<?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-IRENE3482</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">QHBtriMePh-H- DZ</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">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">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.40318"
                        y3="1.46417"
                        z3="0.45109"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.37067"
                        y3="1.91541"
                        z3="0.29863"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.03203"
                        y3="0.25179"
                        z3="0.99579"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.25667"
                        y3="2.07746"
                        z3="0.07499"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.20568"
                        y3="1.30377"
                        z3="0.3629"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.66001"
                        y3="0.21524"
                        z3="0.91194"/>
                  <atom elementType="B"
                        id="a7"
                        x3="3.95298"
                        y3="-0.92834"
                        z3="1.61486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.07565"
                        y3="3.35924"
                        z3="-0.56607"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.00484"
                        y3="3.5291"
                        z3="-0.66834"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.51206"
                        y3="4.15398"
                        z3="0.04201"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.53895"
                        y3="3.36307"
                        z3="-1.55497"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.5177"
                        y3="-0.56066"
                        z3="1.31735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.13262"
                        y3="-0.92944"
                        z3="0.11153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.30256"
                        y3="0.1963"
                        z3="2.19977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.43884"
                        y3="-0.5648"
                        z3="-0.20409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.61083"
                        y3="0.57121"
                        z3="1.90078"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.18816"
                        y3="0.19304"
                        z3="0.69213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.70725"
                        y3="-1.14535"
                        z3="3.21084"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.20216"
                        y3="-2.29629"
                        z3="3.84558"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0647"
                        y3="-0.21795"
                        z3="4.04045"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.06977"
                        y3="-2.51199"
                        z3="5.21263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.9224"
                        y3="-0.41682"
                        z3="5.41362"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.42549"
                        y3="-1.56756"
                        z3="6.00966"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.68398"
                        y3="-1.97831"
                        z3="1.02863"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.18372"
                        y3="1.15772"
                        z3="2.61393"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.87633"
                        y3="-0.87453"
                        z3="-1.14936"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.41263"
                        y3="0.32798"
                        z3="6.01888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46768"
                        y3="-3.41813"
                        z3="5.66148"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.32317"
                        y3="-1.76794"
                        z3="-0.89511"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.76945"
                        y3="-2.51831"
                        z3="-0.37047"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.64666"
                        y3="-1.13179"
                        z3="-1.42666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.99097"
                        y3="-2.23632"
                        z3="-1.58761"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.69564"
                        y3="0.62225"
                        z3="3.54951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.71107"
                        y3="1.01018"
                        z3="3.39131"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.64472"
                        y3="-0.22506"
                        z3="4.20095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.30943"
                        y3="1.37757"
                        z3="3.99409"/>
                  <atom elementType="C"
                        id="a37"
                        x3="9.63517"
                        y3="0.59835"
                        z3="0.35526"/>
                  <atom elementType="H"
                        id="a38"
                        x3="10.30713"
                        y3="-0.16046"
                        z3="0.69816"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.7363"
                        y3="0.71224"
                        z3="-0.70385"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.86748"
                        y3="1.52489"
                        z3="0.8374"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.92251"
                        y3="-3.35359"
                        z3="2.98836"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.41996"
                        y3="-3.45394"
                        z3="2.04907"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.93414"
                        y3="-3.04796"
                        z3="2.82076"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.91393"
                        y3="-4.29348"
                        z3="3.49967"/>
                  <atom elementType="C"
                        id="a45"
                        x3="2.4801"
                        y3="1.06088"
                        z3="3.41241"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.18847"
                        y3="1.47777"
                        z3="2.72735"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.57739"
                        y3="0.8213"
                        z3="2.89027"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.26824"
                        y3="1.7721"
                        z3="4.18325"/>
                  <atom elementType="C"
                        id="a49"
                        x3="3.27071"
                        y3="-1.79712"
                        z3="7.52457"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.36352"
                        y3="-2.33214"
                        z3="7.71338"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.10196"
                        y3="-2.36578"
                        z3="7.8859"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.23912"
                        y3="-0.85295"
                        z3="8.02699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="C21H27BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.0557999999998</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/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4032,1.4642,.4511;4.3707,1.9154,.2986;3.032,.2518,.9958;2.2567,2.0775,.075;1.2057,1.3038,.3629;1.66,.2152,.9119;3.953,-.9283,1.6149;2.0756,3.3592,-.5661;1.0048,3.5291,-.6683;2.5121,4.154,.042;2.5389,3.3631,-1.555;5.5177,-.5607,1.3174;6.1326,-.9294,.1115;6.3026,.1963,2.1998;7.4388,-.5648,-.2041;7.6108,.5712,1.9008;8.1882,.193,.6921;3.7073,-1.1454,3.2108;4.2022,-2.2963,3.8456;3.0647,-.218,4.0404;4.0698,-2.512,5.2126;2.9224,-.4168,5.4136;3.4255,-1.5676,6.0097;3.684,-1.9783,1.0286;8.1837,1.1577,2.6139;7.8763,-.8745,-1.1494;2.4126,.328,6.0189;4.4677,-3.4181,5.6615;5.3232,-1.7679,-.8951;4.7694,-2.5183,-.3705;4.6467,-1.1318,-1.4267;5.991,-2.2363,-1.5876;5.6956,.6222,3.5495;4.7111,1.0102,3.3913;5.6447,-.2251,4.2009;6.3094,1.3776,3.9941;9.6352,.5984,.3553;10.3071,-.1605,.6982;9.7363,.7122,-.7038;9.8675,1.5249,.8374;4.9225,-3.3536,2.9884;4.42,-3.4539,2.0491;5.9341,-3.048,2.8208;4.9139,-4.2935,3.4997;2.4801,1.0609,3.4124;3.1885,1.4778,2.7273;1.5774,.8213,2.8903;2.2682,1.7721,4.1833;3.2707,-1.7971,7.5246;2.3635,-2.3321,7.7134;4.102,-2.3658,7.8859;3.2391,-.8529,8.027;</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.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=QHBtriMePh-H-.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=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=QHBtriMePh-H-_DZ.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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=300,8=10,18=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=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">QHBtriMePh-H- DZ</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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0784 1.38 1.3535 1.3751 1.6199 1.3364 1.4445 1.3011 1.6346 1.6293 1.2323 1.089 1.0917 1.0921 1.4029 1.4027 1.3924 1.54 1.3934 1.54 1.3925 1.0867 1.3918 1.0866 1.54 1.4045 1.4004 1.3903 1.54 1.3948 1.54 1.3937 1.0867 1.3902 1.0867 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.6617 122.0773 106.2565 105.5238 129.6417 124.8341 110.1185 129.1617 120.7132 107.4962 110.605 108.1063 112.6833 108.3506 110.6472 108.3024 108.6381 107.6561 110.4066 110.5978 109.3801 109.3637 109.4047 121.1231 122.8523 115.9321 122.4915 118.3315 119.177 122.3816 118.6921 118.9258 120.0961 120.0139 119.8896 120.1787 119.9613 119.8598 118.9185 120.5359 120.5445 119.9147 124.1443 115.8895 122.5464 118.4171 119.0362 122.3853 118.849 118.7622 120.0813 120.0425 119.8761 120.2132 119.8989 119.8873 118.8842 120.5324 120.5832 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-179.3042 0.463 -0.0898 179.6774 179.3764 0.3206 0.069 -178.9868 0.0831 -179.6985 -7.7822 114.8162 -124.9469 171.9446 -65.4571 54.7799 -0.0181 179.1304 -177.4656 -58.127 63.1056 3.5657 122.9043 -115.8631 -0.0417 -86.5887 89.7694 149.5776 -34.0643 30.6071 -153.0348 166.5372 -16.1843 -72.3015 104.9771 46.4657 -136.2558 176.2116 -3.717 -0.3867 179.6847 -176.1056 4.1429 0.4279 -179.3236 0.0807 179.8623 -179.9913 -0.2097 -41.4406 78.5595 -161.4406 138.6284 -101.3716 18.6284 -0.1639 -179.9686 179.587 -0.2176 -46.2181 73.782 -166.2181 134.0217 -105.9783 14.0217 0.2045 179.8139 -179.5773 0.0321 -0.1643 -179.7737 179.6406 0.0312 -89.2158 30.7842 150.7842 90.3872 -149.6128 -29.6128 177.4232 -2.3592 -0.0733 -179.8557 -177.2998 3.3873 0.0782 -179.2346 0.0184 179.9512 179.7995 -0.2676 -39.043 80.957 -159.043 141.1667 -98.8333 21.1667 -0.0285 -179.7477 179.285 -0.4342 -44.8112 75.1888 -164.8112 135.8507 -104.1493 15.8507 0.0355 179.8847 -179.8975 -0.0482 -0.0306 -179.8798 179.6886 -0.1606 -88.9195 31.0805 151.0805 90.9272 -149.0728 -29.0728</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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 30 out of a maximum of 300</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="150">0.00027 0.00039 0.00211 0.00231 0.00304 0.00328 0.00430 0.00628 0.00951 0.01188 0.01320 0.01328 0.01379 0.01406 0.01491 0.01621 0.01792 0.01848 0.01953 0.02031 0.02123 0.02170 0.02182 0.02190 0.02206 0.02220 0.02247 0.02385 0.02503 0.02818 0.03116 0.04566 0.04793 0.05960 0.06426 0.06779 0.06796 0.06823 0.06835 0.06858 0.06859 0.06885 0.06907 0.06939 0.06964 0.07107 0.07231 0.07505 0.07680 0.07888 0.13516 0.14631 0.15847 0.15942 0.15960 0.15970 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16010 0.16014 0.16022 0.16030 0.16060 0.16079 0.16149 0.16199 0.16336 0.16430 0.18082 0.19916 0.21151 0.22103 0.22416 0.22592 0.22797 0.23127 0.23511 0.23568 0.23716 0.24099 0.24729 0.24861 