<?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-IRENE4088</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_quinoline_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2024</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">AS64L-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</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.37962"
                        y3="1.85967"
                        z3="-0.29762"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.29057"
                        y3="0.50293"
                        z3="-0.04076"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.55637"
                        y3="-0.13895"
                        z3="0.0241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.80585"
                        y3="0.50993"
                        z3="-0.15993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.80202"
                        y3="1.89877"
                        z3="-0.41948"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59959"
                        y3="2.54994"
                        z3="-0.48179"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.5346"
                        y3="2.43752"
                        z3="-0.36341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.98027"
                        y3="-0.26541"
                        z3="-0.07717"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.7410"
                        y3="2.42049"
                        z3="-0.56438"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.57564"
                        y3="3.61622"
                        z3="-0.67867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.92505"
                        y3="-1.61744"
                        z3="0.17639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67753"
                        y3="-2.2131"
                        z3="0.35703"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.94013"
                        y3="0.22069"
                        z3="-0.21743"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.81919"
                        y3="-2.22146"
                        z3="0.24074"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.54918"
                        y3="-3.26699"
                        z3="0.56538"/>
                  <atom elementType="N"
                        id="a16"
                        x3="1.58262"
                        y3="-1.48145"
                        z3="0.27845"/>
                  <atom elementType="B"
                        id="a17"
                        x3="-1.1148"
                        y3="-0.32811"
                        z3="0.1536"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.82559"
                        y3="-0.53305"
                        z3="-1.34355"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.88069"
                        y3="-1.3735"
                        z3="-2.22339"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.08753"
                        y3="-0.8795"
                        z3="-2.36774"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.69435"
                        y3="-2.35702"
                        z3="-1.77598"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.30995"
                        y3="-1.54222"
                        z3="-3.2210"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.14875"
                        y3="-1.30613"
                        z3="-1.24586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92701"
                        y3="-0.71826"
                        z3="-0.75092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.52475"
                        y3="-1.56492"
                        z3="-2.2463"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.02557"
                        y3="-2.23792"
                        z3="-0.6837"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.10438"
                        y3="0.77107"
                        z3="-2.11134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.61414"
                        y3="0.55769"
                        z3="-3.06158"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.74136"
                        y3="1.45668"
                        z3="-1.54622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.17954"
                        y3="1.30138"
                        z3="-2.35881"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.9843"
                        y3="0.24379"
                        z3="1.46174"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.89386"
                        y3="-0.85753"
                        z3="2.03795"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.41105"
                        y3="-0.5022"
                        z3="2.94107"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.65955"
                        y3="-1.18015"
                        z3="1.33039"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.30947"
                        y3="-1.74136"
                        z3="2.31548"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.01493"
                        y3="0.62782"
                        z3="2.59563"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.33133"
                        y3="-0.19905"
                        z3="2.82635"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.40338"
                        y3="1.49824"
                        z3="2.3394"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.56188"
                        y3="0.86934"
                        z3="3.51791"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-2.87238"
                        y3="1.46476"
                        z3="1.17267"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.65686"
                        y3="1.23009"
                        z3="0.44733"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.37007"
                        y3="1.81089"
                        z3="2.09013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.30189"
                        y3="2.3125"
                        z3="0.78001"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.62471"
                        y3="-1.85942"
                        z3="0.41338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="C17H25BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H25BN/c1-16(2,3)18(17(4,5)6)14-11-7-9-13-10-8-12-19-15(13)14/h7-12,19H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s16;/rC:.3796,1.8597,-.2976;.2906,.5029,-.0408;1.5564,-.1389,.0241;2.8058,.5099,-.1599;2.802,1.8988,-.4195;1.5996,2.5499,-.4818;-.5346,2.4375,-.3634;3.9803,-.2654,-.0772;3.741,2.4205,-.5644;1.5756,3.6162,-.6787;3.9251,-1.6174,.1764;2.6775,-2.2131,.357;4.9401,.2207,-.2174;4.8192,-2.2215,.2407;2.5492,-3.267,.5654;1.5826,-1.4814,.2784;-1.1148,-.3281,.1536;-1.8256,-.5331,-1.3436;-.8807,-1.3735,-2.2234;.0875,-.8795,-2.3677;-.6944,-2.357,-1.776;-1.3099,-1.5422,-3.221;-3.1488,-1.3061,-1.2459;-3.927,-.7183,-.7509;-3.5248,-1.5649,-2.2463;-3.0256,-2.2379,-.6837;-2.1044,.7711,-2.1113;-2.6141,.5577,-3.0616;-2.7414,1.4567,-1.5462;-1.1795,1.3014,-2.3588;-1.9843,.2438,1.4617;-2.8939,-.8575,2.0379;-3.411,-.5022,2.9411;-3.6595,-1.1802,1.3304;-2.3095,-1.7414,2.3155;-1.0149,.6278,2.5956;-.3313,-.1991,2.8264;-.4034,1.4982,2.3394;-1.5619,.8693,3.5179;-2.8724,1.4648,1.1727;-3.6569,1.2301,.4473;-3.3701,1.8109,2.0901;-2.3019,2.3125,.78;.6247,-1.8594,.4134;</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_quinoline_prot.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_quinoline_prot.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=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_quinoline_prot</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 44 18 31 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3837 1.4138 1.0835 1.4207 1.6442 1.4199 1.3666 1.4129 1.4097 1.3688 1.0839 1.0846 1.3767 1.085 1.3942 1.081 1.0819 1.3192 1.0386 1.6699 1.6716 1.5406 1.5356 1.5388 1.0965 1.0965 1.0991 1.0937 1.0997 1.0952 1.0993 1.0932 1.0944 1.5402 1.5404 1.5372 1.0997 1.0913 1.0953 1.0974 1.0942 1.0991 1.0939 1.0997 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 44 44 18 31 31 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">123.9487 118.6776 117.3737 113.2114 124.9272 121.8552 124.8645 117.9971 117.1381 118.0755 118.3042 123.6201 118.578 119.6925 121.7294 121.3202 118.9866 119.693 121.1675 118.8811 119.9515 118.6424 121.7727 119.5846 123.1806 119.867 116.9523 124.8792 111.3442 123.7741 108.6547 111.3565 121.4779 108.5365 111.8092 114.8622 106.8688 106.7683 107.5958 111.7769 111.134 111.2594 107.925 107.1297 107.4013 111.7972 110.8079 111.3512 107.1502 107.7615 107.7718 110.5377 112.2796 111.7385 107.3609 106.8857 107.7808 110.8119 109.5114 115.1562 105.933 107.2852 107.6958 110.7273 112.5299 110.898 107.338 107.6714 107.4616 111.0342 112.1887 111.0561 107.4857 107.4055 107.4469 111.6294 110.7679 112.4253 107.2282 107.5798 106.9409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 2 2 2 18 18 18 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 17 3 17 5 10 5 10 4 16 4 16 18 31 18 31 5 8 5 8 12 44 12 44 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 44 3 44 19 23 27 19 23 27 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">0.1249 -178.9773 -179.8604 1.0374 0.2051 -179.9575 -179.8094 0.028 -0.4294 179.7606 178.7039 -1.1061 74.94 -61.4263 -104.0885 119.5452 0.4003 -179.4478 -179.7882 0.3637 179.4232 -1.1401 -0.4016 179.0352 -0.0392 -179.9864 179.8002 -0.147 -0.0538 179.9304 -179.8929 0.0913 -0.2449 179.9189 179.7012 -0.1351 -0.2477 179.9271 179.7682 -0.057 -179.6335 0.2336 0.1957 -179.9372 0.1007 -179.2682 179.976 0.6071 62.2906 179.925 -57.0989 -166.6085 -48.9741 74.002 -153.782 -37.2784 84.234 76.268 -167.2285 -45.7161 -60.6875 59.9598 179.5923 178.5729 -60.7799 58.8527 63.6569 -175.6958 -56.0633 69.1561 -171.3902 -51.447 -172.2139 -52.7602 67.183 -57.8558 61.5979 -178.459 -177.302 -57.4447 63.7967 62.3292 -177.8135 -56.5722 -52.0959 67.7614 -170.9972 175.9612 -63.9108 56.4953 57.2696 177.3976 -62.1963 -57.5583 62.5697 -177.0242 -52.3695 67.9292 -171.8064 67.1793 -172.522 -52.2576 -178.2743 -57.9756 62.2888 63.4604 -177.1252 -57.5459 -60.4046 59.0098 178.5891 -174.0492 -54.6347 64.9446</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00181 0.00210 0.00314 0.00338 0.00415 0.00462 0.00537 0.01387 0.01469 0.01782 0.01927 0.01994 0.02053 0.02149 0.02178 0.02233 0.02245 0.02295 0.02330 0.02389 0.02498 0.02562 0.02696 0.02918 0.03511 0.04540 0.04801 0.05068 0.05170 0.05227 0.05278 0.05326 0.05362 0.05492 0.05604 0.05628 0.05666 0.05820 0.05896 0.06446 0.06530 0.07615 0.08238 0.12836 0.13802 0.13942 0.14910 0.15354 0.15546 0.15561 0.15750 0.15814 0.15878 0.15965 0.15987 0.15997 0.16006 0.16027 0.16052 0.16089 0.16103 0.16117 0.16226 0.16302 0.16372 0.16442 0.16617 0.16875 0.17836 0.18551 0.19210 0.19366 0.21064 0.21363 0.21982 0.22145 0.22841 0.23296 0.24108 0.24952 0.25671 0.28181 0.28499 0.29212 0.29723 0.30614 0.31485 0.32873 0.33692 0.33704 0.33743 0.33779 0.33788 0.33796 0.34083 0.34128 0.34213 0.34309 0.34366 0.34396 0.34520 0.34625 0.34960 0.35234 0.35404 0.35461 0.35533 0.35728 0.35845 0.36253 0.36526 0.37887 0.38762 0.41232 0.42546 0.42967 0.43670 0.45422 0.46501 0.47886 0.48804 0.50324 0.51945 0.53971 0.56754 0.60565</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.71227010e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000003 0.001015 0.000192</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">-1.321046e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 44 18 31 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3813 1.4111 1.0854 1.4115 1.5951 1.4173 1.3758 1.4144 1.4104 1.3664 1.0833 1.083 1.3762 1.0845 1.3888 1.0805 1.0815 1.3276 1.0135 1.5944 1.5953 1.5408 1.5372 1.5568 1.0929 1.0957 1.0947 1.0894 1.0952 1.0944 1.0951 1.0914 1.0949 1.5528 1.5395 1.539 1.0952 1.0914 1.0976 1.0939 1.0938 1.095 1.0896 1.0953 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 44 44 18 31 31 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">122.918 119.2902 117.7918 115.8505 118.9282 125.2121 122.6473 120.5822 116.7696 118.5889 118.834 122.577 119.4472 119.2335 121.3189 120.5353 119.2525 120.2095 121.1351 118.8578 120.0071 118.5654 122.008 119.4265 123.2009 120.2893 116.5095 124.404 118.1274 117.4665 116.0901 116.5401 127.3561 113.883 117.2194 101.374 107.4202 107.3502 108.9935 112.4609 112.0511 109.8781 108.1926 107.4814 106.5 113.4044 109.5053 111.4245 107.3524 107.8381 107.0419 108.5898 112.4603 112.3049 107.7594 106.9327 108.5498 103.9414 113.2481 115.2559 107.4699 109.0632 107.5199 108.9239 112.8199 112.4045 107.5542 105.8861 108.9096 112.2554 111.7623 109.939 107.6319 107.6221 107.4181 113.3607 109.5144 111.1145 107.3834 107.9231 107.3011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 2 2 2 18 18 18 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 17 3 17 5 10 5 10 4 16 4 16 18 31 18 31 5 8 5 8 12 44 12 44 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 44 3 44 19 23 27 19 23 27 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">0.9946 -177.962 -178.9886 2.0547 -1.2294 179.3712 178.7541 -0.6453 -0.0008 179.6514 178.8815 -1.4663 95.3949 -83.3556 -83.4559 97.7936 -0.761 179.136 179.5744 -0.5286 -179.3789 1.1605 0.293 -179.1676 0.5473 -179.7046 -179.3457 0.4024 0.3255 -179.6809 -179.7818 0.2118 0.3964 179.7901 -179.3463 0.0474 0.1389 -179.9243 -179.8546 0.0822 179.4452 -0.3939 -0.4933 179.6676 0.1755 179.6394 -179.674 -0.2101 22.7617 149.341 -92.1829 -158.6445 -32.0653 86.4108 -102.6095 13.7048 138.1024 78.8022 -164.8834 -40.4858 -52.1387 69.9996 -171.8166 176.3161 -61.5456 56.6382 59.2258 -178.6359 -60.4521 52.7197 172.5934 -69.1782 -177.5955 -57.7218 60.5066 -61.5847 58.2891 176.5175 175.6089 -65.2299 57.5675 55.9051 175.0663 -62.1363 -60.1506 59.0106 -178.192 178.279 -62.3689 61.2571 57.9817 177.3338 -59.0403 -58.2921 61.06 -175.314 -55.9983 65.0501 -175.7613 58.2131 179.2615 -61.5499 175.4978 -63.4539 55.7347 56.0393 175.9301 -65.7054 -60.3758 59.515 177.8795 -176.6177 -56.7269</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">6</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">7</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">8</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">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">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">12</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">13</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">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">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">16</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">17</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">18</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">19</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">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">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">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">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">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">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">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">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">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">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">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">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">32</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">33</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">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">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">37</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">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">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">41</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">42</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">43</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">44</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">44</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.379617"
                                 y3="1.859671"
                                 z3="-0.297616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.290566"
                                 y3="0.502933"
                                 z3="-0.040755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.556367"
                                 y3="-0.138945"
                                 z3="0.024101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.805848"
                                 y3="0.509933"
                                 z3="-0.159925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.802019"
                                 y3="1.898767"
                                 z3="-0.41948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.599593"
                                 y3="2.54994"
                                 z3="-0.481794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.534603"
                                 y3="2.437522"
                                 z3="-0.363407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.980268"
                                 y3="-0.265411"
                                 z3="-0.077172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.7410"
                                 y3="2.420486"
                                 z3="-0.564378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.575639"
                                 y3="3.616218"
                                 z3="-0.678669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.925048"
                                 y3="-1.617442"
                                 z3="0.176387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.677531"
                                 y3="-2.213101"
                                 z3="0.357026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.940133"
                                 y3="0.220693"
                                 z3="-0.217434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.819188"
                                 y3="-2.221459"
                                 z3="0.240742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.549177"
                                 y3="-3.26699"
                                 z3="0.565379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="1.582617"
                                 y3="-1.481446"
                                 z3="0.278445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="-1.114796"
                                 y3="-0.328114"
                                 z3="0.153597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.82559"
                                 y3="-0.533047"
                                 z3="-1.343545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.880689"
                                 y3="-1.373499"
                                 z3="-2.223389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.087528"
                                 y3="-0.879498"
                                 z3="-2.367742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.694346"
                                 y3="-2.357018"
                                 z3="-1.775977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.30995"
                                 y3="-1.542218"
                                 z3="-3.221005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.148748"
                                 y3="-1.306133"
                                 z3="-1.245858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.927013"
                                 y3="-0.718255"
                                 z3="-0.750924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.524752"
                                 y3="-1.56492"
                                 z3="-2.246303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.025572"
                                 y3="-2.237923"
                                 z3="-0.683696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.104377"
