<?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-IRENE4083</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_tribenzooxepine</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=maxstep=10</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20,nbo)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.25787"
                        y3="0.04125"
                        z3="0.78937"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.06883"
                        y3="0.87315"
                        z3="1.60539"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.01152"
                        y3="1.82921"
                        z3="1.19371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.21569"
                        y3="-0.01296"
                        z3="-0.61329"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.17309"
                        y3="2.38719"
                        z3="-0.09439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74412"
                        y3="0.92134"
                        z3="-1.53225"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.32769"
                        y3="2.18534"
                        z3="-1.22462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97397"
                        y3="0.74636"
                        z3="3.00434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.10289"
                        y3="-0.16689"
                        z3="3.59795"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0464"
                        y3="-0.24058"
                        z3="4.66391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68989"
                        y3="-0.98014"
                        z3="2.80023"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.36015"
                        y3="-1.68342"
                        z3="3.24862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.60883"
                        y3="-0.87728"
                        z3="1.41169"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.22019"
                        y3="-1.51182"
                        z3="0.80466"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.58495"
                        y3="1.3657"
                        z3="3.62725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.44452"
                        y3="-1.15087"
                        z3="-1.11442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.52201"
                        y3="-1.40454"
                        z3="-2.4845"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.02489"
                        y3="-2.2790"
                        z3="-2.84134"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.05894"
                        y3="-0.51883"
                        z3="-3.38276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02491"
                        y3="-0.7187"
                        z3="-4.43338"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.68355"
                        y3="0.63452"
                        z3="-2.90844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89257"
                        y3="-1.83962"
                        z3="-0.42902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.87295"
                        y3="2.25221"
                        z3="2.22369"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.91549"
                        y3="3.14746"
                        z3="1.98061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.56048"
                        y3="3.45049"
                        z3="2.77877"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.11424"
                        y3="3.64112"
                        z3="0.69777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9261"
                        y3="4.30896"
                        z3="0.49829"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.24771"
                        y3="3.26485"
                        z3="-0.32833"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72829"
                        y3="1.87468"
                        z3="3.21436"/>
                  <atom elementType="B"
                        id="a30"
                        x3="1.35838"
                        y3="1.68835"
                        z3="-3.98387"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.45722"
                        y3="3.80191"
                        z3="-1.68058"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.18453"
                        y3="5.24639"
                        z3="-1.68181"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02455"
                        y3="5.76828"
                        z3="-1.27327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.01332"
                        y3="5.57619"
                        z3="-2.68521"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.31724"
                        y3="5.44614"
                        z3="-1.08783"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.84869"