0.24934 0.24980 0.25010 0.25094 0.25182 0.25661 0.27668 0.28286 0.28520 0.28550 0.28764 0.28996 0.31716 0.34479 0.34575 0.34612 0.34929 0.35161 0.35198 0.35201 0.35212 0.36024 0.36192 0.36970 0.37113 0.37188 0.37192 0.37221 0.37224 0.37230 0.37230 0.37235 0.37244 0.37252 0.37271 0.37352 0.37369 0.37577 0.37636 0.38396 0.38944 0.39450 0.41224 0.43625 0.44187 0.45250 0.45760 0.46094 0.46327 0.46536 0.46566 0.46880 0.47111 0.47605 0.51848 0.53531 0.56050 0.63814 0.69251 1.00922</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.75924849e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="270">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="270">2.04011 2.61029 2.56111 2.60445 3.06881 2.53443 2.72732 2.46370 3.12516 3.11534 2.31723 2.05965 2.06626 2.06604 2.67752 2.67274 2.64043 2.85736 2.64608 2.85996 2.63166 2.06035 2.62759 2.06046 2.85187 2.68367 2.67636 2.64089 2.85772 2.64529 2.86078 2.62851 2.06055 2.62786 2.06026 2.85184 2.06884 2.06695 2.07045 2.06549 2.06746 2.07041 2.07306 2.06946 2.06865 2.06825 2.06785 2.06973 2.06807 2.06511 2.07002 2.07349 2.06928 2.06908 2.29371 2.13450 1.85494 1.84146 2.24909 2.19028 1.92355 2.25656 2.10285 1.87230 1.93240 1.84844 2.07966 1.82895 1.98233 1.89477 1.81741 1.87723 1.93305 1.93107 1.90895 1.90843 1.90477 2.09870 2.15757 2.02480 2.12061 2.11350 2.04892 2.11831 2.12339 2.04138 2.12744 2.07924 2.07648 2.12932 2.07713 2.07671 2.04487 2.11741 2.12089 2.04252 2.22132 2.01927 2.12534 2.11705 2.04078 2.11667 2.14043 2.02608 2.12742 2.07771 2.07806 2.13612 2.07339 2.07366 2.04127 2.12019 2.12132 1.94611 1.93843 1.93568 1.85471 1.89039 1.89572 1.93980 1.95257 1.93312 1.85738 1.88877 1.88916 1.94476 1.94495 1.94380 1.87006 1.87233 1.88433 1.93421 1.94679 1.93788 1.85237 1.89904 1.89074 1.95663 1.94447 1.92927 1.85062 1.88428 1.89537 1.94597 1.94431 1.94461 1.87073 1.87115 1.88338 -3.11640 -0.04617 0.01477 3.08500 3.12199 0.00339 -0.01036 -3.12895 -0.01473 -3.08807 -0.29794 1.96122 -2.29955 2.75915 -1.26486 0.75755 0.00132 3.12225 3.11167 -1.08632 1.02825 -0.00488 2.08032 -2.08830 0.00852 -1.52110 1.54781 2.44745 -0.76683 0.43488 -2.77939 3.01163 -0.11616 -1.07474 2.08066 0.98313 -2.14466 3.11457 -0.00776 0.04031 -3.08202 -3.11357 0.01184 -0.04183 3.08358 -0.00760 3.14127 3.11542 -0.01890 -1.16154 0.90350 3.01335 1.99854 -2.21960 -0.10975 0.01082 -3.13892 -3.11531 0.01813 -0.79532 1.27825 -2.89558 2.33077 -1.87885 0.23051 -0.02486 3.11066 3.10948 -0.03820 0.02328 -3.11222 -3.11016 0.03752 -1.48113 0.60674 2.71209 1.65412 -2.54120 -0.43584 3.13100 -0.00602 -0.02279 3.12338 -3.13239 0.00401 0.02286 -3.12393 0.00704 -3.13234 -3.13894 0.00487 -0.89030 1.16950 -3.00298 2.25565 -1.96774 0.14297 -0.00738 3.12922 3.13909 -0.00750 -0.98283 1.08801 -3.08605 2.15382 -2.05853 0.05060 0.00952 3.12075 -3.13429 -0.02306 -0.00937 -3.12058 3.13722 0.02600 -1.53743 0.55166 2.65592 1.57241 -2.62168 -0.51742</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000011 0.000002 0.001071 0.000221</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.274510e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0796 1.3813 1.3553 1.3782 1.6239 1.3412 1.4432 1.3037 1.6538 1.6486 1.2262 1.0899 1.0934 1.0933 1.4169 1.4144 1.3973 1.512 1.4002 1.5134 1.3926 1.0903 1.3905 1.0903 1.5091 1.4201 1.4163 1.3975 1.5122 1.3998 1.5139 1.3909 1.0904 1.3906 1.0902 1.5091 1.0948 1.0938 1.0956 1.093 1.0941 1.0956 1.097 1.0951 1.0947 1.0945 1.0943 1.0953 1.0944 1.0928 1.0954 1.0972 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4197 122.2977 106.28 105.5081 128.8635 125.4938 110.2116 129.2914 120.4842 107.2746 110.7181 105.9076 119.1556 104.7909 113.5791 108.5622 104.13 107.5572 110.7557 110.6419 109.3746 109.3452 109.1355 120.2467 123.6197 116.0125 121.5021 121.0948 117.3943 121.37 121.6615 116.9623 121.8934 119.1315 118.9738 122.0009 119.0108 118.9867 117.1626 121.3184 121.5181 117.0276 127.2723 115.6958 121.7731 121.2981 116.9283 121.2763 122.6375 116.0856 121.8922 119.0437 119.064 122.3909 118.7967 118.8118 116.9559 121.478 121.5426 111.504 111.0638 110.9063 106.2668 108.3112 108.617 111.1425 111.8741 110.7596 106.4203 108.2188 108.241 111.4263 111.4376 111.3716 107.1467 107.2766 107.9639 110.8218 111.5429 111.0322 106.1329 108.8068 108.3314 112.1066 111.4101 110.5393 106.0325 107.9612 108.597 111.4958 111.4006 111.4178 107.1847 107.2092 107.9097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-178.5564 -2.6456 0.8465 176.7573 178.8766 0.1945 -0.5937 -179.2758 -0.8441 -176.9336 -17.0708 112.3699 -131.7543 158.0879 -72.4714 43.4044 0.0755 178.892 178.2856 -62.2417 58.9142 -0.2793 119.1934 -119.6507 0.488 -87.1527 88.6831 140.2283 -43.9359 24.9167 -159.2475 172.5534 -6.6554 -61.5783 119.2129 56.329 -122.8798 178.4518 -0.4448 2.3098 -176.5867 -178.3942 0.6785 -2.3967 176.676 -0.4353 179.9812 178.5005 -1.083 -66.5516 51.7666 172.6524 114.508 -127.1738 -6.2879 0.6202 -179.8468 -178.4943 1.0387 -45.5683 73.2383 -165.9046 133.5434 -107.65 13.2072 -1.4241 178.2275 178.1599 -2.1884 1.334 -178.3169 -178.1991 2.15 -84.8623 34.7635 155.3915 94.7741 -145.6 -24.9721 179.3931 -0.3451 -1.3056 178.9562 -179.4726 0.2299 1.3096 -178.9879 0.4031 -179.4698 -179.8478 0.2793 -51.0102 67.0074 -172.0578 129.2394 -112.743 8.1918 -0.4226 179.2912 179.8563 -0.4299 -56.3119 62.3382 -176.8175 123.405 -117.9449 2.8994 0.5455 178.8059 -179.5816 -1.3212 -0.5371 -178.7963 179.7492 1.49 -88.088 31.608 152.1732 90.0926 -150.2115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.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">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">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">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">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</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">46</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">47</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">48</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">49</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">50</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">51</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">52</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">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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="3.40318"
                                 y3="1.464173"
                                 z3="0.451092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.370667"
                                 y3="1.915413"
                                 z3="0.298627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.032033"
                                 y3="0.251791"
                                 z3="0.99579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.256674"
                                 y3="2.077457"
                                 z3="0.074987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.205679"
                                 y3="1.303771"
                                 z3="0.362897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.660009"
                                 y3="0.215244"
                                 z3="0.911938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.952982"
                                 y3="-0.928339"
                                 z3="1.614861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.075648"
                                 y3="3.359237"
                                 z3="-0.566066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.004841"
                                 y3="3.529096"
                                 z3="-0.66834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.512059"
                                 y3="4.153977"
                                 z3="0.042011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.538947"
                                 y3="3.363066"
                                 z3="-1.554969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.517698"
                                 y3="-0.56066"
                                 z3="1.31735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.132616"
                                 y3="-0.929442"
                                 z3="0.111525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.302556"
                                 y3="0.196298"
                                 z3="2.199767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.438835"
                                 y3="-0.564798"
                                 z3="-0.20409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.610825"
                                 y3="0.571206"
                                 z3="1.900781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.188161"
                                 y3="0.193039"
                                 z3="0.692128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.707247"
                                 y3="-1.145353"
                                 z3="3.210838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.20216"
                                 y3="-2.296293"
                                 z3="3.845583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.064698"
                                 y3="-0.217951"
                                 z3="4.040451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.069771"
                                 y3="-2.511986"
                                 z3="5.212629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.922401"
                                 y3="-0.416824"
                                 z3="5.413623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.425489"
                                 y3="-1.56756"
                                 z3="6.009661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.68398"
                                 y3="-1.978313"
                                 z3="1.028631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.183717"
                                 y3="1.157716"
                                 z3="2.613927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.876333"
                                 y3="-0.874531"
                                 z3="-1.149361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.412625"
                                 y3="0.327978"
                                 z3="6.018881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.46768"
                                 y3="-3.418126"
                                 z3="5.661478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.323166"
                                 y3="-1.767941"
                                 z3="-0.895108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.76945"
                                 y3="-2.518308"
                                 z3="-0.370466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.646662"
                                 y3="-1.131789"
                                 z3="-1.426665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.990975"
                                 y3="-2.236319"
                                 z3="-1.587605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.695635"
                                 y3="0.622246"
                                 z3="3.549513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.711065"
                                 y3="1.010182"
                                 z3="3.391313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.644723"
                                 y3="-0.225064"
                                 z3="4.200952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.309426"
                                 y3="1.377572"
                                 z3="3.994085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.635172"
                                 y3="0.598352"
                                 z3="0.355258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="10.307132"
                                 y3="-0.160455"
                                 z3="0.69816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.736295"