                                 y3="0.771068"
                                 z3="-2.111338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.614139"
                                 y3="0.557686"
                                 z3="-3.061583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.741363"
                                 y3="1.456677"
                                 z3="-1.546218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.179538"
                                 y3="1.301375"
                                 z3="-2.35881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.984302"
                                 y3="0.243792"
                                 z3="1.46174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.893863"
                                 y3="-0.857529"
                                 z3="2.037945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.411047"
                                 y3="-0.502199"
                                 z3="2.941074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.659546"
                                 y3="-1.180154"
                                 z3="1.330386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.309471"
                                 y3="-1.741363"
                                 z3="2.315477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.014926"
                                 y3="0.627822"
                                 z3="2.595628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.331329"
                                 y3="-0.199046"
                                 z3="2.826351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.403383"
                                 y3="1.498237"
                                 z3="2.339399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.561882"
                                 y3="0.869335"
                                 z3="3.517911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.87238"
                                 y3="1.464763"
                                 z3="1.17267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.656859"
                                 y3="1.230087"
                                 z3="0.447325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.370074"
                                 y3="1.810887"
                                 z3="2.090133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.301887"
                                 y3="2.312503"
                                 z3="0.780012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.624709"
                                 y3="-1.859421"
                                 z3="0.413378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                        </bondArray>
                        <formula concise="C17H25BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.99959999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H25BN/c1-16(2,3)18(17(4,5)6)14-11-7-9-13-10-8-12-19-15(13)14/h7-12,19H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s16;/rC:.3796,1.8597,-.2976;.2906,.5029,-.0408;1.5564,-.1389,.0241;2.8058,.5099,-.1599;2.802,1.8988,-.4195;1.5996,2.5499,-.4818;-.5346,2.4375,-.3634;3.9803,-.2654,-.0772;3.741,2.4205,-.5644;1.5756,3.6162,-.6787;3.925,-1.6174,.1764;2.6775,-2.2131,.357;4.9401,.2207,-.2174;4.8192,-2.2215,.2407;2.5492,-3.267,.5654;1.5826,-1.4814,.2784;-1.1148,-.3281,.1536;-1.8256,-.533,-1.3435;-.8807,-1.3735,-2.2234;.0875,-.8795,-2.3677;-.6943,-2.357,-1.776;-1.3099,-1.5422,-3.221;-3.1487,-1.3061,-1.2459;-3.927,-.7183,-.7509;-3.5248,-1.5649,-2.2463;-3.0256,-2.2379,-.6837;-2.1044,.7711,-2.1113;-2.6141,.5577,-3.0616;-2.7414,1.4567,-1.5462;-1.1795,1.3014,-2.3588;-1.9843,.2438,1.4617;-2.8939,-.8575,2.0379;-3.411,-.5022,2.9411;-3.6595,-1.1802,1.3304;-2.3095,-1.7414,2.3155;-1.0149,.6278,2.5956;-.3313,-.199,2.8264;-.4034,1.4982,2.3394;-1.5619,.8693,3.5179;-2.8724,1.4648,1.1727;-3.6569,1.2301,.4473;-3.3701,1.8109,2.0901;-2.3019,2.3125,.78;.6247,-1.8594,.4134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.383707 0.000000 2.341518 1.420727 0.000000 2.779811 2.518113 1.419898 0.000000 2.425780 2.898134 2.429132 1.412885 0.000000 1.413766 2.469475 2.736403 2.391711 1.368845 0.000000 1.083531 2.127826 3.340733 3.862074 3.380303 2.140431 0.000000 4.186796 3.769029 2.429310 1.409705 2.487793 3.709115 5.269899 0.000000 3.418270 3.982045 3.416082 2.165249 1.083915 2.146905 4.280358 2.740194 0.000000 2.158964 3.427957 3.820407 3.381053 2.126223 1.084566 2.437588 4.605549 2.476212 0.000000 4.988494 4.213383 2.796389 2.427229 3.738981 4.817470 6.051661 1.376710 4.109437 5.800176 0.000000 4.721910 3.637674 2.381170 2.774638 4.186397 4.955010 5.697817 2.383096 4.842528 6.022274 1.394180 0.000000 4.846750 4.661475 3.411385 2.154562 2.725488 4.080991 5.908331 1.085040 2.529304 4.802306 2.136407 3.372347 0.000000 6.054357 5.292445 3.876828 3.416808 4.634774 5.801215 7.122793 2.151971 4.833049 6.741246 1.080955 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.6025 -89.0369 -115.3298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0191 0.1072 -5.1061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.0539 2.6195 -23.6734 -9.0191 0.1072 -5.1061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">162.5784 -15.7919 -1.6898 52.4851 -20.3561 -1.0598 -18.1071 -1.8460 3.6073 -15.1154</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 x3="0.327055"
                                 y3="0.663283"
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                           </atom>
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                                 id="a3"
                                 x3="1.431938"
                                 y3="-0.201982"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.772849"
                                 y3="0.244433"
                                 z3="-0.071287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.011195"
                                 y3="1.609253"
                                 z3="-0.356043">
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                                 x3="1.951763"
                                 y3="2.458615"
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                                 y3="-2.415445"
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                                 y3="-2.733899"
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                                 x3="1.9311"
                                 y3="-3.436516"
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                                 y3="-1.537941"
                                 z3="0.304421">
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                                 z3="-0.032835">
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                                 x3="-1.834896"
                                 y3="-0.373763"
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                                 x3="-0.793036"
                                 y3="-0.947155"
                                 z3="-2.349504">
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                                 x3="0.007832"
                                 y3="-0.236931"
                                 z3="-2.570206">
                              <property dictRef="g:atomicType">
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                                 id="a21"
                                 x3="-0.337814"
                                 y3="-1.86972"
                                 z3="-1.972378">
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                                 id="a25"
                                 x3="-3.377816"
                                 y3="-1.647627"
                                 z3="-2.196509">
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                                 id="a26"
                                 x3="-2.556606"
                                 y3="-2.363547"
                                 z3="-0.813435">
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                                 id="a27"
                                 x3="-2.433131"
                                 y3="0.9056"
                                 z3="-2.024743">
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                                 id="a28"
                                 x3="-2.836455"
                                 y3="0.638857"
                                 z3="-3.007274">
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                                 id="a29"
                                 x3="-3.246282"
                                 y3="1.333973"
                                 z3="-1.436229">
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                                 id="a30"
                                 x3="-1.677156"
                                 y3="1.680183"
                                 z3="-2.189944">
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                                 id="a31"
                                 x3="-1.938494"
                                 y3="0.456918"
                                 z3="1.363817">
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                                 x3="-1.97842"
                                 y3="-0.955972"
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                                 x3="-2.444783"
                                 y3="-0.883484"
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                                 x3="-2.558161"
                                 y3="-1.671364"
                                 z3="1.420779">
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                                 x3="-0.974835"
                                 y3="-1.366418"
                                 z3="2.177424">
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                                 id="a36"
