13 15 16 17 21 25 29 33 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C N N B C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.209236 -0.034887 -1.026321 0.154896 0.457818 0.005742 0.283709 0.240594 0.075932 -0.119632 -0.177807 0.056797 -0.054110 -0.015597 -0.056370</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">213.311 20.402 197.225 -8.593 -9.675 184.520</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">199.087 4.528 191.131 -0.388 -14.018 173.524</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">-1131.3376 -18.4295 -13.4355 -6.2465 -0.0005 -0.0004 -0.0003 45.2705 56.7875</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-1131.3365 45.2521 56.7220 69.7804 72.4620 101.1129 148.2090 182.1015 193.3970 221.2419 234.8881 249.2230 265.0523 267.3779 280.0532 287.7041 310.1310 316.1386 326.4523 344.1432 356.4366 380.4280 401.9334 409.1863 414.6211 432.9148 488.6071 558.8074 630.2082 683.6154 711.0640 717.7872 760.2996 772.8124 827.1972 833.5470 836.8747 897.3889 947.8141 949.2012 954.3839 956.3865 957.8861 959.0288 971.0913 1018.5763 1034.8716 1035.8602 1045.3962 1056.0453 1064.0357 1096.1396 1137.9150 1153.2762 1176.6695 1194.3355 1214.7896 1223.5693 1228.4746 1232.6672 1259.9570 1271.7715 1272.5163 1294.9125 1391.0599 1393.4217 1394.7987 1396.8102 1400.1487 1420.7953 1426.5993 1430.4115 1464.8628 1480.1858 1481.8183 1483.0888 1486.9891 1488.5758 1489.4610 1492.4363 1501.5588 1504.0061 1509.0570 1514.7137 1518.1475 1521.0327 1524.9032 1565.9109 1612.0820 1830.0639 1972.4459 3006.5699 3008.4541 3009.3631 3010.9537 3015.3959 3018.3804 3068.4540 3071.0248 3072.6073 3075.3340 3077.2112 3078.7480 3084.5335 3099.3225 3102.2172 3104.2740 3111.3897 3120.6710 3144.5375 3147.9683 3169.2180 3277.2070 3282.4391</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">1.1141 2.9394 3.1595 2.5129 1.3337 2.4402 2.7486 3.3489 3.0032 1.4170 1.2015 2.4608 1.4455 2.0979 1.4080 1.5206 2.0627 1.6061 1.2746 2.3421 1.3056 2.2168 2.2605 2.2602 2.1096 2.7671 2.2692 2.3981 2.9406 4.3286 1.7401 2.0400 4.1826 1.5448 2.3149 3.0731 1.4664 3.5934 1.7382 1.7375 1.4804 1.6194 1.3623 1.2185 2.3768 3.1053 1.3852 1.4063 1.4509 2.3584 2.0381 1.5050 1.2328 1.3167 1.6481 1.0712 2.6192 2.4031 2.3036 2.6213 2.5609 1.5524 2.7394 4.7883 1.2344 1.5600 1.4895 1.3557 1.7894 1.2216 1.4349 2.3252 1.2907 1.0468 1.0460 1.0479 1.0364 1.0457 1.0476 1.0461 1.0497 1.0521 1.0547 1.0515 1.0578 1.1464 1.0526 3.8381 5.0025 1.0666 1.0707 1.0386 1.0390 1.0401 1.0407 1.0427 1.0427 1.0332 1.0987 1.0986 1.0981 1.0973 1.0958 1.0928 1.1009 1.1001 1.0997 1.1006 1.0990 1.0937 1.1064 1.1048 1.0979 1.1008</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