                                 y3="0.712236"
                                 z3="-0.703847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.867478"
                                 y3="1.524888"
                                 z3="0.837404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="4.922511"
                                 y3="-3.353587"
                                 z3="2.988365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.419962"
                                 y3="-3.453936"
                                 z3="2.04907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.934144"
                                 y3="-3.047959"
                                 z3="2.82076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.913932"
                                 y3="-4.29348"
                                 z3="3.499665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.480096"
                                 y3="1.060879"
                                 z3="3.412412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.188469"
                                 y3="1.477775"
                                 z3="2.727353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.577392"
                                 y3="0.821302"
                                 z3="2.890273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.268242"
                                 y3="1.7721"
                                 z3="4.183245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="3.270711"
                                 y3="-1.797124"
                                 z3="7.524568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.363515"
                                 y3="-2.332145"
                                 z3="7.713379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.101955"
                                 y3="-2.365782"
                                 z3="7.885898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.23912"
                                 y3="-0.852946"
                                 z3="8.026993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H27BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.0557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4032,1.4642,.4511;4.3707,1.9154,.2986;3.032,.2518,.9958;2.2567,2.0775,.075;1.2057,1.3038,.3629;1.66,.2152,.9119;3.953,-.9283,1.6149;2.0756,3.3592,-.5661;1.0048,3.5291,-.6683;2.5121,4.154,.042;2.5389,3.3631,-1.555;5.5177,-.5607,1.3174;6.1326,-.9294,.1115;6.3026,.1963,2.1998;7.4388,-.5648,-.2041;7.6108,.5712,1.9008;8.1882,.193,.6921;3.7072,-1.1454,3.2108;4.2022,-2.2963,3.8456;3.0647,-.218,4.0405;4.0698,-2.512,5.2126;2.9224,-.4168,5.4136;3.4255,-1.5676,6.0097;3.684,-1.9783,1.0286;8.1837,1.1577,2.6139;7.8763,-.8745,-1.1494;2.4126,.328,6.0189;4.4677,-3.4181,5.6615;5.3232,-1.7679,-.8951;4.7694,-2.5183,-.3705;4.6467,-1.1318,-1.4267;5.991,-2.2363,-1.5876;5.6956,.6222,3.5495;4.7111,1.0102,3.3913;5.6447,-.2251,4.201;6.3094,1.3776,3.9941;9.6352,.5984,.3553;10.3071,-.1605,.6982;9.7363,.7122,-.7038;9.8675,1.5249,.8374;4.9225,-3.3536,2.9884;4.42,-3.4539,2.0491;5.9341,-3.048,2.8208;4.9139,-4.2935,3.4997;2.4801,1.0609,3.4124;3.1885,1.4778,2.7274;1.5774,.8213,2.8903;2.2682,1.7721,4.1832;3.2707,-1.7971,7.5246;2.3635,-2.3321,7.7134;4.102,-2.3658,7.8859;3.2391,-.8529,8.027;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-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>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">45  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">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">49  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">4D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-17.3733 5.8010 -10.6431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">21.1839</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-243.8866 -151.9458 -186.8563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.9788 -38.8427 7.7649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.6570 42.2838 7.3733 20.9788 -38.8427 7.7649</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2607.2459 164.5951 -1156.7193 -696.5120 119.2692 -509.8610 -815.4484 77.2418 -359.8927 31.3582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26558.3167 -2499.9844 -10158.6329 1145.1652 -4893.8089 924.1432 1016.3062 -4576.8507 1175.2517 -4361.5758 -5949.2142 -2053.9577 481.2480 -1397.6823 380.1521</array>
                  </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>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.48444"
                                 y3="1.612637"
                                 z3="0.476247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.459923"
                                 y3="2.075152"
                                 z3="0.475155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.045429"
                                 y3="0.406744"
                                 z3="0.987224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.405305"
                                 y3="2.19699"
                                 z3="-0.098888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.329887"
                                 y3="1.404826"
                                 z3="0.022203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.707876"
                                 y3="0.334171"
                                 z3="0.662936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.901683"
                                 y3="-0.760025"
                                 z3="1.723892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.310194"
                                 y3="3.459883"
                                 z3="-0.790978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.28252"
                                 y3="3.568337"
                                 z3="-1.137467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.556506"
                                 y3="4.288309"
                                 z3="-0.121201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.986112"
                                 y3="3.48045"
                                 z3="-1.650059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.485346"
                                 y3="-0.464734"
                                 z3="1.35006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.048578"
                                 y3="-0.992478"
                                 z3="0.161863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.327473"
                                 y3="0.374479"
                                 z3="2.11618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.37418"
                                 y3="-0.733046"
                                 z3="-0.195627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.653382"
                                 y3="0.618038"
                                 z3="1.737598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.205779"
                                 y3="0.061923"
                                 z3="0.589131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.646008"
                                 y3="-1.05415"
                                 z3="3.325733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.295926"
                                 y3="-2.185819"
                                 z3="3.885838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.832579"
                                 y3="-0.31047"
                                 z3="4.215169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.158448"
                                 y3="-2.520067"
                                 z3="5.235794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.713547"
                                 y3="-0.668785"
                                 z3="5.563113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.371877"
                                 y3="-1.768521"
                                 z3="6.10252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.556944"
                                 y3="-1.798357"
                                 z3="1.170129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.269318"
                                 y3="1.269531"
                                 z3="2.358113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.768114"
                                 y3="-1.159165"
                                 z3="-1.118649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.085456"
                                 y3="-0.060814"
                                 z3="6.214648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.684606"
                                 y3="-3.393986"
                                 z3="5.6210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.226583"
                                 y3="-1.840461"
                                 z3="-0.782349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.946775"
                                 y3="-2.794698"
                                 z3="-0.324428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.289967"
                                 y3="-1.340567"
                                 z3="-1.04544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.781755"
                                 y3="-2.050282"
                                 z3="-1.703314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.833385"
                                 y3="1.065846"
                                 z3="3.368514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.853476"
                                 y3="1.522117"
                                 z3="3.206444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.714698"
                                 y3="0.365718"
                                 z3="4.200793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.530343"
                                 y3="1.852259"
                                 z3="3.678638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.647062"
                                 y3="0.30148"
                                 z3="0.211201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="10.2957"
                                 y3="-0.505957"
                                 z3="0.572808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.772458"
                                 y3="0.354223"
                                 z3="-0.875429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="10.021842"
                                 y3="1.236324"
                                 z3="0.640081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.175932"
                                 y3="-3.082732"
                                 z3="3.044407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.65504"
                                 y3="-3.395831"
                                 z3="2.134182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.080168"
                                 y3="-2.562748"
                                 z3="2.713684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.476773"
                                 y3="-3.975047"
                                 z3="3.603741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.050887"
                                 y3="0.910534"
                                 z3="3.779429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.694698"
                                 y3="1.673034"
                                 z3="3.330252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.307097"
                                 y3="0.657841"
                                 z3="3.019725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.537076"
                                 y3="1.363209"
                                 z3="4.634413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="3.208757"
                                 y3="-2.153172"
                                 z3="7.552662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.374439"
                                 y3="-2.852089"