                                 x3="-1.153418"
                                 y3="1.37633"
                                 z3="2.31694">
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                                 id="a37"
                                 x3="-0.139682"
                                 y3="1.010453"
                                 z3="2.50404">
                              <property dictRef="g:atomicType">
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                                 id="a38"
                                 x3="-1.071128"
                                 y3="2.393465"
                                 z3="1.923053">
                              <property dictRef="g:atomicType">
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                                 id="a39"
                                 x3="-1.666592"
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                                 id="a40"
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                                 y3="2.01791"
                                 z3="0.852412">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                        </bondArray>
                        <formula concise="C17H25BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.99959999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H25BN/c1-16(2,3)18(17(4,5)6)14-11-7-9-13-10-8-12-19-15(13)14/h7-12,19H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s16;/rC:.6289,1.9857,-.3761;.3271,.6633,-.1154;1.4319,-.202,.0355;2.7728,.2444,-.0713;3.0112,1.6093,-.356;1.9518,2.4586,-.5086;-.1783,2.703,-.4857;3.8163,-.6865,.1122;4.032,1.9607,-.4447;2.1201,3.5066,-.7235;3.5503,-2.0091,.3839;2.2252,-2.4154,.4721;4.8425,-.3443,.0358;4.3386,-2.7339,.5281;1.9311,-3.4365,.6733;1.2432,-1.5379,.3044;-1.2039,.2231,-.0328;-1.8349,-.3738,-1.3699;-.793,-.9472,-2.3495;.0078,-.2369,-2.5702;-.3378,-1.8697,-1.9724;-1.2756,-1.2037,-3.298;-2.9473,-1.4233,-1.2148;-3.7623,-1.0979,-.5692;-3.3778,-1.6476,-2.1965;-2.5566,-2.3635,-.8134;-2.4331,.9056,-2.0247;-2.8365,.6389,-3.0073;-3.2463,1.334,-1.4362;-1.6772,1.6802,-2.1899;-1.9385,.4569,1.3638;-1.9784,-.956,2.0067;-2.4448,-.8835,2.9949;-2.5582,-1.6714,1.4208;-.9748,-1.3664,2.1774;-1.1534,1.3763,2.3169;-.1397,1.0105,2.504;-1.0711,2.3935,1.9231;-1.6666,1.4391,3.2822;-3.3729,1.006,1.2674;-4.0318,.3886,.6575;-3.8115,1.0616,2.2695;-3.3804,2.0179,.8524;.2923,-1.8819,.3724;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.381295 0.000000 2.366509 1.411456 0.000000 2.778763 2.481791 1.417296 0.000000 2.411935 2.856115 2.434732 1.414436 0.000000 1.411071 2.453066 2.764965 2.401673 1.366414 0.000000 1.085368 2.133760 3.362041 3.863343 3.374289 2.144138 0.000000 4.187942 3.748153 2.434317 1.410366 2.477493 3.708602 5.272852 0.000000 3.403869 3.939346 3.415885 2.161162 1.083254 2.139933 4.275396 2.713780 0.000000 2.158100 3.416041 3.847500 3.390168 2.128150 1.082961 2.446404 4.599752 2.474417 0.000000 5.007091 4.216676 2.806176 2.426946 3.732377 4.828294 6.071450 1.376163 4.083902 5.804728 0.000000 4.757960 3.664267 2.391531 2.769502 4.183517 4.979270 5.735225 2.377038 4.822450 6.042460 1.388794 0.000000 4.832520 4.628999 3.413572 2.154451 2.706212 4.063138 5.896302 1.084488 2.490166 4.776755 2.136045 3.366077 0.000000 6.070762 5.295959 3.886105 3.417782 4.626730 5.808084 7.140698 2.153499 4.804171 6.740330 1.080494 2.137922 2.491332 0.000000 5.674303 4.472503 3.334391 3.848677 5.261740 6.012476 6.594415 3.381038 5.898653 7.084750 2.177879 1.081463 4.294758 2.512106 0.000000 3.640978 2.420924 1.375772 2.378642 3.669737 4.139515 4.542063 2.717164 4.536470 5.222366 2.356115 1.327635 3.801649 3.325941 2.052777 0.000000 2.565885 1.595080 2.670731 3.976954 4.448887 3.896391 2.721540 5.103978 5.532019 4.723047 5.268650 4.356108 6.073353 6.306908 4.870254 3.033639 0.000000 3.553202 2.706149 3.560435 4.826983 5.333364 4.806548 3.604506 5.850681 6.381710 5.578276 5.894956 4.903689 6.823842 6.876353 5.266650 3.692289 1.594388 0.000000 3.810291 2.973128 3.345739 4.396100 4.998129 4.745744 4.144290 5.232017 5.946851 5.564751 5.240597 4.384927 6.149203 6.148701 4.770229 3.396833 2.627780 1.540767 0.000000 3.184385 2.634109 2.969669 3.757875 4.163065 3.910884 3.608714 4.679949 5.053849 4.678277 4.941297 4.349568 5.493360 5.881303 4.945355 3.388535 2.849224 2.203454 1.092940 0.000000 4.283386 3.210397 3.153552 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0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5625009 0.2860147 0.2734596</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">6 6 6 6 6 6 1 6 1 1 6 6 1 1 1 7 5 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011686435 -0.000741386 0.001454378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023579496 -0.024218297 0.007346551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212459 0.007429411 -0.001911896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003473482 -0.001446692 0.000084885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002559312 0.000059812 0.000136912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338759 -0.001663334 -0.000450346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714167 0.000871348 -0.000014727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000576426 0.000643667 -0.000212257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587923 0.000040174 0.000160355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130611 -0.001160555 0.000240907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003564419 -0.000516906 0.000312387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005453395 -0.007938341 0.001302551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422733 -0.000237868 0.000123489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745234 -0.000320188 0.000054382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293572 0.000174746 -0.000072081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027041506 0.002925316 0.002217291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039289461 0.104016453 -0.032139174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004300029 -0.033460574 0.010004746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004849410 -0.001773091 -0.002044875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765965 -0.000383992 -0.000412755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190171 -0.001478606 -0.002292680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337386 0.000045020 0.003174728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378227 -0.001950752 0.000606512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383948 -0.000584882 -0.000508855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586021 0.000746310 0.002363069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492790 -0.000166479 -0.001256398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005923198 0.011187976 0.008339621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565579 -0.004260545 0.004264087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205222 -0.000332690 -0.001180863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093172 -0.000373750 -0.000457589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012521541 -0.029212728 0.012798215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003497444 -0.005083129 0.000126757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002509748 -0.000677081 -0.002103637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293418 0.000382843 0.000877476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945420 -0.000796539 0.001614463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635610 0.001221951 0.002663372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421315 0.001000922 0.001805841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386723 -0.000671368 0.000485945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716949 -0.000849916 -0.002808224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693572 0.001922479 -0.014900853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107979 0.000677246 0.001011201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004042192 -0.004666124 -0.000452079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037306 -0.000210273 0.000782099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027489231 -0.008169586 -0.001132936</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.104016453</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012194788</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-742.263198591</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT600305.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T21:07:51.000</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.098747 0.456316 -1.090964 0.274187 -0.211340 -0.573681 0.268231 1.001319 0.256264 0.284696 -1.052069 0.437763 0.305622 0.294883 0.315947 0.224143 -1.071032 -0.236902 -0.491011 0.201330 0.174905 0.198135 -0.409538 0.182131 0.185306 0.173859 -0.418093 0.217563 0.182002 0.175483 -0.193779 -0.391786 0.184914 0.154479 0.166605 -0.525067 0.178229 0.174300 0.203520 -0.333620 0.225508 0.213273 0.145759 0.443464</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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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">13  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">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  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">16  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">17  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">18  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">19  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">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  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">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>
                           <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">23  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">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>