                        y3="3.56559"
                        z3="-2.09152"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.94106"
                        y3="3.72395"
                        z3="-3.1457"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.49403"
                        y3="4.24221"
                        z3="-1.57131"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.12382"
                        y3="2.55859"
                        z3="-1.85667"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.5080"
                        y3="3.00897"
                        z3="-4.48917"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.18817"
                        y3="3.76726"
                        z3="-4.81667"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.13372"
                        y3="2.73146"
                        z3="-5.29916"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.08191"
                        y3="3.38459"
                        z3="-3.67934"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.88359"
                        y3="1.42156"
                        z3="-4.55401"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.8332"
                        y3="0.8300"
                        z3="-5.44419"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.35095"
                        y3="2.35853"
                        z3="-4.7744"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.45569"
                        y3="0.90315"
                        z3="-3.81317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
               </bondArray>
               <formula concise="C22H22BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H22BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;/rC:.2579,.0413,.7894;1.0688,.8731,1.6054;2.0115,1.8292,1.1937;.2157,-.013,-.6133;2.1731,2.3872,-.0944;.7441,.9213,-1.5322;1.3277,2.1853,-1.2246;.974,.7464,3.0043;.1029,-.1669,3.5979;.0464,-.2406,4.6639;-.6899,-.9801,2.8002;-1.3601,-1.6834,3.2486;-.6088,-.8773,1.4117;-1.2202,-1.5118,.8047;1.585,1.3657,3.6273;-.4445,-1.1509,-1.1144;-.522,-1.4045,-2.4845;-1.0249,-2.279,-2.8413;.0589,-.5188,-3.3828;.0249,-.7187,-4.4334;.6835,.6345,-2.9084;-.8926,-1.8396,-.429;2.8729,2.2522,2.2237;3.9155,3.1475,1.9806;4.5605,3.4505,2.7788;4.1142,3.6411,.6978;4.9261,4.309,.4983;3.2477,3.2649,-.3283;2.7283,1.8747,3.2144;1.3584,1.6884,-3.9839;3.4572,3.8019,-1.6806;3.1845,5.2464,-1.6818;4.0245,5.7683,-1.2733;3.0133,5.5762,-2.6852;2.3172,5.4461,-1.0878;4.8487,3.5656,-2.0915;4.9411,3.7239,-3.1457;5.494,4.2422,-1.5713;5.1238,2.5586,-1.8567;.508,3.009,-4.4892;1.1882,3.7673,-4.8167;-.1337,2.7315,-5.2992;-.0819,3.3846,-3.6793;2.8836,1.4216,-4.554;2.8332,.83,-5.4442;3.351,2.3585,-4.7744;3.4557,.9032,-3.8132;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=me_tribenzooxepine.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=me_tribenzooxepine.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm</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=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=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=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">me_tribenzooxepine</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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 32 36 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4197 1.4043 1.4079 1.4043 1.4079 1.413 1.4078 1.413 1.4078 1.4258 1.4071 1.4258 1.4071 1.3947 1.07 1.07 1.3879 1.07 1.3947 1.07 1.3955 1.07 1.07 1.3888 1.07 1.3948 1.65 1.3955 1.07 1.07 1.3888 1.07 1.3948 1.47 1.65 1.65 1.47 1.47 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="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 40 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 44 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">127.869 118.6768 113.4421 127.869 118.6768 113.4421 127.7931 113.6303 118.5765 127.7931 113.6303 118.5765 126.7929 119.0254 114.1642 126.7929 119.0254 114.1642 122.6309 121.599 119.2005 119.2005 120.1383 119.7235 120.1383 120.1383 119.7235 120.1383 121.599 119.2005 119.2005 121.497 119.2521 119.2501 120.1374 119.7245 120.1379 120.174 119.6521 120.1736 121.3625 119.3196 119.3171 121.497 119.2521 119.2501 120.1374 119.7245 120.1379 120.174 119.6521 120.1736 121.3625 119.3196 119.3171 120.0 120.0 120.0 109.4712 109.4712 109.4713 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="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 28 28 28 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">0.0 -178.6505 178.6505 0.0 -14.6866 165.461 166.6039 -13.2486 0.3098 -179.6927 179.1487 -0.8538 14.6866 -165.461 -166.6039 13.2486 -0.3098 179.6927 -179.1487 0.8538 6.2629 -175.3585 -173.5832 4.7955 176.6829 -2.9846 -3.4499 176.8826 -6.2629 175.3585 173.5832 -4.7955 -176.6829 2.9846 3.4499 -176.8826 -39.1307 142.4232 -3.042 177.2867 175.535 -4.1363 39.1307 -142.4232 3.042 -177.2867 -175.535 4.1363 -179.7167 0.313 0.2808 -179.6896 179.9704 0.0 0.0 -179.9704 -0.313 179.6896 179.7167 -0.2808 179.6797 -0.175 0.0122 -179.8425 178.483 -1.703 -1.3716 178.4424 0.2543 -179.417 -179.9317 0.397 -83.438 96.562 96.24 -83.76 -179.6797 0.175 -0.0122 179.8425 -178.483 1.703 1.3716 -178.4424 -0.2543 179.417 179.9317 -0.397 112.0167 -127.9833 -67.6614 52.3386 155.919 -84.0809 35.9191 -24.081 95.9191 -144.0809 90.2255 -149.7745 -29.7745 -89.7745 30.2255 150.2255 78.8266 -161.1734 -41.1734 -41.1734 78.8266 -161.1734 165.7548 -74.2452 45.7548 -74.2453 45.7548 165.7547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 282</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00185 0.00415 0.00682 0.00769 0.00835 0.01114 0.01231 0.01529 0.01712 0.01826 0.01923 0.01941 0.01956 0.02018 0.02029 0.02067 0.02070 0.02070 0.02088 0.02145 0.02160 0.02167 0.02179 0.02184 0.02188 0.02198 0.02213 0.02215 0.02232 0.02262 0.02368 0.02764 0.04518 0.05252 0.05740 0.06031 0.06447 0.06953 0.07111 0.07338 0.07488 0.07618 0.07670 0.11321 0.14250 0.15164 0.15428 0.15833 0.15900 0.15988 0.15992 0.15997 0.15998 0.15999 0.15999 0.16002 0.16003 0.16007 0.16011 0.16030 0.16052 0.16090 0.16156 0.16331 0.16408 0.16670 0.18476 0.19939 0.20148 0.20485 0.20633 0.21487 0.21723 0.22000 0.22127 0.22361 0.22903 0.23186 0.23400 0.23760 0.24118 0.24418 0.24780 0.25207 0.25782 0.27067 0.29477 0.32935 0.34293 0.35617 0.35915 0.36636 0.37068 0.37143 0.37163 0.37219 0.37223 0.37229 0.37230 0.37230 0.37230 0.37230 0.37230 0.37232 0.37234 0.37239 0.37248 0.37257 0.37339 0.37354 0.37480 0.37519 0.37888 0.38422 0.39837 0.40375 0.40651 0.41066 0.41813 0.42270 0.43313 0.43478 0.44119 0.44931 0.45582 0.45653 0.45738 0.45782 0.46039 0.46593 0.46812 0.47031 0.47281 0.58672 1.25700</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.05631993e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="251">2.66117 2.80219 2.64188 2.80384 2.64185 2.63021 2.64246 2.63707 2.63843 2.60664 2.64677 2.62905 2.63092 2.61963 2.04939 2.04855 2.62695 2.04860 2.61961 2.04941 2.62169 2.04940 2.04890 2.62650 2.05135 2.64662 2.99402 2.61617 2.04836 2.04844 2.63044 2.04554 2.63361 2.68603 2.97124 2.97910 2.76941 2.74814 2.07944 2.06127 2.05711 2.06213 2.08080 2.06168 2.06603 2.08036 2.06396 2.07905 2.06492 2.06663 2.12885 2.07495 2.07882 2.13357 2.07656 2.07291 2.09853 2.12230 2.06235 2.11040 2.11938 2.05335 2.07539 2.13918 2.06827 2.05131 2.15979 2.07138 1.90346 2.11918 2.07667 2.08716 2.09364 2.08772 2.10175 2.10143 2.08820 2.09350 2.11976 2.07622 2.08708 2.10331 2.08441 2.09498 2.09165 2.09552 2.09574 2.07668 2.12168 2.08482 2.03211 2.15790 2.09223 2.09908 2.08613 2.09755 2.09187 2.10657 2.08474 2.08266 2.10331 2.09720 2.05551 2.06432 2.16335 2.06802 2.05484 2.11396 1.94971 2.00925 1.93374 1.94013 1.90508 1.92143 1.89705 1.90717 1.89219 1.89188 1.97256 1.92237 1.88283 1.88888 1.90317 1.99379 1.84304 1.98236 1.86205 1.91577 1.85591 1.87198 1.98761 1.97495 1.85904 1.85225 1.90886 0.02130 -3.10190 3.12646 0.00326 -0.75408 2.37580 2.42402 -0.72929 -0.00237 3.12144 3.10385 -0.05553 0.75201 -2.38504 -2.40793 0.73820 -0.00162 -3.12338 -3.12547 0.03596 -0.04661 3.12360 3.09060 -0.02237 3.13790 0.02748 0.00076 -3.10967 -0.00449 3.09632 -3.13480 -0.03399 -3.11324 -0.00504 0.01701 3.12521 -1.30962 1.80452 0.02407 -3.11570 -3.08902 0.05440 1.34263 -1.76031 0.01977 3.11448 3.12014 -0.06833 -3.12948 -0.00100 -0.00784 3.12063 -3.12804 0.00195 0.00037 3.13036 -0.00025 -3.12395 3.12979 0.00609 3.12898 0.01242 0.02098 -3.09558 3.11592 -0.02742 -0.00058 3.13926 0.01156 -3.08503 -3.13179 0.05481 -1.10145 2.35864 1.99174 -0.83137 -3.12405 0.01839 -0.01384 3.12860 3.13027 -0.01658 -0.01048 3.12586 -0.00426 3.13539 3.13203 -0.01150 1.23480 -2.82311 -1.90484 0.32044 2.91996 -1.32271 0.70423 -0.55133 1.48918 -2.76706 1.26905 -2.96188 -0.76761 -1.54525 0.50701 2.70128 1.12852 -3.06229 -0.98730 -1.13677 0.95561 3.03059 2.99060 -1.20645 0.92704 -1.05928 1.02685 -3.12284</array>
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 40 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 44 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">121.9741 118.886 119.1075 122.2444 118.9782 118.7693 120.2366 121.5987 118.1642 120.9168 121.4315 117.6485 118.9112 122.5658 118.5033 117.5316 123.7468 118.6815 109.06 121.4201 118.9845 119.5857 119.9567 119.6173 120.4217 120.4031 119.6448 119.9488 121.4533 118.9584 119.5806 120.5111 119.428 120.0333 119.8429 120.0644 120.0771 118.9851 121.5633 119.4515 116.4311 123.6386 119.8762 120.2684 119.5266 120.1808 119.8553 120.6978 119.4468 119.3274 120.511 120.1609 117.7722 118.2767 123.9511 118.489 117.7334 121.121 111.7101 115.1215 110.7951 111.1611 109.1529 110.0899 108.6928 109.273 108.4145 108.3966 113.0196 110.1435 107.8781 108.2249 109.0437 114.236 105.5987 113.5809 106.6877 109.7657 106.3358 107.2567 113.8816 113.1564 106.5151 106.1263 109.