                                 z3="7.691847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.108634"
                                 y3="-2.642349"
                                 z3="7.939939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.005756"
                                 y3="-1.277722"
                                 z3="8.17813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H27BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.0557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4844,1.6126,.4762;4.4599,2.0752,.4752;3.0454,.4067,.9872;2.4053,2.197,-.0989;1.3299,1.4048,.0222;1.7079,.3342,.6629;3.9017,-.76,1.7239;2.3102,3.4599,-.791;1.2825,3.5683,-1.1375;2.5565,4.2883,-.1212;2.9861,3.4804,-1.6501;5.4853,-.4647,1.3501;6.0486,-.9925,.1619;6.3275,.3745,2.1162;7.3742,-.733,-.1956;7.6534,.618,1.7376;8.2058,.0619,.5891;3.646,-1.0541,3.3257;4.2959,-2.1858,3.8858;2.8326,-.3105,4.2152;4.1584,-2.5201,5.2358;2.7135,-.6688,5.5631;3.3719,-1.7685,6.1025;3.5569,-1.7984,1.1701;8.2693,1.2695,2.3581;7.7681,-1.1592,-1.1186;2.0855,-.0608,6.2146;4.6846,-3.394,5.621;5.2266,-1.8405,-.7823;4.9468,-2.7947,-.3244;4.29,-1.3406,-1.0454;5.7818,-2.0503,-1.7033;5.8334,1.0658,3.3685;4.8535,1.5221,3.2064;5.7147,.3657,4.2008;6.5303,1.8523,3.6786;9.6471,.3015,.2112;10.2957,-.506,.5728;9.7725,.3542,-.8754;10.0218,1.2363,.6401;5.1759,-3.0827,3.0444;4.655,-3.3958,2.1342;6.0802,-2.5627,2.7137;5.4768,-3.975,3.6037;2.0509,.9105,3.7794;2.6947,1.673,3.3303;1.3071,.6578,3.0197;1.5371,1.3632,4.6344;3.2088,-2.1532,7.5527;2.3744,-2.8521,7.6918;4.1086,-2.6423,7.9399;3.0058,-1.2777,8.1781;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2491343 0.1899346 0.1309218</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003605937 -0.004895884 -0.009593322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056108 0.000288788 0.000223146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061351 -0.007576705 -0.019226669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001082478 0.003403140 0.001313534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005925708 0.001771278 -0.001268896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001396188 -0.007092847 -0.012095732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664313 0.001784404 0.002936693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305831 -0.001606396 0.000959126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726667 -0.000057730 0.000041308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456212 0.000791665 0.000119026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483758 0.000349858 -0.000710940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423454 0.000450542 -0.002496992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014351700 -0.015432603 -0.013760452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009009337 0.006425078 0.021580800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095972 0.002250246 0.006271888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944402 -0.004396224 -0.005423496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018355105 0.006335533 -0.005754709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010031186 -0.011284309 0.001231428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005698037 -0.016184435 -0.020165012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024470976 0.011391119 -0.006347206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881587 0.006537037 0.002123601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760610 -0.003600376 -0.007150086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133740 -0.004497929 0.020342212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005630107 0.006610507 0.004309585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000820895 0.001369893 0.000934026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855494 -0.000255240 -0.001779726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243883 0.001465292 0.001063599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898820 -0.001456043 0.001008338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026205420 0.015456969 0.017572662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008449364 -0.009303073 0.003207775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013664988 0.007184845 -0.008613303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009551209 -0.007042436 -0.014223513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027663808 0.002129225 -0.029443647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125972 0.006391245 0.002896434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168968 -0.006667750 0.011337011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010882299 0.013373495 0.008636110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035342684 -0.009092275 0.007773128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013915165 -0.010479114 0.004372459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828162 0.001965347 -0.016063058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006699728 0.013895489 0.006700741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016548418 0.018199241 0.024551631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773007 -0.002125540 -0.013279793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016557053 0.003248587 -0.006028256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721070 -0.016448101 0.007689573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007705839 -0.018535583 0.036528372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151722 0.010055867 -0.002303956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009878585 0.001099341 -0.003660657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003868188 0.012794920 0.014513285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409502 0.005840116 -0.036573023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014235714 -0.008744555 0.006772887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011333903 -0.009197590 0.008482406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001324012 0.013113670 0.010469662</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036573023</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010804571</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1005.40501663</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT358953.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-22T16:52:43.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="485">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="485">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   H  1S|2S|3PX|3PY|3PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ|36  H  1S|2S|3PX|3PY|3PZ|37  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38  H  1S|2S|3PX|3PY|3PZ|39  H  1S|2S|3PX|3PY|3PZ|40  H  1S|2S|3PX|3PY|3PZ|41  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|42  H  1S|2S|3PX|3PY|3PZ|43  H  1S|2S|3PX|3PY|3PZ|44  H  1S|2S|3PX|3PY|3PZ|45  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|46  H  1S|2S|3PX|3PY|3PZ|47  H  1S|2S|3PX|3PY|3PZ|48  H  1S|2S|3PX|3PY|3PZ|49  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|50  H  1S|2S|3PX|3PY|3PZ|51  H  1S|2S|3PX|3PY|3PZ|52  H  1S|2S|3PX|3PY|3PZ</array>
                     <matrix cols="1"
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                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">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">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">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>
                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">29  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">37  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">40  H  1S</scalar>
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                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">C H C N N N B C H H H C C C C C C C C C C C C H H H H H C H H H C H H H C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.014639 0.135810 0.092489 -0.256710 -0.128460 -0.357315 0.129543 -0.226319 0.160023 0.146961 0.148792 -0.024154 0.015920 0.002530 -0.185877 -0.188098 0.084162 0.011919 0.011459 0.007076 -0.188167 -0.188166 0.085592 -0.220056 0.067857 0.067909 0.064487 0.065927 -0.389263 0.125559 0.134695 0.083042 -0.388395 0.118465 0.138079 0.085045 -0.417995 0.128198 0.117668 0.116074 -0.394121 0.129001 0.128943 0.082413 -0.397338 0.109282 0.147266 0.082362 -0.418092 0.126928 0.116132 0.115556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">86 87 88 89 90 91 92 93 94 95</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">-0.242491 -0.236948 -0.235182 -0.224737 -0.211134 0.133959 0.140272 0.141989 0.147155 0.153475</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.139186 1.151847 1.391790 1.263999 1.189912 1.421162 1.466040 1.458271 1.347410 1.500397</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.986331962677D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3482</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">QHBtriMePh-H- DZ</scalar>
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                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
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                  <scalar dataType="xsd:string">GenECP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
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                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        id="a6"
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                        y3="0.334171"
                        z3="0.662936">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a7"
                        x3="3.901683"
                        y3="-0.760025"
                        z3="1.723892">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a8"
                        x3="2.310194"
                        y3="3.459883"
                        z3="-0.790978">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a10"
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                        z3="-0.121201">
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                        id="a18"
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                        x3="4.158448"
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                        id="a23"
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                        y3="-1.768521"
                        z3="6.10252">
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                  </atom>
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                        id="a24"
                        x3="3.556944"
                        y3="-1.798357"
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                        id="a25"
                        x3="8.269318"
                        y3="1.269531"
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                        id="a26"
                        x3="7.768114"
                        y3="-1.159165"
                        z3="-1.118649">
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                        id="a27"
                        x3="2.085456"
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
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                  <bond atomRefs2="a37 a38" order="S"/>