                           <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">25  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">26  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">27  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">28  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">29  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">30  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">31  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">32  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 44 18 31 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3813 1.4111 1.0854 1.4115 1.5951 1.4173 1.3758 1.4144 1.4104 1.3664 1.0833 1.083 1.3762 1.0845 1.3888 1.0805 1.0815 1.3276 1.0135 1.5944 1.5953 1.5408 1.5372 1.5568 1.0929 1.0957 1.0947 1.0894 1.0952 1.0944 1.0951 1.0914 1.0949 1.5528 1.5395 1.539 1.0952 1.0914 1.0976 1.0939 1.0938 1.095 1.0896 1.0953 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 44 44 18 31 31 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">122.918 119.2902 117.7918 115.8505 118.9282 125.2121 122.6473 120.5822 116.7696 118.5889 118.834 122.577 119.4472 119.2335 121.3189 120.5353 119.2525 120.2095 121.1351 118.8578 120.0071 118.5654 122.008 119.4265 123.2009 120.2893 116.5095 124.404 118.1274 117.4665 116.0901 116.5401 127.3561 113.883 117.2194 101.374 107.4202 107.3502 108.9935 112.4609 112.0511 109.8781 108.1926 107.4814 106.5 113.4044 109.5053 111.4245 107.3524 107.8381 107.0419 108.5898 112.4603 112.3049 107.7594 106.9327 108.5498 103.9414 113.2481 115.2559 107.4699 109.0632 107.5199 108.9239 112.8199 112.4045 107.5542 105.8861 108.9096 112.2554 111.7623 109.939 107.6319 107.6221 107.4181 113.3607 109.5144 111.1145 107.3834 107.9231 107.3011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 2 2 2 18 18 18 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 17 3 17 5 10 5 10 4 16 4 16 18 31 18 31 5 8 5 8 12 44 12 44 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 44 3 44 19 23 27 19 23 27 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">0.9946 -177.962 -178.9886 2.0547 -1.2294 179.3712 178.7541 -0.6453 -0.0008 179.6514 178.8815 -1.4663 95.3949 -83.3556 -83.4559 97.7936 -0.761 179.136 179.5744 -0.5286 -179.3789 1.1605 0.293 -179.1676 0.5473 -179.7046 -179.3457 0.4024 0.3255 -179.6809 -179.7818 0.2118 0.3964 179.7901 -179.3463 0.0474 0.1389 -179.9243 -179.8546 0.0822 179.4452 -0.3939 -0.4933 179.6676 0.1755 179.6394 -179.674 -0.2101 22.7617 149.341 -92.1829 -158.6445 -32.0653 86.4108 -102.6095 13.7048 138.1024 78.8022 -164.8834 -40.4858 -52.1387 69.9996 -171.8166 176.3161 -61.5456 56.6382 59.2258 -178.6359 -60.4521 52.7197 172.5934 -69.1782 -177.5955 -57.7218 60.5066 -61.5847 58.2891 176.5175 175.6089 -65.2299 57.5675 55.9051 175.0663 -62.1363 -60.1506 59.0106 -178.192 178.279 -62.3689 61.2571 57.9817 177.3338 -59.0403 -58.2921 61.06 -175.314 -55.9983 65.0501 -175.7613 58.2131 179.2615 -61.5499 175.4978 -63.4539 55.7347 56.0393 175.9301 -65.7054 -60.3758 59.515 177.8795 -176.6177 -56.7269 61.6376</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="126">0.00168 0.00208 0.00280 0.00372 0.00426 0.00474 0.00511 0.01218 0.01366 0.01514 0.01625 0.01663 0.01786 0.01962 0.02101 0.02276 0.02314 0.02454 0.02506 0.02578 0.02718 0.02882 0.02911 0.03148 0.03239 0.03746 0.04207 0.04408 0.04456 0.04506 0.04555 0.04561 0.04597 0.04660 0.04679 0.04730 0.04786 0.04856 0.04984 0.05285 0.05665 0.05876 0.07024 0.11056 0.11310 0.11461 0.11525 0.11575 0.11692 0.11905 0.12137 0.12275 0.12336 0.12346 0.12464 0.12754 0.12925 0.12958 0.13425 0.13666 0.13862 0.14222 0.14480 0.14695 0.14846 0.15346 0.15396 0.15782 0.16264 0.16961 0.17206 0.17669 0.17783 0.18099 0.18893 0.19393 0.20054 0.20472 0.20596 0.21563 0.23733 0.26373 0.26609 0.27071 0.27990 0.28152 0.28570 0.29543 0.30226 0.31920 0.32923 0.33302 0.33339 0.33413 0.33483 0.33526 0.33627 0.33705 0.33737 0.33876 0.33965 0.33998 0.34187 0.34313 0.34492 0.34822 0.34928 0.35003 0.35874 0.36268 0.36451 0.36633 0.37153 0.37243 0.37850 0.39819 0.40970 0.41649 0.44706 0.45610 0.46526 0.48966 0.49635 0.50967 0.52430 0.55709</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 67.20 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022800 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="240">2.61027 2.66654 2.05105 2.66726 3.01426 2.67830 2.59983 2.67290 2.66521 2.58215 2.04705 2.04650 2.60057 2.04938 2.62444 2.04184 2.04367 2.50887 1.91524 3.01296 3.01469 2.91163 2.90485 2.94187 2.06536 2.07059 2.06867 2.05876 2.06966 2.06815 2.06939 2.06237 2.06903 2.93433 2.90926 2.90823 2.06957 2.06245 2.07423 2.06710 2.06705 2.06923 2.05914 2.06973 2.06685 2.14532 2.08201 2.05585 2.02197 2.07569 2.18536 2.14060 2.10456 2.03801 2.06977 2.07404 2.13937 2.08475 2.08102 2.11741 2.10374 2.08135 2.09805 2.11421 2.07446 2.09452 2.06936 2.12944 2.08439 2.15026 2.09945 2.03347 2.17126 2.06171 2.05018 2.02615 2.03401 2.22278 1.98763 2.04586 1.76931 1.87484 1.87361 1.90230 1.96281 1.95566 1.91773 1.88832 1.87590 1.85878 1.97928 1.91123 1.94473 1.87365 1.88213 1.86823 1.89525 1.96280 1.96009 1.88076 1.86633 1.89455 1.81412 1.97655 2.01159 1.87570 1.90351 1.87658 1.90108 1.96908 1.96183 1.87718 1.84806 1.90083 1.95923 1.95062 1.91880 1.87853 1.87836 1.87480 1.97852 1.91139 1.93931 1.87419 1.88361 1.87276 0.01736 -3.10602 -3.12394 0.03586 -0.02146 3.13062 3.11985 -0.01126 -0.00001 3.13551 3.12207 -0.02559 1.66496 -1.45483 -1.45658 1.70682 -0.01328 3.12651 3.13416 -0.00923 -3.13075 0.02025 0.00511 -3.12706 0.00955 -3.13644 -3.13017 0.00702 0.00568 -3.13602 -3.13778 0.00370 0.00692 3.13793 -3.13018 0.00083 0.00242 -3.14027 -3.13906 0.00143 3.13191 -0.00687 -0.00861 3.13579 0.00306 3.13530 -3.13590 -0.00367 0.39727 2.60649 -1.60890 -2.76887 -0.55964 1.50815 -1.79087 0.23919 2.41034 1.37536 -2.87776 -0.70661 -0.90999 1.22172 -2.99877 3.07730 -1.07417 0.98852 1.03368 -3.11779 -1.05509 0.92013 3.01232 -1.20739 -3.09963 -1.00743 1.05604 -1.07485 1.01734 3.08081 3.06495 -1.13848 1.00474 0.97573 3.05548 -1.08448 -1.04983 1.02993 -3.11004 3.11156 -1.08854 1.06914 1.01197 3.09506 -1.03045 -1.01739 1.06570 -3.05981 -0.97735 1.13534 -3.06761 1.01601 3.12870 -1.07425 3.06301 -1.10748 0.97275 0.97807 3.07056 -1.14678 -1.05376 1.03873 3.10458 -3.08256 -0.99007 1.07578</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.555491e-08</scalar>
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                  </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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 44 44 18 31 31 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">122.918 119.2902 117.7918 115.8505 118.9282 125.2121 122.6473 120.5822 116.7696 118.5889 118.834 122.577 119.4472 119.2335 121.3189 120.5353 119.2525 120.2095 121.1351 118.8578 120.0071 118.5654 122.008 119.4265 123.2009 120.2893 116.5095 124.404 118.1274 117.4665 116.0901 116.5401 127.3561 113.883 117.2194 101.374 107.4202 107.3502 108.9935 112.4609 112.0511 109.8781 108.1926 107.4814 106.5 113.4044 109.5053 111.4245 107.3524 107.8381 107.0419 108.5898 112.4603 112.3049 107.7594 106.9327 108.5498 103.9414 113.2481 115.2559 107.4699 109.0632 107.5199 108.9239 112.8199 112.4045 107.5542 105.8861 108.9096 112.2554 111.7623 109.939 107.6319 107.6221 107.4181 113.3607 109.5144 111.1145 107.3834 107.9231 107.3011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 2 2 2 18 18 18 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 17 3 17 5 10 5 10 4 16 4 16 18 31 18 31 5 8 5 8 12 44 12 44 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 44 3 44 19 23 27 19 23 27 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">0.9946 -177.962 -178.9886 2.0547 -1.2294 179.3712 178.7541 -0.6453 -0.0008 179.6514 178.8815 -1.4663 95.3949 -83.3556 -83.4559 97.7936 -0.761 179.136 179.5744 -0.5286 -179.3789 1.1605 0.293 -179.1676 0.5473 -179.7046 -179.3457 0.4024 0.3255 -179.6809 -179.7818 0.2118 0.3964 179.7901 -179.3463 0.0474 0.1389 -179.9243 -179.8546 0.0822 179.4452 -0.3939 -0.4933 179.6676 0.1755 179.6394 -179.674 -0.2101 22.7617 149.341 -92.1829 -158.6445 -32.0653 86.4108 -102.6095 13.7048 138.1024 78.8022 -164.8834 -40.4858 -52.1387 69.9996 -171.8166 176.3161 -61.5456 56.6382 59.2258 -178.6359 -60.4521 52.7197 172.5934 -69.1782 -177.5955 -57.7218 60.5066 -61.5847 58.2891 176.5175 175.6089 -65.2299 57.5675 55.9051 175.0663 -62.1363 -60.1506 59.0106 -178.192 178.279 -62.3689 61.2571 57.9817 177.3338 -59.0403 -58.2921 61.06 -175.314 -55.9983 65.0501 -175.7613 58.2131 179.2615 -61.5499 175.4978 -63.4539 55.7347 56.0393 175.9301 -65.7054 -60.3758 59.515 177.8795 -176.6177 -56.7269</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
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2.137922 2.491332 0.000000 5.674303 4.472503 3.334391 3.848677 5.261740 6.012476 6.594415 3.381038 5.898653 7.084750 2.177879 1.081463 4.294758 2.512106 0.000000 3.640978 2.420924 1.375772 2.378642 3.669737 4.139515 4.542063 2.717164 4.536470 5.222366 2.356115 1.327635 3.801649 3.325941 2.052777 0.000000 2.565885 1.595080 2.670731 3.976954 4.448887 3.896391 2.721540 5.103978 5.532019 4.723047 5.268650 4.356108 6.073353 6.306908 4.870254 3.033639 0.000000 3.553202 2.706149 3.560435 4.826983 5.333364 4.806548 3.604506 5.850681 6.381710 5.578276 5.894956 4.903689 6.823842 6.876353 5.266650 3.692289 1.594388 0.000000 3.810291 2.973128 3.345739 4.396100 4.998129 4.745744 4.144290 5.232017 5.946851 5.564751 5.240597 4.384927 6.149203 6.148701 4.770229 3.396833 2.627780 1.540767 0.000000 3.184385 2.634109 2.969669 3.757875 4.163065 3.910884 3.608714 4.679949 5.053849 4.678277 4.941297 4.349568 5.493360 5.881303 4.945355 3.388535 2.849224 2.203454 1.092940 0.000000 4.283386 3.210397 3.153552 4.214263 5.092314 5.110701 4.810951 4.796063 6.008449 6.042029 4.548512 3.583681 5.761572 5.372879 3.821302 2.791666 2.981905 2.200495 1.095709 1.772815 0.000000 4.726285 4.022867 4.409818 5.375780 5.911420 5.622240 4.937158 6.150187 6.806327 6.351903 6.123279 5.285664 7.020302 6.964172 5.571301 4.408331 3.564017 2.172398 1.094692 1.763994 1.755068 0.000000 5.011388 4.035303 4.715099 6.067006 6.740697 6.290339 5.022451 6.931788 7.794534 7.086862 6.716954 5.530358 7.962989 7.605177 5.605019 4.458790 2.673397 1.537183 2.480929 3.460814 