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 28 28 28 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">1.2204 -177.726 179.133 0.1867 -43.2059 136.1231 138.8859 -41.7851 -0.1358 178.8452 177.8376 -3.1814 43.0871 -136.6529 -137.9645 42.2956 -0.0931 -178.9564 -179.0764 2.0603 -2.6704 178.9693 177.0783 -1.282 179.7884 1.5744 0.0433 -178.1707 -0.2574 177.4061 -179.611 -1.9476 -178.3756 -0.2887 0.9745 179.0614 -75.0359 103.3916 1.3791 -178.5162 -176.9876 3.1171 76.927 -100.8585 1.1325 178.4467 178.7707 -3.915 -179.306 -0.0575 -0.4494 178.7991 -179.2237 0.1115 0.0212 179.3565 -0.0144 -178.9891 179.3239 0.3492 179.2773 0.7118 1.2019 -177.3635 178.5289 -1.5713 -0.0332 179.8666 0.6622 -176.7591 -179.4385 3.1402 -63.1083 135.1399 114.118 -47.6338 -178.9952 1.0535 -0.7929 179.2557 179.3514 -0.9498 -0.6002 179.0986 -0.2442 179.6447 179.4522 -0.659 70.7491 -161.752 -109.1392 18.3596 167.3015 -75.7857 40.3494 -31.5888 85.324 -158.541 72.7112 -169.7032 -43.9807 -88.5361 29.0495 154.7721 64.6597 -175.456 -56.5684 -65.1321 54.7522 173.6398 171.3489 -69.1245 53.1156 -60.6922 58.8344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</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">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">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</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">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">45</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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.257867"
                                 y3="0.041253"
                                 z3="0.789374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.068834"
                                 y3="0.873147"
                                 z3="1.605385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.011522"
                                 y3="1.829208"
                                 z3="1.193706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.215693"
                                 y3="-0.012962"
                                 z3="-0.613294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.173087"
                                 y3="2.387187"
                                 z3="-0.094392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.744118"
                                 y3="0.921344"
                                 z3="-1.53225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.327688"
                                 y3="2.185337"
                                 z3="-1.224625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.973971"
                                 y3="0.746363"
                                 z3="3.004336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.102894"
                                 y3="-0.166893"
                                 z3="3.597951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.046398"
                                 y3="-0.240583"
                                 z3="4.663914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.689894"
                                 y3="-0.980138"
                                 z3="2.800232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.360146"
                                 y3="-1.683423"
                                 z3="3.248621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.608826"
                                 y3="-0.877278"
                                 z3="1.411694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.220186"
                                 y3="-1.511823"
                                 z3="0.80466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.584953"
                                 y3="1.365703"
                                 z3="3.627248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.444525"
                                 y3="-1.150868"
                                 z3="-1.114423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.522008"
                                 y3="-1.404545"
                                 z3="-2.484496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.024885"
                                 y3="-2.279002"
                                 z3="-2.841342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.058941"
                                 y3="-0.518829"
                                 z3="-3.382763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.024912"
                                 y3="-0.718699"
                                 z3="-4.433379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.683555"
                                 y3="0.634523"
                                 z3="-2.908441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.892571"
                                 y3="-1.839622"
                                 z3="-0.429023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.872948"
                                 y3="2.252213"
                                 z3="2.223686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.915491"
                                 y3="3.147463"
                                 z3="1.980605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.56048"