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               <formula concise="C21H27BN3"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4844,1.6126,.4762;4.4599,2.0752,.4752;3.0454,.4067,.9872;2.4053,2.197,-.0989;1.3299,1.4048,.0222;1.7079,.3342,.6629;3.9017,-.76,1.7239;2.3102,3.4599,-.791;1.2825,3.5683,-1.1375;2.5565,4.2883,-.1212;2.9861,3.4804,-1.6501;5.4853,-.4647,1.3501;6.0486,-.9925,.1619;6.3275,.3745,2.1162;7.3742,-.733,-.1956;7.6534,.618,1.7376;8.2058,.0619,.5891;3.646,-1.0541,3.3257;4.2959,-2.1858,3.8858;2.8326,-.3105,4.2152;4.1584,-2.5201,5.2358;2.7135,-.6688,5.5631;3.3719,-1.7685,6.1025;3.5569,-1.7984,1.1701;8.2693,1.2695,2.3581;7.7681,-1.1592,-1.1186;2.0855,-.0608,6.2146;4.6846,-3.394,5.621;5.2266,-1.8405,-.7823;4.9468,-2.7947,-.3244;4.29,-1.3406,-1.0454;5.7818,-2.0503,-1.7033;5.8334,1.0658,3.3685;4.8535,1.5221,3.2064;5.7147,.3657,4.2008;6.5303,1.8523,3.6786;9.6471,.3015,.2112;10.2957,-.506,.5728;9.7725,.3542,-.8754;10.0218,1.2363,.6401;5.1759,-3.0827,3.0444;4.655,-3.3958,2.1342;6.0802,-2.5627,2.7137;5.4768,-3.975,3.6037;2.0509,.9105,3.7794;2.6947,1.673,3.3303;1.3071,.6578,3.0197;1.5371,1.3632,4.6344;3.2088,-2.1532,7.5527;2.3744,-2.8521,7.6918;4.1086,-2.6423,7.9399;3.0058,-1.2777,8.1781;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">QHBtriMePh-H- DZ</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0796 1.3813 1.3553 1.3782 1.6239 1.3412 1.4432 1.3037 1.6538 1.6486 1.2262 1.0899 1.0934 1.0933 1.4169 1.4144 1.3973 1.512 1.4002 1.5134 1.3926 1.0903 1.3905 1.0903 1.5091 1.4201 1.4163 1.3975 1.5122 1.3998 1.5139 1.3909 1.0904 1.3906 1.0902 1.5091 1.0948 1.0938 1.0956 1.093 1.0941 1.0956 1.097 1.0951 1.0947 1.0945 1.0943 1.0953 1.0944 1.0928 1.0954 1.0972 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4197 122.2977 106.28 105.5081 128.8635 125.4938 110.2116 129.2914 120.4842 107.2746 110.7181 105.9076 119.1556 104.7909 113.5791 108.5622 104.13 107.5572 110.7557 110.6419 109.3746 109.3452 109.1355 120.2467 123.6197 116.0125 121.5021 121.0948 117.3943 121.37 121.6615 116.9623 121.8934 119.1315 118.9738 122.0009 119.0108 118.9867 117.1626 121.3184 121.5181 117.0276 127.2723 115.6958 121.7731 121.2981 116.9283 121.2763 122.6375 116.0856 121.8922 119.0437 119.064 122.3909 118.7967 118.8118 116.9559 121.478 121.5426 111.504 111.0638 110.9063 106.2668 108.3112 108.617 111.1425 111.8741 110.7596 106.4203 108.2188 108.241 111.4263 111.4376 111.3716 107.1467 107.2766 107.9639 110.8218 111.5429 111.0322 106.1329 108.8068 108.3314 112.1066 111.4101 110.5393 106.0325 107.9612 108.597 111.4958 111.4006 111.4178 107.1847 107.2092 107.9097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-178.5564 -2.6456 0.8465 176.7573 178.8766 0.1945 -0.5937 -179.2758 -0.8441 -176.9336 -17.0708 112.3699 -131.7543 158.0879 -72.4714 43.4044 0.0755 178.892 178.2856 -62.2417 58.9142 -0.2793 119.1934 -119.6507 0.488 -87.1527 88.6831 140.2283 -43.9359 24.9167 -159.2475 172.5534 -6.6554 -61.5783 119.2129 56.329 -122.8798 178.4518 -0.4448 2.3098 -176.5867 -178.3942 0.6785 -2.3967 176.676 -0.4353 179.9812 178.5005 -1.083 -66.5516 51.7666 172.6524 114.508 -127.1738 -6.2879 0.6202 -179.8468 -178.4943 1.0387 -45.5683 73.2383 -165.9046 133.5434 -107.65 13.2072 -1.4241 178.2275 178.1599 -2.1884 1.334 -178.3169 -178.1991 2.15 -84.8623 34.7635 155.3915 94.7741 -145.6 -24.9721 179.3931 -0.3451 -1.3056 178.9562 -179.4726 0.2299 1.3096 -178.9879 0.4031 -179.4698 -179.8478 0.2793 -51.0102 67.0074 -172.0578 129.2394 -112.743 8.1918 -0.4226 179.2912 179.8563 -0.4299 -56.3119 62.3382 -176.8175 123.405 -117.9449 2.8994 0.5455 178.8059 -179.5816 -1.3212 -0.5371 -178.7963 179.7492 1.49 -88.088 31.608 152.1732 90.0926 -150.2115 -29.6462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0796 1.3813 1.3553 1.3782 1.6239 1.3412 1.4432 1.3037 1.6538 1.6486 1.2262 1.0899 1.0934 1.0933 1.4169 1.4144 1.3973 1.512 1.4002 1.5134 1.3926 1.0903 1.3905 1.0903 1.5091 1.4201 1.4163 1.3975 1.5122 1.3998 1.5139 1.3909 1.0904 1.3906 1.0902 1.5091 1.0948 1.0938 1.0956 1.093 1.0941 1.0956 1.097 1.0951 1.0947 1.0945 1.0943 1.0953 1.0944 1.0928 1.0954 1.0972 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4197 122.2977 106.28 105.5081 128.8635 125.4938 110.2116 129.2914 120.4842 107.2746 110.7181 105.9076 119.1556 104.7909 113.5791 108.5622 104.13 107.5572 110.7557 110.6419 109.3746 109.3452 109.1355 120.2467 123.6197 116.0125 121.5021 121.0948 117.3943 121.37 121.6615 116.9623 121.8934 119.1315 118.9738 122.0009 119.0108 118.9867 117.1626 121.3184 121.5181 117.0276 127.2723 115.6958 121.7731 121.2981 116.9283 121.2763 122.6375 116.0856 121.8922 119.0437 119.064 122.3909 118.7967 118.8118 116.9559 121.478 121.5426 111.504 111.0638 110.9063 106.2668 108.3112 108.617 111.1425 111.8741 110.7596 106.4203 108.2188 108.241 111.4263 111.4376 111.3716 107.1467 107.2766 107.9639 110.8218 111.5429 111.0322 106.1329 108.8068 108.3314 112.1066 111.4101 110.5393 106.0325 107.9612 108.597 111.4958 111.4006 111.4178 107.1847 107.2092 107.9097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-178.5564 -2.6456 0.8465 176.7573 178.8766 0.1945 -0.5937 -179.2758 -0.8441 -176.9336 -17.0708 112.3699 -131.7543 158.0879 -72.4714 43.4044 0.0755 178.892 178.2856 -62.2417 58.9142 -0.2793 119.1934 -119.6507 0.488 -87.1527 88.6831 140.2283 -43.9359 24.9167 -159.2475 172.5534 -6.6554 -61.5783 119.2129 56.329 -122.8798 178.4518 -0.4448 2.3098 -176.5867 -178.3942 0.6785 -2.3967 176.676 -0.4353 179.9812 178.5005 -1.083 -66.5516 51.7666 172.6524 114.508 -127.1738 -6.2879 0.6202 -179.8468 -178.4943 1.0387 -45.5683 73.2383 -165.9046 133.5434 -107.65 13.2072 -1.4241 178.2275 178.1599 -2.1884 1.334 -178.3169 -178.1991 2.15 -84.8623 34.7635 155.3915 94.7741 -145.6 -24.9721 179.3931 -0.3451 -1.3056 178.9562 -179.4726 0.2299 1.3096 -178.9879 0.4031 -179.4698 -179.8478 0.2793 -51.0102 67.0074 -172.0578 129.2394 -112.743 8.1918 -0.4226 179.2912 179.8563 -0.4299 -56.3119 62.3382 -176.8175 123.405 -117.9449 2.8994 0.5455 178.8059 -179.5816 -1.3212 -0.5371 -178.7963 179.7492 1.49 -88.088 31.608 152.1732 90.0926 -150.2115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2491343 0.1899346 0.1309218</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">-1005.40501663</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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11</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   159 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 3.56D-14 1.00D-09 XBig12= 1.26D+02 3.18D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   156 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 3.56D-14 1.00D-09 XBig12= 1.36D+01 4.67D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 3.56D-14 1.00D-09 XBig12= 2.45D-01 5.85D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 3.56D-14 1.00D-09 XBig12= 2.49D-03 6.75D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 3.56D-14 1.00D-09 XBig12= 2.04D-05 3.47D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  5 Test12= 3.56D-14 1.00D-09 XBig12= 1.04D-07 2.01D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  6 Test12= 3.56D-14 1.00D-09 XBig12= 5.04D-10 1.65D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">24 vectors produced by pass  7 Test12= 3.56D-14 1.00D-09 XBig12= 2.23D-12 1.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.56D-14 1.00D-09 XBig12= 1.07D-14 9.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1097 with   159 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      288.98 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">86 87 88 89 90 91 92 93 94 95</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">-0.242491 -0.236948 -0.235182 -0.224737 -0.211134 0.133959 0.140272 0.141989 0.147155 0.153475</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.139186 1.151847 1.391790 1.263999 1.189912 1.421165 1.466043 1.458267 1.347409 1.500396</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.986331975966D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT121999.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-22T17:24:56.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-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">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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">29  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">37  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">41  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">45  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">49  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">C H C N N N B C H H H C C C C C C C C C C C C H H H H H C H H H C H H H C H H H C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.014639 0.135810 0.092490 -0.256711 -0.128460 -0.357315 0.129543 -0.226319 0.160023 0.146961 0.148792 -0.024154 0.015921 0.002530 -0.185877 -0.188098 0.084162 0.011919 0.011459 0.007076 -0.188167 -0.188166 0.085592 -0.220056 0.067857 0.067909 0.064487 0.065927 -0.389263 0.125559 0.134695 0.083041 -0.388395 0.118465 0.138079 0.085045 -0.417995 0.128198 0.117668 0.116074 -0.394121 0.129001 0.128943 0.082413 -0.397338 0.109283 0.147266 0.082362 -0.418092 0.126928 0.116132 0.115556</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="485">1.99615 0.67947 0.69922 0.72661 0.64434 0.42546 0.15714 0.25083 0.38609 0.00772 0.00900 0.00561 0.01002 0.01698 0.52507 0.32629 0.00721 0.00280 0.00282 1.99711 0.68502 0.67387 0.72721 0.60912 0.55182 0.08635 0.19753 0.33117 0.00660 0.00903 0.00564 0.01656 0.01048 1.99700 0.78017 0.80970 0.82282 0.88343 0.72914 0.29581 0.35788 0.51817 0.00715 0.01300 0.00890 0.01639 0.01715 1.99730 0.83723 0.85536 0.71179 0.75461 0.81491 0.40215 0.23992 0.44528 0.01116 0.01082 0.01190 0.01398 0.02207 1.99760 0.81712 0.84735 0.81467 0.69818 0.88775 0.40440 0.41464 0.42147 0.00872 0.00757 0.01156 0.01542 0.01087 1.99678 0.50812 0.52405 0.54520 0.54148 0.20929 0.16893 0.16227 0.16013 0.01390 0.00852 0.01079 0.01083 0.01016 1.99619 0.65973 0.75180 0.64622 0.71090 0.55312 0.35768 0.20402 0.30287 0.00597 0.00756 0.01383 0.01320 0.00324 0.52474 0.30423 0.00676 0.00163 0.00260 0.52904 0.31314 0.00256 0.00454 0.00375 0.52871 0.31163 0.00408 0.00158 0.00521 1.99713 0.67257 0.76433 0.58556 0.66662 0.59794 0.23127 0.28038 0.19559 0.00689 0.00906 0.00512 0.00452 0.00716 1.99662 0.67666 0.72610 0.60925 0.70027 0.48844 0.18784 0.33771 0.21945 0.00865 0.01128 0.00666 0.00778 0.00737 1.99666 0.67507 0.73421 0.62770 0.67521 0.49407 0.18846 0.31875 0.24569 0.00888 0.00939 0.00681 0.00852 0.00804 1.99657 0.67327 0.74124 0.63698 0.68745 0.49711 0.23212 0.38077 0.30544 0.00663 0.00956 0.00460 0.00682 0.00734 1.99657 0.67344 0.73209 0.63656 0.69563 0.49779 0.23947 0.39528 0.28625 0.00676 0.00991 0.00569 0.00510 0.00753 1.99657 0.67421 0.70972 0.64049 0.71170 0.45226 0.15599 0.31713 0.21618 0.00955 0.01050 0.00585 0.00802 0.00767 1.99715 0.67318 0.59322 0.65410 0.76753 0.58880 0.27117 0.21509 0.19525 0.00582 0.00723 0.00935 0.00519 0.00500 1.99663 0.67615 0.61989 0.68436 0.73182 0.49016 0.31042 0.25215 0.18539 0.01070 0.00807 0.01090 0.00565 0.00623 1.99664 0.67524 0.62991 0.66644 0.74015 0.49167 0.32244 0.24472 0.18419 0.01160 0.00824 0.00949 0.00567 0.00653 1.99657 0.67359 0.64200 0.67506 0.74843 0.49612 0.38842 0.31627 0.21661 0.00917 0.00795 0.00950 0.00362 0.00489 1.99657 0.67379 0.63599 0.69060 0.73774 0.49720 0.38186 0.30774 0.23159 0.00775 0.00813 0.00990 0.00405 0.00524 1.99657 0.67397 0.64796 0.70176 0.71380 0.45077 0.31158 0.22901 0.14740 0.01024 0.00784 0.01038 0.00733 0.00579 0.51646 0.69765 0.00118 0.00316 0.00161 0.53447 0.38557 0.00363 0.00447 0.00400 0.53454 0.38545 0.00258 0.00341 0.00611 0.53497 0.38842 0.00439 0.00396 0.00378 0.53467 0.38730 0.00382 0.00580 0.00249 1.99656 0.65311 0.71670 0.70512 0.69444 0.58998 0.33607 0.34916 0.31662 0.00547 0.00798 0.00587 0.00581 0.00637 0.52294 0.33994 0.00277 0.00552 0.00328 0.52242 0.33134 0.00587 0.00331 0.00236 0.53103 0.37469 0.00335 0.00246 0.00543 1.99664 0.65227 0.71410 0.70034 0.70352 0.59122 0.33543 0.33743 0.32617 0.00717 0.00363 0.00885 0.00325 0.00838 0.52340 0.34630 0.00652 0.00296 0.00235 0.52046 0.32962 0.00259 0.00451 0.00474 0.53056 0.37312 0.00408 0.00462 0.00258 1.99643 0.65018 0.70098 0.70707 0.70847 0.59954 0.31190 0.35716 0.35453 0.00902 0.00451 0.00339 0.00594 0.00886 0.52496 0.33557 0.00368 0.00474 0.00285 0.52635 0.34472 0.00217 0.00238 0.00671 0.52669 0.34599 0.00262 0.00562 0.00301 1.99663 0.65229 0.70742 0.69594 0.71559 0.58961 0.34795 0.32136 0.33613 0.00439 0.00711 0.00790 0.00498 0.00684 0.52086 0.33833 0.00355 0.00248 0.00579 0.52074 0.33835 0.00529 0.00369 0.00298 0.53093 0.37540 0.00266 0.00524 0.00336 1.99659 0.65197 0.70323 0.69528 0.71973 0.59264 0.35138 0.31803 0.33724 0.00336 0.00929 0.00645 0.00396 0.00820 0.52440 0.35453 0.00410 0.00424 0.00345 0.51866 0.32198 0.00421 0.00252 0.00536 0.53118 0.37519 0.00332 0.00296 0.00499 1.99643 0.65022 0.70777 0.70865 0.69960 0.59882 0.35906 0.35731 0.30843 0.00753 0.00512 0.00810 0.00295 0.00809 0.52504 0.33676 0.00489 0.00412 0.00226 0.52656 0.34606 0.00537 0.00323 0.00265 0.52663 0.34656 0.00253 0.00517 0.00355</matrix>