2.753629 2.679978 0.000000 5.369247 4.475541 5.305495 6.690125 7.297548 6.730743 5.224836 7.620283 8.373867 7.471810 7.430536 6.218582 8.658926 8.336931 6.279128 5.100136 2.928871 2.209131 3.465347 4.354202 3.780420 3.693352 1.089449 0.000000 5.706950 4.837100 5.495946 6.776956 7.403651 6.936472 5.664951 7.616388 8.425819 7.678748 7.401902 6.253441 8.617195 8.255070 6.294476 5.255490 3.592656 2.164876 2.682378 3.686777 3.056332 2.414421 1.095217 1.760150 0.000000 5.408801 4.238455 4.615356 5.979584 6.855126 6.608446 5.606568 6.654575 7.889557 7.505897 6.233280 4.951917 7.716607 7.034230 4.847793 4.045925 3.021587 2.188540 2.734200 3.766309 2.551480 3.026384 1.094420 1.764975 1.760631 0.000000 3.641561 3.364976 4.517747 5.599586 5.737628 4.892629 3.268567 6.793885 6.738521 5.402827 7.078041 6.242134 7.664415 8.100554 6.721595 4.991100 2.438156 1.556770 2.495613 2.749765 3.477858 2.722180 2.518758 2.810571 2.727802 3.488529 0.000000 4.554795 4.286202 5.308915 6.343491 6.493513 5.699287 4.205322 7.466391 7.449141 6.165005 7.700812 6.859730 8.318268 8.680751 7.272191 5.687627 3.418406 2.170175 2.669017 3.007989 3.688790 2.432250 2.734559 3.133325 2.485643 3.729032 1.095076 0.000000 4.070120 3.868235 5.139148 6.267384 6.355989 5.398608 3.491460 7.507344 7.372194 5.833223 7.789916 6.902000 8.391205 8.828150 7.349346 5.606507 2.715701 2.216478 3.472179 3.787201 4.360079 3.713431 2.782265 2.632881 3.079816 3.812503 1.091359 1.766162 0.000000 2.949829 3.058566 4.261637 5.133481 5.034765 4.074543 2.489401 6.409311 5.976532 4.461568 6.896515 6.252168 7.180433 7.941091 6.884635 5.010637 2.645793 2.217233 2.776695 2.580525 3.800393 3.115445 3.492237 3.833065 3.737193 4.361189 1.094883 1.759649 1.774853 0.000000 3.457749 2.713537 3.682177 4.929648 5.365186 4.758873 3.400588 5.999318 6.417087 5.489043 6.096614 5.136366 6.956157 7.090932 5.532579 3.901892 1.595304 2.858974 4.131858 4.443664 4.370998 4.992950 3.346934 3.079005 4.379119 3.616284 3.453740 4.466081 3.212444 3.767479 0.000000 4.596658 3.527075 4.010565 5.322918 6.087617 5.782076 4.779181 6.102511 7.116292 6.645767 5.857441 4.706976 7.126306 6.726931 4.818234 3.689850 2.479870 3.429363 4.514589 5.040840 4.399931 5.356743 3.396293 3.136474 4.483689 3.204465 4.463693 5.330985 4.324918 4.965048 1.552778 0.000000 5.389213 4.444044 4.924606 6.156102 6.870988 6.540187 5.487697 6.895676 7.865712 7.344223 6.635209 5.524537 7.883692 7.451389 5.572825 4.611741 3.454243 4.436570 5.594223 6.115891 5.485085 6.408608 4.273820 3.805897 5.329685 4.087390 5.328987 6.204629 5.019434 5.834775 2.171070 1.095171 0.000000 5.173052 4.016813 4.472026 5.858004 6.703527 6.412385 5.332313 6.581511 7.752574 7.300369 6.205067 4.933003 7.645253 7.034969 4.881391 3.964109 2.745198 3.161411 4.225538 4.956801 4.059901 4.912254 2.675646 2.395575 3.709066 2.338980 4.304416 5.002222 4.203338 5.004634 2.217389 1.091404 1.763965 0.000000 4.508796 3.327384 3.425838 4.657969 5.582249 5.514583 4.928178 5.261424 6.558502 6.460668 4.909884 3.774776 6.282787 5.729098 3.871976 2.908109 2.732081 3.782626 4.549935 4.978089 4.228471 5.486075 3.924376 3.922489 4.998469 3.527251 4.994687 5.862410 5.050750 5.371121 2.217014 1.097635 1.749941 1.781131 0.000000 3.286382 2.935361 3.792119 4.732905 4.954099 4.335576 3.250517 5.815020 5.903961 4.949555 6.109266 5.403348 6.641973 7.089138 5.948054 4.276311 2.618001 4.137596 5.225338 5.275918 5.440616 6.180540 4.850651 4.610627 5.870561 5.074925 4.550765 5.632383 4.297459 4.547377 1.539515 2.493296 2.689620 3.473449 2.752094 0.000000 3.136381 2.683218 3.167610 3.962567 4.297286 3.943016 3.435822 4.924482 5.196256 4.664143 5.218142 4.632304 5.722784 6.162732 5.235966 3.639357 2.861493 4.449368 5.274087 5.227399 5.326629 6.313202 5.256923 5.197429 6.296512 5.313289 5.077477 6.146971 5.028056 4.984562 2.200508 2.737728 3.023485 3.770230 2.540408 1.093861 0.000000 2.888299 3.017216 4.069962 4.834448 4.740741 3.880090 2.587509 6.054134 5.642287 4.292680 6.565785 6.008062 6.784436 7.582915 6.675625 4.840650 2.924655 4.368540 5.430638 5.317190 5.821244 6.343575 5.285218 5.063930 6.214663 5.685435 4.433270 5.522966 4.139879 4.218150 2.194375 3.471152 3.711367 4.357337 3.769707 1.093838 1.765746 0.000000 4.353259 4.014969 4.778627 5.690500 5.928522 5.338723 4.243768 6.680536 6.829036 5.887167 6.892527 6.156347 7.489241 7.814173 6.597110 5.118288 3.561219 4.995647 6.178471 6.313752 6.350176 7.101857 5.482372 5.065750 6.517101 5.659217 5.388486 6.447201 4.976943 5.477450 2.172293 2.731440 2.466315 3.732964 3.093578 1.094989 1.766564 1.764243 0.000000 4.435728 3.964778 5.105261 6.335835 6.614886 5.798001 4.019841 7.475592 7.660024 6.355329 7.602833 6.608958 8.416315 8.602373 6.944185 5.357928 2.647344 3.350282 4.853106 5.263237 5.289408 5.488558 3.499115 2.819765 4.363522 4.043516 3.425126 4.323817 2.726388 3.909402 1.538968 2.518040 2.723230 2.802787 3.493909 2.482942 3.461690 2.766467 2.675569 0.000000 5.034049 4.435382 5.530674 6.845108 7.219521 6.438031 4.638245 7.940180 8.289258 7.033882 7.956929 6.859135 8.926255 8.934770 7.084348 5.626869 2.915700 3.085083 4.616911 5.208459 5.065741 5.077175 2.822139 1.946026 3.566379 3.451663 3.165040 3.862899 2.427860 3.914152 2.210346 2.800819 3.098467 2.645301 3.838670 3.466228 4.352623 3.793027 3.686077 1.089649 0.000000 5.250729 4.793108 5.837914 7.035684 7.330935 6.548639 4.846187 8.117494 8.348404 7.079525 8.196444 7.194648 9.047587 9.157644 7.467185 6.014073 3.578210 4.383151 5.872078 6.300482 6.217126 6.523729 4.365973 3.567081 5.241475 4.776077 4.512700 5.382694 3.758427 4.982407 2.166587 2.738623 2.485514 3.124173 3.735065 2.677090 3.679682 3.066518 2.401847 1.095253 1.760690 0.000000 4.193432 4.064106 5.362281 6.470018 6.517674 5.520757 3.537461 7.723649 7.525266 5.912304 8.029419 7.157001 8.594410 9.070154 7.615449 5.858491 2.956755 3.612091 5.073304 5.317786 5.687753 5.659940 4.037672 3.446036 4.767818 4.759293 3.226856 4.134593 2.392413 3.503011 2.185720 3.484522 3.726110 3.822288 4.358458 2.741532 3.774283 2.572962 3.029189 1.093732 1.765532 1.763045 0.000000 3.953788 2.591766 2.057820 3.297216 4.484600 4.729745 4.688208 3.730382 5.423973 5.794685 3.260571 2.007741 4.814858 4.137968 2.278832 1.013502 2.614143 3.136033 3.075753 3.383146 2.427954 4.048418 3.636460 4.235626 4.485916 3.123152 4.576487 5.250258 5.112177 4.809650 3.380750 2.946922 3.919968 3.044402 2.264843 4.060500 3.618914 4.747897 4.830504 4.751304 4.892255 5.394866 5.378456 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5625009 0.2860147 0.2734596</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">-742.263198591</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=11111111111111111111111111111111111111111111</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   135 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  0 Test12= 3.59D-14 1.00D-09 XBig12= 1.32D+02 5.08D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    65 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  1 Test12= 3.59D-14 1.00D-09 XBig12= 1.13D+01 5.04D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  2 Test12= 3.59D-14 1.00D-09 XBig12= 2.74D-01 7.58D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  3 Test12= 3.59D-14 1.00D-09 XBig12= 2.59D-03 5.12D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  4 Test12= 3.59D-14 1.00D-09 XBig12= 2.08D-05 4.07D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  5 Test12= 3.59D-14 1.00D-09 XBig12= 1.32D-07 2.75D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">130 vectors produced by pass  6 Test12= 3.59D-14 1.00D-09 XBig12= 7.58D-10 1.88D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">39 vectors produced by pass  7 Test12= 3.59D-14 1.00D-09 XBig12= 4.07D-12 1.17D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.59D-14 1.00D-09 XBig12= 2.28D-14 1.17D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.12D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   964 with   135 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      243.22 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">65 66 67 68 69 70 71 72 73 74</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">-0.448347 -0.418932 -0.418236 -0.415641 -0.382091 -0.102829 -0.045304 -0.030001 -0.007355 -0.002236</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.276820 1.241311 1.368451 1.290023 1.303588 1.454038 1.364549 1.045720 0.769839 0.706837</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.387608700143D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT106496.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T21:23:17.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.38966 -10.37216 -10.36939 -10.36508 -10.36011 -10.33036 -10.32841 -10.32617 -10.32042 -10.31582 -10.31226 -10.30963 -10.30923 -6.91309 -1.20804 -1.05170 -1.01901 -0.96339 -0.95751 -0.94560 -0.93072 -0.85435 -0.83690 -0.83363 -0.82848 -0.82532 -0.81817 -0.81266 -0.74518 -0.72028 -0.71589 -0.69915 -0.68644 -0.66550 -0.63793 -0.63334 -0.62237 -0.61370 -0.59421 -0.59144 -0.58392 -0.57141 -0.56688 -0.56089 -0.55884 -0.55626 -0.53147 -0.52123 -0.51915 -0.51451 -0.50966 -0.50697 -0.49996 -0.49768 -0.48807 -0.48547 -0.46965 -0.46270 -0.45299 -0.44835 -0.41893 -0.41824 -0.41564 -0.38209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="520">-0.10283 -0.04530 -0.03000 -0.00735 -0.00224 0.00733 0.01030 0.01686 0.02352 0.02526 0.02826 0.03777 0.03892 0.04007 0.04447 0.04557 0.05689 0.05756 0.06216 0.06452 0.06597 0.06786 0.06879 0.06994 0.07740 0.08469 0.09204 0.09298 0.09756 0.09968 0.10230 0.10285 0.10675 0.11062 0.11341 0.11830 0.11934 0.12320 0.12426 0.12761 0.12896 0.13358 0.13674 0.13764 0.13937 0.14296 0.14731 0.14792 0.15202 0.15304 0.15420 0.15620 0.15853 0.16257 0.16552 0.16643 0.17134 0.17318 0.17476 0.17727 0.17821 0.18070 0.18242 0.18371 0.18671 0.18996 0.19549 0.19738 0.19908 0.20129 0.20354 0.20694 0.20892 0.21240 0.21612 0.21940 0.22202 0.22443 0.22682 0.23015 0.23124 0.23291 0.23385 0.23906 0.24078 0.24270 0.24898 0.25016 0.25248 0.25858 0.25878 0.26093 0.26660 0.26750 0.26841 0.26978 0.27192 0.27492 0.27690 0.28064 0.28557 0.28645 0.28888 0.29333 0.29575 0.29848 0.30674 0.30836 0.31220 0.31549 0.31905 