                                 y3="3.450493"
                                 z3="2.778766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.114245"
                                 y3="3.641122"
                                 z3="0.697766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.926096"
                                 y3="4.30896"
                                 z3="0.498292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.247711"
                                 y3="3.264848"
                                 z3="-0.328335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.728294"
                                 y3="1.874679"
                                 z3="3.214364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="1.358381"
                                 y3="1.688351"
                                 z3="-3.983874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.457223"
                                 y3="3.801907"
                                 z3="-1.680581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.184532"
                                 y3="5.246393"
                                 z3="-1.681806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.024548"
                                 y3="5.768284"
                                 z3="-1.27327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.013319"
                                 y3="5.576186"
                                 z3="-2.685212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.317241"
                                 y3="5.446136"
                                 z3="-1.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.848691"
                                 y3="3.565585"
                                 z3="-2.091519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.941055"
                                 y3="3.723946"
                                 z3="-3.145697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.494033"
                                 y3="4.242207"
                                 z3="-1.571312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.12382"
                                 y3="2.558585"
                                 z3="-1.856667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.507999"
                                 y3="3.008968"
                                 z3="-4.489166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.188167"
                                 y3="3.767262"
                                 z3="-4.816673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.133718"
                                 y3="2.731455"
                                 z3="-5.299158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.081913"
                                 y3="3.384586"
                                 z3="-3.679342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.883591"
                                 y3="1.421562"
                                 z3="-4.554015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.833204"
                                 y3="0.830001"
                                 z3="-5.444193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.350948"
                                 y3="2.358527"
                                 z3="-4.774405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.455693"
                                 y3="0.903148"
                                 z3="-3.813174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                        </bondArray>
                        <formula concise="C22H22BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.05249999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H22BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14H,1-4H3">
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                  </module>
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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">5PY</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.3591 -139.4420 -133.2278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.2434 1.8181 2.0718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3494 -2.4324 3.7818 16.2434 1.8181 2.0718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-637.3423 -621.8399 277.2395 -186.0141 -160.6896 97.6696 -212.1575 -217.5329 83.0700 2.2844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4637.6194 -4982.0196 -5357.1133 -1905.9785 564.9244 -1951.2001 699.5256 613.2354 817.3675 -1400.7746 -1733.6740 -1810.9295 250.3777 149.8232 -627.6810</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.06902"
                                 y3="0.19094"
                                 z3="0.915828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.912202"
                                 y3="0.957123"
                                 z3="1.743545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.148054"
                                 y3="1.601593"