                  </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="25">1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 29 33 37 41 45 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C N N N B C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.121171 0.092490 -0.256711 -0.128460 -0.357315 -0.090513 0.229457 -0.024154 0.015921 0.002530 -0.117969 -0.120241 0.084162 0.011919 0.011459 0.007076 -0.122240 -0.123679 0.085592 -0.045967 -0.046806 -0.056054 -0.053763 -0.058428 -0.059476</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">293.132 -16.385 258.471 -32.751 -18.907 315.351</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.099 -8.008 266.344 -17.000 -0.840 291.408</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">-6.2226 -0.0005 -0.0001 0.0006 13.4040 16.5977 37.0167 43.7251 53.9392</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="4.45992306"
                        y3="2.07515224"
                        z3="0.47515516"/>
                  <atom elementType="C"
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                        y3="0.40674356"
                        z3="0.98722425"/>
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                        z3="0.02220273"/>
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                        x3="1.70787605"
                        y3="0.33417062"
                        z3="0.66293569"/>
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                        x3="3.90168291"
                        y3="-0.76002465"
                        z3="1.72389203"/>
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                        x3="2.31019388"
                        y3="3.45988265"
                        z3="-0.79097833"/>
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                        y3="-0.31047022"
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                        y3="-2.52006653"
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                        y3="-1.15916529"
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                        y3="-0.0608137"
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                        x3="4.68460591"
                        y3="-3.39398624"
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                        y3="-1.84046062"
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                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3482</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">QHBtriMePh-H-</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <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">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">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=6,ReadFC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        id="a1"
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                        y3="1.612637"
                        z3="0.476247">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="4.459923"
                        y3="2.075152"
                        z3="0.475155">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="3.045429"
                        y3="0.406744"
                        z3="0.987224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.405305"
                        y3="2.19699"
                        z3="-0.098888">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="1.329887"
                        y3="1.404826"
                        z3="0.022203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="1.707876"
                        y3="0.334171"
                        z3="0.662936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a7"
                        x3="3.901683"
                        y3="-0.760025"
                        z3="1.723892">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="2.310194"
                        y3="3.459883"
                        z3="-0.790978">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="1.28252"
                        y3="3.568337"
                        z3="-1.137467">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="2.556506"
                        y3="4.288309"
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                  </atom>
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                        id="a49"
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                  </atom>
                  <atom elementType="H"
                        id="a51"
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                        id="a52"
                        x3="3.005756"
                        y3="-1.277722"
                        z3="8.17813">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="C21H27BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.0557999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4844,1.6126,.4762;4.4599,2.0752,.4752;3.0454,.4067,.9872;2.4053,2.197,-.0989;1.3299,1.4048,.0222;1.7079,.3342,.6629;3.9017,-.76,1.7239;2.3102,3.4599,-.791;1.2825,3.5683,-1.1375;2.5565,4.2883,-.1212;2.9861,3.4804,-1.6501;5.4853,-.4647,1.3501;6.0486,-.9925,.1619;6.3275,.3745,2.1162;7.3742,-.733,-.1956;7.6534,.618,1.7376;8.2058,.0619,.5891;3.646,-1.0541,3.3257;4.2959,-2.1858,3.8858;2.8326,-.3105,4.2152;4.1584,-2.5201,5.2358;2.7135,-.6688,5.5631;3.3719,-1.7685,6.1025;3.5569,-1.7984,1.1701;8.2693,1.2695,2.3581;7.7681,-1.1592,-1.1186;2.0855,-.0608,6.2146;4.6846,-3.394,5.621;5.2266,-1.8405,-.7823;4.9468,-2.7947,-.3244;4.29,-1.3406,-1.0454;5.7818,-2.0503,-1.7033;5.8334,1.0658,3.3685;4.8535,1.5221,3.2064;5.7147,.3657,4.2008;6.5303,1.8523,3.6786;9.6471,.3015,.2112;10.2957,-.506,.5728;9.7725,.3542,-.8754;10.0218,1.2363,.6401;5.1759,-3.0827,3.0444;4.655,-3.3958,2.1342;6.0802,-2.5627,2.7137;5.4768,-3.975,3.6037;2.0509,.9105,3.7794;2.6947,1.673,3.3303;1.3071,.6578,3.0197;1.5371,1.3632,4.6344;3.2088,-2.1532,7.5527;2.3744,-2.8521,7.6918;4.1086,-2.6423,7.9399;3.0058,-1.2777,8.1781;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=QHBtriMePh-H-_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=QHBtriMePh-H-.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=6,18=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=2,14=-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=300,8=6,18=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=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">QHBtriMePh-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "QHBtriMePh-H-.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
               </module>
               <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 5 out of a maximum of 300</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"
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0784 1.3796 1.3531 1.3747 1.6219 1.3365 1.4445 1.3017 1.6523 1.6474 1.2235 1.0888 1.0919 1.092 1.4145 1.4117 1.396 1.5109 1.3989 1.5122 1.3908 1.0889 1.3885 1.089 1.5082 1.4181 1.4138 1.3961 1.5112 1.3986 1.5127 1.3891 1.089 1.3886 1.0888 1.5082 1.0937 1.0926 1.0943 1.0915 1.0933 1.0943 1.0957 1.0938 1.0935 1.0931 1.0935 1.0939 1.0928 1.0916 1.094 1.096 1.0938 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4651 122.1862 106.3466 105.4408 128.9673 125.4377 110.0963 129.0576 120.8247 107.4343 110.6747 106.1406 119.2876 104.5305 113.4281 108.508 104.1903 107.7012 110.5278 110.4432 109.3977 109.3455 109.3945 120.2395 123.5515 116.1208 121.4123 121.2097 117.3729 121.3207 121.7538 116.92 121.9318 119.1075 118.9596 122.0148 118.9972 118.9863 117.135 121.3356 121.528 116.9771 127.2318 115.7899 121.6915 121.3942 116.9132 121.2266 122.7081 116.0634 121.9311 119.0131 119.0557 122.4034 118.7834 118.8126 116.9417 121.4791 121.5528 111.3319 111.1747 110.764 106.3203 108.3892 108.7026 111.1888 111.7515 110.657 106.4826 108.2912 108.2977 111.1975 111.3534 111.2841 107.3396 107.429 108.0453 110.8242 111.4644 110.8728 106.2489 108.8779 108.3964 112.0535 111.3367 110.4164 106.2514 108.0666 108.5384 111.2386 111.33 111.3365 107.3619 107.3829 107.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-178.6139 -2.996 0.8505 176.4684 178.868 0.568 -0.6578 -178.9578 -0.7833 -176.6018 -17.4693 112.0918 -132.0762 157.3444 -73.0946 42.7374 0.1774 178.6402 178.6202 -61.9226 59.2751 0.4793 119.9365 -118.8657 0.3888 -87.4443 89.0052 139.6785 -43.872 24.4141 -159.1363 172.3648 -7.2151 -61.4483 118.9719 56.3536 -123.2263 179.1531 -0.0074 2.4483 -176.7123 -179.1032 0.0166 -2.5192 176.6005 -0.4893 179.9074 178.7022 -0.9011 -67.076 51.2699 172.2426 113.7307 -127.9233 -6.9507 0.6404 -179.8442 -178.5201 0.9953 -44.9541 73.881 -165.3438 134.2025 -106.9624 13.8128 -1.4728 178.1071 178.1311 -2.2889 1.3993 -178.1797 -178.1161 2.3048 -85.3747 34.2849 154.8989 94.1867 -146.1536 -25.5397 179.0552 -0.5387 -1.3163 179.0898 -179.0958 0.3957 1.32 -179.1885 0.422 -179.4746 -179.9668 0.1366 -50.3551 67.7588 -171.3868 130.0325 -111.8537 9.0007 -0.4406 179.2734 -179.9643 -0.2503 -55.3642 63.4787 -175.8833 124.1517 -117.0054 3.6327 0.5189 178.6788 -179.5846 -1.4248 -0.5109 -178.6693 179.7752 1.6168 -87.7424 31.9574 152.5268 90.3325 -149.9677</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.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">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">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">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">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</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">46</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">47</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">48</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">49</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">50</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">51</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">52</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">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2491343 0.1899346 0.1309218</array>
                  </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="3.466229"
                                 y3="1.620512"
                                 z3="0.479646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.435192"
                                 y3="2.093729"
                                 z3="0.487035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.036561"
                                 y3="0.41064"
                                 z3="0.984592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.387971"
                                 y3="2.194925"
                                 z3="-0.10208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.324721"
                                 y3="1.392767"
                                 z3="0.008464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.705812"
                                 y3="0.326289"
                                 z3="0.650148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a7"
                                 x3="3.896995"
                                 y3="-0.751311"
                                 z3="1.71939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.293504"
                                 y3="3.457509"
                                 z3="-0.797369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.268276"
                                 y3="3.566839"
                                 z3="-1.147307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.537624"
                                 y3="4.283454"
                                 z3="-0.126159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.971466"
                                 y3="3.473265"
                                 z3="-1.65322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.479558"
                                 y3="-0.455548"