0.32096 0.32390 0.32707 0.33419 0.33441 0.33906 0.34261 0.34474 0.34721 0.34980 0.35574 0.35913 0.36304 0.36905 0.37059 0.37504 0.37926 0.38320 0.39258 0.39580 0.39919 0.40391 0.40632 0.40790 0.41442 0.41865 0.43163 0.43822 0.44837 0.45211 0.46446 0.47918 0.48916 0.49363 0.50915 0.51546 0.52012 0.52411 0.52695 0.53340 0.53934 0.55524 0.56402 0.57103 0.57966 0.58354 0.58845 0.59243 0.59938 0.60340 0.60617 0.61524 0.62084 0.62664 0.62785 0.62917 0.63642 0.64179 0.64245 0.65150 0.65659 0.66432 0.66888 0.67542 0.67839 0.68796 0.69656 0.69911 0.70656 0.71117 0.71469 0.72141 0.72476 0.72731 0.73011 0.73369 0.73410 0.74141 0.74839 0.74965 0.75304 0.76225 0.76451 0.76874 0.77483 0.77792 0.78271 0.79144 0.79711 0.80045 0.80254 0.80834 0.82049 0.82383 0.82870 0.83477 0.83961 0.84224 0.85059 0.85620 0.85800 0.86095 0.86811 0.87417 0.87752 0.87960 0.89517 0.89860 0.90217 0.91247 0.92393 0.92808 0.93646 0.93864 0.94770 0.95273 0.96959 0.97570 0.98140 0.99788 1.00840 1.00941 1.02601 1.02964 1.04490 1.05190 1.05980 1.06882 1.08234 1.08953 1.09803 1.10247 1.11897 1.12564 1.13152 1.13806 1.14845 1.15101 1.16420 1.17279 1.17678 1.18867 1.19413 1.21450 1.22057 1.22413 1.24673 1.27112 1.28842 1.31812 1.34013 1.34568 1.35810 1.36936 1.38654 1.39875 1.41717 1.44273 1.49109 1.49168 1.50376 1.50528 1.51239 1.51264 1.52803 1.53028 1.53846 1.54515 1.55316 1.55572 1.56107 1.57153 1.57747 1.58084 1.58767 1.59108 1.59478 1.60229 1.60509 1.62227 1.62431 1.62855 1.63512 1.64259 1.64501 1.65135 1.66899 1.67114 1.67791 1.68333 1.68986 1.69887 1.71028 1.71774 1.72179 1.73393 1.74274 1.74778 1.75042 1.75520 1.76536 1.76873 1.76976 1.78079 1.78871 1.79127 1.79724 1.80096 1.80836 1.81674 1.81921 1.82849 1.84162 1.84753 1.85814 1.86272 1.86432 1.87070 1.89464 1.91069 1.91470 1.92346 1.92602 1.93279 1.94181 1.94379 1.95425 1.97682 1.98928 1.99296 1.99717 2.00040 2.01931 2.02836 2.03940 2.04946 2.05740 2.06094 2.08485 2.09094 2.10300 2.11354 2.12364 2.14430 2.14577 2.15547 2.17708 2.18702 2.19748 2.20309 2.21096 2.21637 2.22523 2.24490 2.26706 2.27882 2.28694 2.30376 2.31811 2.32991 2.33537 2.36926 2.38097 2.38738 2.40928 2.42131 2.45193 2.46069 2.48768 2.49272 2.49335 2.50510 2.51349 2.51789 2.52475 2.52900 2.54072 2.55374 2.56151 2.56568 2.57667 2.58450 2.59188 2.59970 2.60108 2.60800 2.61117 2.61367 2.61881 2.62192 2.63226 2.64863 2.66300 2.66776 2.67694 2.68258 2.68752 2.70173 2.71744 2.72280 2.74649 2.75277 2.75732 2.77604 2.78218 2.78874 2.79805 2.80373 2.80597 2.81195 2.81736 2.82003 2.83295 2.84285 2.85379 2.86304 2.86802 2.87332 2.88147 2.88517 2.90363 2.90692 2.92109 2.93156 2.94835 2.95203 2.96981 2.98892 3.00588 3.01142 3.02008 3.02963 3.05314 3.08580 3.09691 3.11349 3.13291 3.15803 3.16760 3.17041 3.18320 3.21865 3.22195 3.26989 3.31298 3.33020 3.33601 3.36617 3.39529 3.41777 3.44115 3.45862 3.48836 3.49303 3.53545 3.58391 3.60153 3.63620 3.66806 3.72929 3.78961 3.82492 3.84007 3.84717 3.85125 3.85719 3.86711 3.87289 3.88447 3.88826 3.90541 3.91194 3.92534 3.94985 3.96972 4.02838 4.05296 4.06958 4.10410 4.11894 4.20072 4.22874 4.33678 4.34174 4.35258 4.36913 4.53860 4.86649 4.87523 5.25730 14.81411 23.66689 23.89308 23.91790 23.94869 24.00946 24.04515 24.06232 24.07418 24.08023 24.08431 24.08901 24.09252 24.10971 24.13176 24.19839 24.20852 24.26349 35.71191</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">65 66 67 68 69 70 71 72 73 74</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">-0.44835 -0.41893 -0.41824 -0.41564 -0.38209 -0.10283 -0.04530 -0.03000 -0.00735 -0.00224</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="593">-0.00082 -0.00253 -0.00501 0.00231 -0.00151 -0.00053 0.00098 -0.01508 -0.00187 -0.01088 -0.00127 -0.00413 -0.00810 0.00373 -0.00240 -0.00081 0.00160 -0.02429 -0.00311 -0.01759 -0.00329 -0.00989 -0.03049 0.01090 0.00041 -0.00368 -0.00169 -0.02101 -0.00296 -0.01103 -0.00495 0.01005 -0.02867 0.00725 0.01201 -0.01578 -0.01800 -0.02981 -0.00388 0.00043 -0.00187 0.10061 -0.04896 -0.01111 0.08187 -0.07607 -0.09907 -0.02512 -0.04039 0.02673 0.00271 0.01229 0.02224 -0.01066 0.00665 0.00152 -0.00500 0.07067 0.01221 0.05253 -0.00485 -0.01279 -0.04367 0.01623 0.00071 -0.00596 -0.00356 -0.03203 -0.00587 -0.02069 -0.00686 0.01734 -0.04296 0.01041 0.02024 -0.02451 -0.02807 -0.03761 -0.00409 0.00457 -0.00394 0.16100 -0.07928 -0.01680 0.13019 -0.12119 -0.15336 -0.03899 -0.05951 0.03682 0.02641 0.00790 0.03123 -0.02491 0.02943 0.01756 -0.01649 0.24720 -0.03186 0.14946 -0.01471 -0.01205 -0.04173 0.01001 -0.00507 -0.00383 0.00252 -0.02277 0.00613 -0.00937 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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</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>
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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">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>
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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">11  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>
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                           <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">12  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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <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">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">16  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="593">1.10447 0.88458 0.23401 0.23495 0.16445 0.75893 0.52892 0.52491 0.41767 0.47013 0.24162 0.20378 0.34501 -0.30682 0.49547 0.03461 -0.08660 0.00441 0.00702 0.00791 0.01644 0.02449 1.10442 0.88451 0.23955 0.23057 0.16732 0.75086 0.55129 0.52235 0.42258 0.46708 0.16145 0.22248 0.36561 -0.40313 -0.40540 -0.14923 -0.06176 0.00468 0.00826 0.00899 0.01318 0.01876 1.10448 0.88469 0.24759 0.20359 0.17800 0.76345 0.55648 0.47969 0.45757 0.38393 0.14768 0.04224 0.32809 0.05498 -0.11091 0.42841 0.06050 0.00688 0.01217 0.01614 0.03572 0.02273 1.10436 0.88479 0.22952 0.23715 0.17452 0.75802 0.52599 0.53852 0.45508 0.38527 0.18765 0.23908 0.35895 -0.48357 -0.10606 -0.19083 -0.08342 0.00537 0.00850 0.01167 0.02321 0.02312 1.10441 0.88462 0.24061 0.22919 0.16957 0.75701 0.53454 0.52222 0.43300 0.46542 0.24579 0.14735 0.34154 0.22436 0.09437 -0.06916 0.03961 0.00441 0.00583 0.00912 0.02218 0.01610 1.10443 0.88461 0.23771 0.23545 0.16455 0.75821 0.53239 0.52942 0.42343 0.46331 0.14723 0.25945 0.34220 0.05616 0.18359 0.07937 0.04648 0.00391 0.01036 0.00504 0.02197 0.01716 0.27218 0.48300 0.00108 -0.06502 0.01021 0.00899 0.00529 1.10456 0.88452 0.23937 0.24072 0.14773 0.77266 0.54251 0.53750 0.38480 0.46371 0.22090 0.15069 0.29468 -0.03564 0.08415 -0.07181 0.03572 0.00465 0.00528 0.01125 0.01944 0.01977 0.26997 0.48575 0.00708 -0.05092 0.01392 0.00547 0.00557 0.27063 0.48576 -0.00158 -0.06278 0.00439 0.01451 0.00559 1.10433 0.88465 0.23262 0.23808 0.17596 0.74960 0.52534 0.53226 0.45245 0.49436 0.21793 0.21273 0.35296 0.22010 0.06849 0.17178 0.00209 0.00418 0.00636 0.00646 0.01694 0.02048 1.10453 0.88452 0.23801 0.23243 0.15958 0.76996 0.52494 0.52193 0.40942 0.47125 0.10033 0.18402 0.29285 -0.14397 0.10075 0.05204 0.01209 0.00556 0.01811 0.00749 0.02199 0.02739 0.26901 0.48221 -0.00821 -0.05109 0.01489 0.00519 0.00433 0.26845 0.47942 -0.01889 -0.05829 0.01035 0.00921 0.00568 0.26849 0.47882 -0.02342 -0.05325 0.00401 0.01504 0.00505 1.09527 0.89582 0.26570 0.26275 0.27630 0.85325 0.60426 0.60080 0.62831 0.65188 0.35653 0.30578 0.53051 -0.32287 -0.11149 -0.05643 -0.06751 0.00304 0.00255 0.00689 0.01113 0.01008 1.13301 0.85332 0.18716 0.06104 0.19766 0.66537 0.40123 0.14616 0.40256 0.46347 0.03825 0.01973 0.06891 0.28322 0.36072 0.12912 0.59424 0.03046 0.02991 0.01990 0.01635 0.01358 1.10440 0.88508 0.20633 0.19900 0.21806 0.71980 0.50032 0.49362 0.52476 0.51880 0.30629 0.27915 0.32795 -0.12951 -0.05243 0.00286 0.11884 0.01193 0.01415 0.01198 0.01276 0.01714 1.10430 0.88490 0.21510 0.21485 0.21261 0.73330 0.50845 0.50587 0.50425 0.49377 0.30167 0.32195 0.32577 -0.02618 -0.01785 0.01188 0.00123 0.01101 0.01021 0.00688 0.00475 0.01374 0.27239 0.47633 0.03815 -0.05481 0.00914 0.00820 0.00503 0.27304 0.48970 0.05028 -0.00804 0.00618 0.01043 0.00557 0.27128 0.47237 0.04068 -0.01731 0.00603 0.00521 0.01064 1.10429 0.88489 0.21214 0.21130 0.21993 0.73294 0.50429 0.50185 0.51565 0.48667 0.28269 0.28213 0.36115 0.03422 -0.03741 -0.00875 -0.00003 0.00733 0.01284 0.00714 0.00873 0.01026 0.27334 0.47956 0.05424 0.00092 0.00942 0.00563 0.00812 0.27124 0.47520 0.04825 -0.00959 0.00583 0.00493 0.01118 0.27254 0.48347 0.05106 -0.00975 0.00548 0.01056 0.00602 1.10432 0.88488 0.21584 0.21074 0.21421 0.73276 0.50995 0.50335 0.50800 0.51748 0.33904 0.26977 0.35750 0.10987 -0.00790 -0.00515 0.00127 0.00952 0.01010 0.00702 0.00471 0.01413 0.26951 0.47157 0.03959 -0.00216 0.00593 0.00492 0.01137 0.27219 0.46986 0.03922 0.00804 0.00947 0.00585 0.00735 0.27163 0.47814 0.04905 -0.02801 0.00860 0.00865 0.00522 1.10440 0.88508 0.20879 0.19596 0.21887 0.71976 0.50471 0.48922 0.52680 0.51899 0.31485 0.26730 0.32535 -0.21041 -0.05491 -0.04672 0.14273 0.01246 0.01337 0.01241 0.01646 0.01332 1.10432 0.88487 0.21490 0.20982 0.21573 0.73276 0.50518 0.50206 0.51066 0.51672 0.34487 0.26129 0.36760 0.06489 -0.01798 -0.00787 0.01552 0.01008 0.00735 0.00951 0.00833 0.01080 0.26935 0.46869 0.03739 -0.00710 0.00637 0.00436 0.01140 0.27240 0.46782 0.04242 0.00200 0.00715 0.00804 0.00746 0.27223 0.48889 0.07107 -0.01408 0.01118 0.00570 0.00558 1.10430 0.88490 0.21592 0.21412 0.21259 0.73441 0.50894 0.50674 0.50454 0.48642 0.31556 0.30001 0.31961 0.05735 -0.00302 -0.00326 0.02401 0.01145 0.00908 0.00740 0.01273 0.00592 0.27267 0.48375 0.04096 -0.05440 0.01176 0.00549 0.00502 0.27233 0.48011 0.04597 0.00207 0.00480 0.01161 0.00568 0.27161 0.47531 0.04678 -0.01344 0.00633 0.00470 0.01083 1.10429 0.88490 0.20670 0.21684 0.21970 0.73259 0.49631 0.51018 0.51534 0.49359 0.24514 0.32542 0.36097 0.13351 0.00515 -0.01252 -0.00191 0.00794 0.01226 0.00679 0.01091 0.00824 0.27346 0.48084 0.05492 -0.00211 0.00772 0.00760 0.00779 0.27121 0.47563 0.05007 0.00209 0.00568 0.00485 0.01143 0.27203 0.47981 0.04237 -0.00055 