                                 z3="1.234848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.376364"
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4.090075 2.458499 3.176634 1.392225 2.394375 5.799420 6.541569 7.610512 6.148800 7.000123 4.872581 4.900251 6.455085 2.818199 2.435384 3.413661 1.400531 2.152880 0.000000 2.721288 3.946321 4.692810 2.147887 4.960740 3.375507 4.526170 4.874851 4.910256 5.902895 4.006877 4.520000 2.785861 2.387935 5.854786 1.084496 2.146373 2.469749 3.388648 4.274576 3.902379 0.000000 3.702398 2.516138 1.398329 4.186784 2.393706 4.175720 3.652712 3.018076 4.364078 5.027742 5.131370 6.190158 4.855745 5.784965 2.762378 5.222676 6.041690 6.940393 5.997736 6.879165 5.154741 5.622911 0.000000 4.868247 3.782350 2.413189 5.066275 2.753275 4.738297 4.131748 4.360276 5.725844 6.359748 6.485592 7.553223 6.118676 6.991578 3.997689 6.057794 6.640198 7.534081 6.356341 7.093747 5.443770 6.590424 1.384416 0.000000 5.786905 4.655311 3.394666 6.038830 3.837163 5.779405 5.215331 5.047692 6.379328 6.901493 7.236657 8.277874 6.975713 7.873702 4.539352 6.950070 7.521320 8.356865 7.275080 7.967633 6.434783 7.410548 2.141439 1.083989 0.000000 5.166762 4.283503 2.799968 5.050207 2.392282 4.352533 3.648271 5.113018 6.477045 7.209597 7.084637 8.168600 6.520193 7.288508 4.887765 6.066734 6.422241 7.360047 5.857206 6.478301 4.807605 6.791142 2.412834 1.391972 2.143874 0.000000 6.227266 5.365872 3.882261 6.017204 3.382313 5.218718 4.534183 6.166918 7.539036 8.241964 8.166758 9.250684 7.590565 8.336146 5.875095 6.967509 7.184559 8.084206 6.498929 6.987594 5.471743 7.727309 3.386089 2.141329 2.455082 1.082452 0.000000 4.432059 3.798843 2.448994 4.130603 1.400609 3.202221 2.389203 4.844205 6.122450 6.964922 6.528721 7.596671 5.803704 6.468870 4.857871 5.224326 5.525268 6.531601 4.845413 5.500240 3.644271 6.066990 2.806378 2.418603 3.395416 1.393647 2.151707 0.000000 3.954715 2.729010 2.150402 4.679216 3.378471 4.940062 4.531033 2.800657 4.027212 4.541807 4.930798 5.925787 4.890334 5.869723 2.400007 5.604358 6.550689 7.373090 6.701480 7.615598 5.988481 5.808913 1.083944 2.144846 2.469005 3.394532 4.277595 3.890179 0.000000 5.126001 5.497671 4.871954 3.926704 3.641862 2.625322 2.940528 6.842795 7.713461 8.745948 7.455912 8.336759 6.251222 6.337285 7.347344 4.401506 3.879304 4.733320 2.585023 2.757706 1.584366 5.485833 5.817319 5.780821 6.740318 4.802834 5.215693 3.586316 6.790541 0.000000 5.300818 4.911878 3.721394 4.725203 2.422449 3.494106 2.733323 6.022809 7.222603 8.098041 7.488467 8.519306 6.637430 7.157757 6.109959 5.724393 5.746766 6.735557 4.771426 5.222057 3.493252 6.696013 4.226199 3.745996 4.624404 2.484999 2.742157 1.421388 5.309972 2.825993 0.000000 5.732186 5.311331 4.299102 5.335729 3.028038 4.093558 3.014690 6.260196 7.387434 8.188224 7.690449 8.673129 6.948660 7.478463 6.299091 6.470723 6.591397 7.623145 5.620983 6.100717 4.245350 7.434243 4.935283 4.583676 5.463701 3.426376 3.670015 2.389385 5.986070 3.452846 1.465511 0.000000 6.306598 5.664987 4.568234 6.107218 3.490434 4.965538 3.770661 6.435679 7.621292 8.319863 8.102214 9.096817 7.513783 8.150328 6.289944 7.312297 7.534613 8.577517 6.624280 7.131865 5.249867 8.224267 4.969158 4.471383 5.222480 3.368022 3.459713 2.709621 5.974264 4.520583 2.126706 1.100391 0.000000 6.522071 6.251805 5.301701 5.965957 3.973344 4.635072 3.730513 7.248514 8.319558 9.142889 8.520586 9.468398 7.699858 8.123345 7.343582 6.993156 6.935316 7.920335 5.825652 6.143387 4.509419 8.009028 5.979934 5.584127 6.435346 4.347630 4.440961 3.322209 7.041343 3.388588 2.094384 1.090776 1.780455 0.000000 5.029204 4.691390 3.928035 4.747951 2.721321 3.589826 2.378545 5.597721 6.616443 7.416941 6.855470 7.795712 6.144119 6.658199 5.732760 5.959107 6.220527 7.281750 5.378407 5.985250 3.980212 6.881096 4.801797 4.758544 5.730496 3.822594 4.316826 2.625968 5.795967 3.466930 2.104443 1.088574 1.785108 1.767753 0.000000 6.593031 6.168908 4.860256 5.927256 3.693555 4.710076 4.140467 7.263473 8.517760 9.375038 8.825432 9.871285 7.960447 8.465879 7.260654 6.772612 6.605457 7.497261 5.525000 5.749853 4.425249 7.750861 5.060990 4.231391 4.867965 2.849010 2.536689 2.426991 6.117082 3.496470 1.454252 2.403300 2.718053 2.601388 3.347474 0.000000 7.222668 6.944065 5.729843 6.423799 4.461081 5.110932 4.624727 8.086448 9.284786 10.171081 9.491728 10.507434 8.551271 8.959679 8.152101 7.190728 6.862105 7.711897 5.646304 5.709252 4.595163 8.221958 6.068329 5.306290 5.959076 3.925942 3.610670 3.336644 7.136738 3.350881 2.075400 2.633972 3.085224 2.358181 3.594442 1.091233 0.000000 7.214641 6.602842 5.216784 6.721671 4.184503 5.562181 4.816452 7.555139 8.865171 9.639783 9.323514 10.384892 8.582030 9.180852 7.395340 7.656109 7.594602 8.505225 6.570506 6.836046 5.434963 8.594804 5.202622 4.192633 4.662767 2.840050 2.225046 2.818735 6.217732 4.554786 2.140013 2.692888 2.544143 2.959854 3.717771 1.101113 1.772283 0.000000 6.610024 6.232629 4.903780 5.856687 3.878802 4.749575 4.443292 7.378324 8.635565 9.519957 8.908268 9.959615 7.996861 8.476853 7.407467 