                                 z3="1.347776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.04515"
                                 y3="-0.987711"
                                 z3="0.165529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.31922"
                                 y3="0.377895"
                                 z3="2.117913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.374373"
                                 y3="-0.738867"
                                 z3="-0.181118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.648523"
                                 y3="0.610757"
                                 z3="1.749545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.205241"
                                 y3="0.049293"
                                 z3="0.608104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.644878"
                                 y3="-1.050953"
                                 z3="3.319593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.297756"
                                 y3="-2.181648"
                                 z3="3.87301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.838241"
                                 y3="-0.308341"
                                 z3="4.212233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.168566"
                                 y3="-2.515646"
                                 z3="5.222401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.727991"
                                 y3="-0.667132"
                                 z3="5.559491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.388468"
                                 y3="-1.765773"
                                 z3="6.093444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.554122"
                                 y3="-1.78559"
                                 z3="1.162914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.263351"
                                 y3="1.258384"
                                 z3="2.37283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.771703"
                                 y3="-1.16867"
                                 z3="-1.099341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.105079"
                                 y3="-0.060037"
                                 z3="6.214424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.696308"
                                 y3="-3.388763"
                                 z3="5.603271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.226803"
                                 y3="-1.833549"
                                 z3="-0.781948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.950076"
                                 y3="-2.788055"
                                 z3="-0.325276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.290265"
                                 y3="-1.336583"
                                 z3="-1.046074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.785921"
                                 y3="-2.039251"
                                 z3="-1.699898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.822093"
                                 y3="1.074757"
                                 z3="3.364555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.843062"
                                 y3="1.528219"
                                 z3="3.199246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.704294"
                                 y3="0.377815"
                                 z3="4.198638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.517982"
                                 y3="1.861962"
                                 z3="3.670288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.651008"
                                 y3="0.27495"
                                 z3="0.242884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="10.286095"
                                 y3="-0.53388"
                                 z3="0.621128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.786149"
                                 y3="0.315444"
                                 z3="-0.841791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="10.025884"
                                 y3="1.210905"
                                 z3="0.666105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="5.174425"
                                 y3="-3.076505"
                                 z3="3.027727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.655035"
                                 y3="-3.37925"
                                 z3="2.114806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.082269"
                                 y3="-2.558864"
                                 z3="2.705915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.466407"
                                 y3="-3.972869"
                                 z3="3.582658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.057795"
                                 y3="0.914752"
                                 z3="3.784142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.698513"
                                 y3="1.668613"
                                 z3="3.319932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.29764"
                                 y3="0.661452"
                                 z3="3.042787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.563985"
                                 y3="1.3733"
                                 z3="4.64596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
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                           <bond atomRefs2="a8 a9" order="S"/>
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                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                        </bondArray>
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                           <scalar units="unit:dalton">305.0557999999998</scalar>
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                                 inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
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                  </module>
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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">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">34  H  1S</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">35  H  1S</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">37  C  1S</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 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.8820 -38.6430 9.0252</array>
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               <module cmlx:templateRef="l716.forces">
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                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899288 -0.000255193 -0.000059792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727146 0.000608437 -0.000934892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454383 -0.002150396 0.000966934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005173522 -0.000875369 0.001421342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930370 0.002084061 -0.000882156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063290 -0.000167333 -0.000181747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278625 0.001637686 -0.000765246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737801 0.000123160 0.000125652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311007 -0.000845010 -0.000217313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532267 -0.000409708 0.000586529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001950663 0.000757063 -0.000605693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323417 0.000255783 0.000657686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497554 -0.000825862 -0.000522153</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338810 0.000394773 -0.000073834</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000478217 0.000781502 0.000100009</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000706358 -0.000376793 0.000095817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074484 0.000155659 -0.000504545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408212 -0.000654227 -0.000401646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809495 0.000119066 -0.000247178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000815099 0.000363224 -0.000036087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337511 0.000016080 0.000744933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493266 -0.000589341 -0.000243593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142716 -0.000339469 -0.000404000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282129 0.000279862 0.000664378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465645 -0.000131481 0.000323158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411941 0.000769209 -0.000225420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143132 0.000564118 -0.000228260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158323 -0.000614807 0.000374527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374287 -0.000016398 0.001127439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479376 -0.000548058 -0.000563939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065804 -0.000205953 0.000826343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467801 0.000501334 -0.000574065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503881 0.000446687 -0.000462161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223822 -0.000464672 -0.000626478</array>
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                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.005173522</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000801023</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1005.62684787</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT263365S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-22T18:35:10.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">13  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">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</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">26  H  1S</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">27  H  1S</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">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</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">32  H  1S</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">33  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">4PY</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</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">37  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</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">42  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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               <property>
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                  </module>