0.00444 0.01155 0.00606 0.26486 0.38895 -0.05408 -0.10219 0.02173 0.00839 0.01055</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.310363 0.875574 -0.304116 0.713098 -0.422084 -0.506428 0.284261 -0.057172 0.263156 0.283486 -0.690145 0.004788 0.283669 0.304073 0.305273 0.197437 -1.115353 -0.291270 -0.342463 0.245570 0.172841 0.211104 -0.334267 0.168769 0.192973 0.180613 -0.511405 0.199284 0.188008 0.206726 -0.178800 -0.471441 0.209540 0.192709 0.159452 -0.429725 0.234755 0.177425 0.197891 -0.482339 0.169774 0.179040 0.184279 0.461800</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="19">1 2 3 4 5 6 8 11 12 16 17 18 19 23 27 31 32 36 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C C C N B C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.026101 0.875574 -0.304116 0.713098 -0.158928 -0.222941 0.226497 -0.386071 0.310062 0.659237 -1.115353 -0.291270 0.287052 0.208088 0.082613 -0.178800 0.090260 0.180347 0.050754</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">278.064 -12.782 263.904 1.755 -14.750 187.680</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.523 -9.743 273.380 1.279 -19.741 184.989</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">-30.1411 -9.5013 -0.0001 0.0002 0.0004 13.8043 44.8947 61.3568 69.1632</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">38.9563 60.0280 67.8229 95.5662 118.4795 161.0436 169.4660 187.3235 197.7304 206.3508 225.7414 243.9756 265.6210 272.6380 290.3518 304.6202 313.2985 320.9444 340.8280 345.6985 380.1261 393.3900 398.7265 406.9398 419.8218 425.0347 482.6536 486.1773 528.8337 535.1948 565.0862 576.9082 640.6390 652.2942 719.3754 761.0211 774.1584 787.5007 803.7279 823.9339 827.6302 844.9131 868.4377 914.4323 929.4375 950.4769 956.3341 959.1575 964.5923 967.8961 975.3488 979.5374 1008.2262 1011.4999 1029.8621 1032.6960 1039.6193 1052.2054 1062.7159 1079.0820 1097.3358 1108.1168 1174.9852 1197.1433 1201.7325 1205.9147 1220.5855 1237.8857 1247.9275 1252.8104 1275.0193 1299.6535 1313.2082 1334.5758 1383.8808 1395.4869 1403.0502 1407.9717 1417.4214 1424.0275 1435.5718 1451.7024 1455.7546 1480.9656 1484.8418 1488.9254 1491.3246 1492.0250 1495.4287 1501.6314 1509.9822 1515.0767 1518.0104 1522.2200 1524.4073 1532.0352 1532.3102 1619.8253 1652.3060 1660.3838 1705.0509 3019.6591 3032.0543 3033.7297 3036.8986 3040.2018 3043.6220 3082.7829 3096.3073 3101.7858 3103.6147 3103.9462 3106.4769 3116.3630 3118.1721 3133.3378 3140.9245 3146.9239 3165.3656 3187.8289 3211.2501 3212.5154 3229.0686 3248.8306 3259.8679 3619.9001</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.7925 3.2378 3.6498 4.6311 2.6441 2.9599 3.1792 3.9072 3.0431 1.5768 1.7277 1.2141 1.3612 2.0915 1.6259 2.5132 2.0358 1.2252 1.1506 1.3681 2.4199 2.6369 2.3116 2.5657 2.7647 2.4177 2.6215 2.9413 6.3831 5.3148 3.0842 3.6682 3.2824 5.7134 6.6356 1.4441 4.3974 2.9016 2.9464 1.5532 3.6423 2.7911 1.5108 3.8703 2.4676 1.7049 1.7114 1.5615 1.4220 1.3432 1.2664 1.3831 1.3713 1.3625 1.3562 1.5380 1.3605 1.7727 1.5888 2.2507 2.1006 2.5220 1.3309 2.2272 2.1516 1.3844 2.6745 2.7066 1.8004 1.9871 2.2753 1.8585 3.1604 1.9640 2.2672 1.2525 1.2210 1.2181 1.2307 8.3348 1.2124 1.3671 1.4595 1.0743 1.0524 1.0479 1.0857 1.0520 1.3542 1.3437 1.0903 1.1242 1.0524 2.1187 1.0619 1.0832 1.0521 2.6644 5.1354 5.2999 5.2755 1.0407 1.0364 1.0363 1.0370 1.0397 1.0418 1.0968 1.1005 1.1009 1.0999 1.1016 1.1007 1.1017 1.1018 1.0991 1.1003 1.0996 1.0937 1.0907 1.0918 1.0913 1.0984 1.0928 1.0995 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0034 0.0069 0.0099 0.0249 0.0219 0.0452 0.0538 0.0808 0.0701 0.0396 0.0519 0.0426 0.0566 0.0916 0.0808 0.1374 0.1177 0.0744 0.0788 0.0963 0.2060 0.2404 0.2165 0.2503 0.2871 0.2573 0.3598 0.4096 1.0518 0.8969 0.5803 0.7193 0.7937 1.4323 2.0232 0.4928 1.5528 1.0602 1.1214 0.6213 1.4699 1.1739 0.6713 1.9068 1.2559 0.9075 0.9222 0.8464 0.7795 0.7414 0.7098 0.7819 0.8213 0.8213 0.8475 0.9664 0.8664 1.1563 1.0572 1.5441 1.4903 1.8246 1.0826 1.8806 1.8307 1.1861 2.3477 2.4436 1.6519 1.8376 2.1793 1.8496 3.2111 2.0610 2.5582 1.4371 1.4162 1.4227 1.4568 9.9582 1.4722 1.6975 1.8224 1.3882 1.3671 1.3688 1.4226 1.3798 1.7843 1.7851 1.4647 1.5205 1.4289 2.8926 1.4539 1.4979 1.4555 4.1190 8.2604 8.6086 9.0362 5.5911 5.6139 5.6195 5.6350 5.6620 5.6864 6.1412 6.2164 6.2404 6.2423 6.2531 6.2585 6.3040 6.3115 6.3579 6.3957 6.4157 6.4564 6.5307 6.6337 6.6355 6.7479 6.7960 6.8838 8.3219</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">1.1877 1.0185 0.5963 5.0221 0.0169 3.0958 0.8304 2.0935 0.3658 0.8678 0.5408 0.1790 0.0408 0.2312 0.4306 1.6055 0.1247 0.0088 0.3154 0.3407 0.4848 0.5041 0.5515 1.6273 7.4901 2.7474 6.4067 10.8335 7.2585 2.0845 2.3081 4.9035 7.6523 6.5777 11.1195 39.2440 5.7843 13.7109 12.4887 78.8087 17.1508 10.6297 20.9617 36.8860 54.8422 4.3340 3.3702 8.1322 27.1049 14.5835 1.0953 15.7807 0.4843 11.3224 1.2067 7.1305 1.9613 2.8850 19.2563 11.1371 20.0389 11.6507 13.0119 0.1191 4.1231 25.6286 0.5283 0.7778 7.8552 8.0902 3.0395 32.0073 7.2427 7.6320 1.1621 9.0294 18.0327 10.5131 8.8332 95.4809 21.4600 16.4156 1.1766 0.1878 0.9831 3.0499 1.5314 1.6651 3.3862 2.9574 5.2619 11.9646 22.0846 7.3796 33.3702 51.9069 7.1709 66.1204 8.1025 59.2140 104.7116 38.8971 37.6472 33.3059 24.4404 44.0594 31.2238 36.3892 38.6140 28.3485 46.2325 13.4068 69.1235 31.1679 33.7756 17.4383 15.2558 38.1067 22.0350 3.8369 0.0376 0.5913 3.4328 0.8234 5.5805 144.3763</array>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.56250 0.28601 0.27346</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.390710</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.409760</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.410704</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.345565</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-741.872488</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-741.853439</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-741.852495</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-741.917633</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">76.885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.096</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.499</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.257</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">255.351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">70.924</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.340</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.311</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.456</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.216</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.537</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.441</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.254</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.154</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.076</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.625</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.579</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.472</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.391</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.345</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.305</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.208</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.584</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.039</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.484</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.987</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.473</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.967</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.455</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.937</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.427</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.893</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.416</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.289</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.703</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.281</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.172</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.576</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.921</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.491</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.651E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3907105</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4097597</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-741.8534389</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-741.8524947</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-741.9176334</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.4231676,3.1639194,-16.5870869,-6.3203414,1.1554858,-4.6969137</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H25B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6794783 -1.3233387 0.2244032</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H25BN/c1-16(2,3)18(17(4,5)6)14-11-7-9-13-10-8-12-19-15(13)14/h7-12,19H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s16;/rC:.6289,1.9857,-.3761;.3271,.6633,-.1154;1.4319,-.202,.0355;2.7728,.2444,-.0713;3.0112,1.6093,-.356;1.9518,2.4586,-.5086;-.1783,2.703,-.4857;3.8163,-.6865,.1122;4.032,1.9607,-.4447;2.1201,3.5066,-.7235;3.5503,-2.0091,.3839;2.2252,-2.4154,.4721;4.8425,-.3443,.0358;4.3386,-2.7339,.5281;1.9311,-3.4365,.6733;1.2432,-1.5379,.3044;-1.2039,.2231,-.0328;-1.8349,-.3738,-1.3699;-.793,-.9472,-2.3495;.0078,-.2369,-2.5702;-.3378,-1.8697,-1.9724;-1.2756,-1.2037,-3.298;-2.9473,-1.4233,-1.2148;-3.7623,-1.0979,-.5692;-3.3778,-1.6476,-2.1965;-2.5566,-2.3635,-.8134;-2.4331,.9056,-2.0247;-2.8365,.6389,-3.0073;-3.2463,1.334,-1.4362;-1.6772,1.6802,-2.1899;-1.9385,.4569,1.3638;-1.9784,-.956,2.0067;-2.4448,-.8835,2.9949;-2.5582,-1.6714,1.4208;-.9748,-1.3664,2.1774;-1.1534,1.3763,2.3169;-.1397,1.0105,2.504;-1.0711,2.3935,1.9231;-1.6666,1.4391,3.2822;-3.3729,1.006,1.2674;-4.0318,.3886,.6575;-3.8115,1.0616,2.2695;-3.3804,2.0179,.8524;.2923,-1.8819,.3724;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