               </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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">C H C N N N B C H H H C C C C C C C C C C C C H H H H H C H H H C H H H C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.526052 0.259632 -1.065976 0.417505 0.072991 -0.125722 0.081472 -0.324551 0.196773 0.179634 0.177917 0.254364 0.161357 0.061004 -0.481973 -0.479230 0.373442 -0.056953 0.062418 0.394772 -0.420552 -0.392283 0.186340 -0.352969 0.156914 0.161755 0.138709 0.165858 -0.527800 0.165956 0.197056 0.125645 -0.497214 0.128790 0.179572 0.155620 -0.518825 0.189339 0.150121 0.150381 -0.619933 0.211431 0.192623 0.140765 -0.512524 0.111598 0.222963 0.160884 -0.571017 0.182823 0.151495 0.153652</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">86 87 88 89 90 91 92 93 94 95</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">-0.252624 -0.247422 -0.246836 -0.235529 -0.221632 0.067867 0.074740 0.075040 0.081753 0.087891</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.137546 1.253857 1.301847 1.267413 1.196668 0.117430 0.122667 0.122492 0.122923 0.112281</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.001140537151D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                  <scalar dataType="xsd:string">QHBtriMePh-H-</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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                  </atom>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H27BN3/c1-13-8-15(3)20(16(4)9-13)22(19-12-25(7)24-23-19)21-17(5)10-14(2)11-18(21)6/h8-12,22H,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,49,29,33,41,45,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2,24.2/rA:52nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s15;s22;s21;s13;s29;s29;s29;s14;s33;s33;s33;s17;s37;s37;s37;s19;s41;s41;s41;s20;s45;s45;s45;s23;s49;s49;s49;/rC:3.4662,1.6205,.4796;4.4352,2.0937,.487;3.0366,.4106,.9846;2.388,2.1949,-.1021;1.3247,1.3928,.0085;1.7058,.3263,.6501;3.897,-.7513,1.7194;2.2935,3.4575,-.7974;1.2683,3.5668,-1.1473;2.5376,4.2835,-.1262;2.9715,3.4733,-1.6532;5.4796,-.4555,1.3478;6.0451,-.9877,.1655;6.3192,.3779,2.1179;7.3744,-.7389,-.1811;7.6485,.6108,1.7495;8.2052,.0493,.6081;3.6449,-1.051,3.3196;4.2978,-2.1816,3.873;2.8382,-.3083,4.2122;4.1686,-2.5156,5.2224;2.728,-.6671,5.5595;3.3885,-1.7658,6.0934;3.5541,-1.7856,1.1629;8.2634,1.2584,2.3728;7.7717,-1.1687,-1.0993;2.1051,-.06,6.2144;4.6963,-3.3888,5.6033;5.2268,-1.8335,-.7819;4.9501,-2.7881,-.3253;4.2903,-1.3366,-1.0461;5.7859,-2.0393,-1.6999;5.8221,1.0748,3.3646;4.8431,1.5282,3.1992;5.7043,.3778,4.1986;6.518,1.862,3.6703;9.651,.275,.2429;10.2861,-.5339,.6211;9.7861,.3154,-.8418;10.0259,1.2109,.6661;5.1744,-3.0765,3.0277;4.655,-3.3792,2.1148;6.0823,-2.5589,2.7059;5.4664,-3.9729,3.5827;2.0578,.9148,3.7841;2.6985,1.6686,3.3199;1.2976,.6615,3.0428;1.564,1.3733,4.646;3.2325,-2.1526,7.5428;2.402,-2.8546,7.6792;4.1356,-2.6374,7.9246;3.028,-1.279,8.1681;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">QHBtriMePh-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0784 1.3796 1.3531 1.3747 1.6219 1.3365 1.4445 1.3017 1.6523 1.6474 1.2235 1.0888 1.0919 1.092 1.4145 1.4117 1.396 1.5109 1.3989 1.5122 1.3908 1.0889 1.3885 1.089 1.5082 1.4181 1.4138 1.3961 1.5112 1.3986 1.5127 1.3891 1.089 1.3886 1.0888 1.5082 1.0937 1.0926 1.0943 1.0915 1.0933 1.0943 1.0957 1.0938 1.0935 1.0931 1.0935 1.0939 1.0928 1.0916 1.094 1.096 1.0938 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4651 122.1862 106.3466 105.4408 128.9673 125.4377 110.0963 129.0576 120.8247 107.4343 110.6747 106.1406 119.2876 104.5305 113.4281 108.508 104.1903 107.7012 110.5278 110.4432 109.3977 109.3455 109.3945 120.2395 123.5515 116.1208 121.4123 121.2097 117.3729 121.3207 121.7538 116.92 121.9318 119.1075 118.9596 122.0148 118.9972 118.9863 117.135 121.3356 121.528 116.9771 127.2318 115.7899 121.6915 121.3942 116.9132 121.2266 122.7081 116.0634 121.9311 119.0131 119.0557 122.4034 118.7834 118.8126 116.9417 121.4791 121.5528 111.3319 111.1747 110.764 106.3203 108.3892 108.7026 111.1888 111.7515 110.657 106.4826 108.2912 108.2977 111.1975 111.3534 111.2841 107.3396 107.429 108.0453 110.8242 111.4644 110.8728 106.2489 108.8779 108.3964 112.0535 111.3367 110.4164 106.2514 108.0666 108.5384 111.2386 111.33 111.3365 107.3619 107.3829 107.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-178.6139 -2.996 0.8505 176.4684 178.868 0.568 -0.6578 -178.9578 -0.7833 -176.6018 -17.4693 112.0918 -132.0762 157.3444 -73.0946 42.7374 0.1774 178.6402 178.6202 -61.9226 59.2751 0.4793 119.9365 -118.8657 0.3888 -87.4443 89.0052 139.6785 -43.872 24.4141 -159.1363 172.3648 -7.2151 -61.4483 118.9719 56.3536 -123.2263 179.1531 -0.0074 2.4483 -176.7123 -179.1032 0.0166 -2.5192 176.6005 -0.4893 179.9074 178.7022 -0.9011 -67.076 51.2699 172.2426 113.7307 -127.9233 -6.9507 0.6404 -179.8442 -178.5201 0.9953 -44.9541 73.881 -165.3438 134.2025 -106.9624 13.8128 -1.4728 178.1071 178.1311 -2.2889 1.3993 -178.1797 -178.1161 2.3048 -85.3747 34.2849 154.8989 94.1867 -146.1536 -25.5397 179.0552 -0.5387 -1.3163 179.0898 -179.0958 0.3957 1.32 -179.1885 0.422 -179.4746 -179.9668 0.1366 -50.3551 67.7588 -171.3868 130.0325 -111.8537 9.0007 -0.4406 179.2734 -179.9643 -0.2503 -55.3642 63.4787 -175.8833 124.1517 -117.0054 3.6327 0.5189 178.6788 -179.5846 -1.4248 -0.5109 -178.6693 179.7752 1.6168 -87.7424 31.9574 152.5268 90.3325 -149.9677 -29.3983</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 33 17 26 17 25 37 19 20 21 41 22 45 23 28 23 27 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.0784 1.3796 1.3531 1.3747 1.6219 1.3365 1.4445 1.3017 1.6523 1.6474 1.2235 1.0888 1.0919 1.092 1.4145 1.4117 1.396 1.5109 1.3989 1.5122 1.3908 1.0889 1.3885 1.089 1.5082 1.4181 1.4138 1.3961 1.5112 1.3986 1.5127 1.3891 1.089 1.3886 1.0888 1.5082 1.0937 1.0926 1.0943 1.0915 1.0933 1.0943 1.0957 1.0938 1.0935 1.0931 1.0935 1.0939 1.0928 1.0916 1.094 1.096 1.0938 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 30 30 31 14 14 14 34 34 35 17 17 17 38 38 39 19 19 19 42 42 43 20 20 20 46 46 47 23 23 23 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 33 33 17 26 26 17 25 25 16 37 37 19 20 20 21 41 41 22 45 45 23 28 28 23 27 27 22 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">131.4651 122.1862 106.3466 105.4408 128.9673 125.4377 110.0963 129.0576 120.8247 107.4343 110.6747 106.1406 119.2876 104.5305 113.4281 108.508 104.1903 107.7012 110.5278 110.4432 109.3977 109.3455 109.3945 120.2395 123.5515 116.1208 121.4123 121.2097 117.3729 121.3207 121.7538 116.92 121.9318 119.1075 118.9596 122.0148 118.9972 118.9863 117.135 121.3356 121.528 116.9771 127.2318 115.7899 121.6915 121.3942 116.9132 121.2266 122.7081 116.0634 121.9311 119.0131 119.0557 122.4034 118.7834 118.8126 116.9417 121.4791 121.5528 111.3319 111.1747 110.764 106.3203 108.3892 108.7026 111.1888 111.7515 110.657 106.4826 108.2912 108.2977 111.1975 111.3534 111.2841 107.3396 107.429 108.0453 110.8242 111.4644 110.8728 106.2489 108.8779 108.3964 112.0535 111.3367 110.4164 106.2514 108.0666 108.5384 111.2386 111.33 111.3365 107.3619 107.3829 107.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 12 15 15 15 12 12 33 33 12 12 12 16 16 16 13 13 26 26 14 14 25 25 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 41 41 18 18 18 21 21 21 18 18 45 45 18 18 18 22 22 22 19 19 28 28 20 20 27 27 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 29 29 16 16 16 16 33 33 33 33 33 33 17 17 17 17 17 17 17 17 37 37 37 37 37 37 19 19 19 19 20 20 20 20 21 21 21 21 41 41 41 41 41 41 22 22 22 22 45 45 45 45 45 45 23 23 23 23 23 23 23 23 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 33 16 33 17 26 17 26 30 31 32 30 31 32 17 25 17 25 34 35 36 34 35 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 21 41 21 41 22 45 22 45 23 28 23 28 42 43 44 42 43 44 23 27 23 27 46 47 48 46 47 48 22 49 22 49 21 49 21 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-178.6139 -2.996 0.8505 176.4684 178.868 0.568 -0.6578 -178.9578 -0.7833 -176.6018 -17.4693 112.0918 -132.0762 157.3444 -73.0946 42.7374 0.1774 178.6402 178.6202 -61.9226 59.2751 0.4793 119.9365 -118.8657 0.3888 -87.4443 89.0052 139.6785 -43.872 24.4141 -159.1363 172.3648 -7.2151 -61.4483 118.9719 56.3536 -123.2263 179.1531 -0.0074 2.4483 -176.7123 -179.1032 0.0166 -2.5192 176.6005 -0.4893 179.9074 178.7022 -0.9011 -67.076 51.2699 172.2426 113.7307 -127.9233 -6.9507 0.6404 -179.8442 -178.5201 0.9953 -44.9541 73.881 -165.3438 134.2025 -106.9624 13.8128 -1.4728 178.1071 178.1311 -2.2889 1.3993 -178.1797 -178.1161 2.3048 -85.3747 34.2849 154.8989 94.1867 -146.1536 -25.5397 179.0552 -0.5387 -1.3163 179.0898 -179.0958 0.3957 1.32 -179.1885 0.422 -179.4746 -179.9668 0.1366 -50.3551 67.7588 -171.3868 130.0325 -111.8537 9.0007 -0.4406 179.2734 -179.9643 -0.2503 -55.3642 63.4787 -175.8833 124.1517 -117.0054 3.6327 0.5189 178.6788 -179.5846 -1.4248 -0.5109 -178.6693 179.7752 1.6168 -87.7424 31.9574 152.5268 90.3325 -149.9677</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2482362 0.1911673 0.1312573</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">-1005.62684787</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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11</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   159 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 5.76D-14 1.00D-09 XBig12= 1.45D+02 2.16D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   156 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 5.76D-14 1.00D-09 XBig12= 1.82D+01 4.01D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 5.76D-14 1.00D-09 XBig12= 4.57D-01 5.90D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 5.76D-14 1.00D-09 XBig12= 4.55D-03 5.20D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 5.76D-14 1.00D-09 XBig12= 4.43D-05 5.49D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  5 Test12= 5.76D-14 1.00D-09 XBig12= 3.27D-07 3.77D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">155 vectors produced by pass  6 Test12= 5.76D-14 1.00D-09 XBig12= 2.35D-09 2.50D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">68 vectors produced by pass  7 Test12= 5.76D-14 1.00D-09 XBig12= 1.51D-11 2.58D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.76D-14 1.00D-09 XBig12= 9.41D-14 2.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 5.76D-14 1.00D-09 XBig12= 6.30D-16 1.89D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1165 with   159 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      334.12 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">86 87 88 89 90 91 92 93 94 95</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">-0.252624 -0.247423 -0.246836 -0.235529 -0.221632 0.067867 0.074740 0.075040 0.081753 0.087891</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.137546 1.253863 1.301840 1.267413 1.196668 0.117430 0.122667 0.122492 0.122923 0.112281</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.001140536460D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT907765.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-22T22:32:02.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</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">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">4PY</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">6D 0</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>
                           <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>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <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>
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                           <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">42  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">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</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>
                           <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">46  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">49  C  1S</scalar>
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                           <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">50  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">51  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">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">C H C N N N B C H H H C C C C C C C C C C C C H H H H H C H H H C H H H C H H H C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.526052 0.259632 -1.065976 0.417506 0.072992 -0.125722 0.081472 -0.324551 0.196773 0.179634 0.177917 0.254364 0.161357 0.061004 -0.481973 -0.479230 0.373442 -0.056953 0.062418 0.394772 -0.420552 -0.392283 0.186340 -0.352969 0.156914 0.161755 0.138709 0.165858 -0.527800 0.165956 0.197056 0.125645 -0.497214 0.128790 0.179572 0.155620 -0.518825 0.189339 0.150121 0.150381 -0.619933 0.211431 0.192623 0.140765 -0.512524 0.111598 0.222963 0.160884 -0.571017 0.182823 0.151495 0.153652</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="739">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739</array>
                     <array dataType="xsd:string"
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