6.541426 6.288785 7.096663 5.258193 5.415943 4.357599 7.482848 4.970749 4.084253 4.626900 2.816071 2.448273 2.654132 5.972912 3.613005 2.097110 3.354982 3.712257 3.606983 4.179942 1.090995 1.767974 1.785125 0.000000 5.704588 6.072174 5.570102 4.689026 4.273005 3.383603 3.302209 7.301058 8.089798 9.071154 7.819996 8.637391 6.693332 6.747671 7.791283 5.317110 4.927001 5.786153 3.734823 3.902177 2.712720 6.374381 6.635868 6.644660 7.645829 5.605735 6.001376 4.277012 7.628662 1.572310 3.294957 3.221581 4.301386 2.838797 3.053480 4.068082 3.693611 4.979029 4.543868 0.000000 6.632183 6.851924 6.193310 5.678064 4.828870 4.325583 4.044686 8.042402 8.911092 9.858819 8.744167 9.587624 7.671421 7.785460 8.426610 6.351484 5.931130 6.768459 4.674467 4.717204 3.654087 7.418466 7.139955 6.965002 7.908724 5.789511 6.008500 4.549515 8.179428 2.253608 3.324272 3.049209 4.032899 2.329189 3.154101 3.803465 3.192957 4.613475 4.419994 1.093298 0.000000 6.128223 6.702253 6.372735 5.014774 5.153231 3.860160 4.053670 7.936607 8.592122 9.590550 8.156819 8.884343 6.966423 6.849506 8.527540 5.418862 4.869216 5.597511 3.714115 3.713754 3.037101 6.439729 7.507945 7.606673 8.618750 6.620590 7.039452 5.288173 8.458663 2.148252 4.365946 4.307643 5.378036 3.865255 4.060795 5.078747 4.625386 6.022245 5.464665 1.100881 1.760249 0.000000 5.147953 5.469796 5.100631 4.351394 3.869131 3.116817 2.751885 6.598328 7.333288 8.272725 7.097991 7.896895 6.067576 6.183092 7.086679 5.179254 5.064480 6.007312 4.072561 4.482374 2.908865 6.183453 6.260807 6.415242 7.457311 5.485907 6.007772 4.103737 7.217292 2.244778 3.320073 2.941678 3.970432 2.763169 2.427657 4.380921 4.188422 5.175103 4.970239 1.092200 1.787688 1.755341 0.000000 6.335540 6.623877 5.803356 5.076218 4.616146 3.889307 4.266885 7.990060 8.946394 9.980729 8.737600 9.644161 7.517901 7.602338 8.417946 5.327429 4.549075 5.197411 3.198764 2.912512 2.705577 6.375755 6.487434 6.179986 6.991142 5.102210 5.241811 4.176580 7.464680 1.576474 3.304384 4.209557 5.156279 4.001691 4.571614 3.302193 2.968058 4.386907 3.101157 2.742198 2.926671 3.148263 3.648712 0.000000 6.798499 7.270835 6.595231 5.422895 5.478517 4.374186 4.993962 8.660597 9.516018 10.576583 9.164741 10.006182 7.872950 7.812114 9.180075 5.412294 4.401683 4.857247 3.064711 2.426620 3.027391 6.420104 7.334498 7.115185 7.921333 6.113094 6.279449 5.186141 8.262705 2.173640 4.378597 5.222067 6.204804 4.945397 5.490788 4.387073 3.985099 5.462024 4.117195 3.196449 3.463047 3.228745 4.177767 1.100184 0.000000 7.182732 7.354153 6.424477 6.002668 5.152670 4.731215 4.862095 8.680060 9.695827 10.702009 9.567761 10.493831 8.393940 8.524751 9.021318 6.362408 5.624296 6.276744 4.261474 3.942517 3.649453 7.422567 7.035989 6.568650 7.329691 5.351210 5.307359 4.488730 8.060494 2.252573 3.363373 4.081673 4.942824 3.649666 4.628694 3.028197 2.370456 4.019922 2.997622 2.911368 2.671926 3.382683 3.873928 1.092709 1.757242 0.000000 6.224127 6.405682 5.479023 5.011705 4.428403 3.954917 4.377262 7.763045 8.782322 9.804863 8.652638 9.596468 7.468647 7.629281 8.136789 5.222116 4.497803 5.114538 3.294460 3.089929 2.911516 6.213291 5.974587 5.576643 6.296638 4.577067 4.669243 3.886470 6.909524 2.244373 3.279786 4.473699 5.308660 4.471820 4.911785 3.111288 3.060041 4.157875 2.567842 3.635828 3.858629 4.138505 4.402672 1.093616 1.753505 1.784005 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3440255 0.2144305 0.1561151</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">6 6 6 6 6 6 8 6 6 1 6 1 6 1 1 6 6 1 6 1 6 1 6 6 1 6 1 6 1 5 7 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">-0.003436982 0.003757711 0.060732417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044332749 -0.037658666 0.019859988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033959896 0.035257607 -0.018533398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149651 0.003765875 -0.050440432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754582 -0.004339250 -0.016331861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005428715 -0.003808493 -0.002656578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821816 -0.023554162 0.026886289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036256197 -0.029949181 0.002464360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008123821 0.007469101 -0.012602026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176945 0.000121296 0.010266197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006247986 0.005534897 -0.014724860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882911 -0.006764472 0.003565780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005830538 0.013329864 0.045285106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007900956 0.004805728 0.022572504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020863987 -0.008490797 0.009793768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010569030 0.004733619 -0.050076555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990025 0.009458216 0.012624524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004677112 -0.008894812 -0.002573056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228381 0.004898588 0.018127172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110956 -0.001721463 -0.010660436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016303833 0.029222652 -0.017807452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006610738 -0.007950618 -0.021814367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032127625 0.027253035 -0.027698602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013162326 -0.007145379 -0.006803615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006041079 0.002180998 0.007831360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015631742 -0.012269196 0.005905304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478557 0.006238355 -0.002074903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000836930 0.006916460 -0.020859050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021818292 0.007800813 -0.006501619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003700584 0.008768368 0.002989456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341648 -0.007251186 0.020121398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038783 -0.023955841 -0.003118554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013401969 0.015265566 0.008466418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001915868 0.005903897 -0.014710925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012363278 0.003758499 0.005851897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024771822 -0.000328948 0.003262892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001765346 0.002936232 -0.015336889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018198231 0.010433705 0.006246431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004174835 -0.013636394 0.000911530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028798436 -0.037341868 0.019790390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008198309 0.011601543 -0.006949897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011659185 -0.003897285 -0.013111767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011140658 0.005438252 0.010098428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044287618 0.009093431 0.023658883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175919 -0.010219946 -0.014898398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007180688 0.012698596 -0.005536705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009861779 -0.009464948 0.008509453</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060732417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017130651</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.35345970</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT319895.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-24T15:25:12.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  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  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">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  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">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  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">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                        y3="3.18763734"
                        z3="-3.89941814"/>
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                        x3="1.14688963"
                        y3="4.06383576"
                        z3="-4.35908744"/>
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                        id="a42"
                        x3="-0.0337042"
                        y3="2.78751009"
                        z3="-4.63416191"/>
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                        id="a43"
                        x3="0.09266878"
                        y3="3.49433133"
                        z3="-3.03239594"/>
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                        x3="2.93760608"
                        y3="1.75403143"
                        z3="-4.51252622"/>
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                        id="a45"
                        x3="2.61949428"
                        y3="1.08135701"
                        z3="-5.32290849"/>
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                        id="a46"
                        x3="3.3274056"
                        y3="2.65527454"
                        z3="-4.99193188"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.75032922"
                        y3="1.23957149"
                        z3="-3.99213468"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H22BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;/rC:.069,.1909,.9158;.9122,.9571,1.7435;2.1481,1.6016,1.2348;.3764,-.0441,-.5157;2.1425,2.2566,.0068;.8363,.9919,-1.3297;.9886,2.2469,-.7489;.5871,1.0989,3.0958;-.544,.5044,3.6333;-.7795,.6391,4.6829;-1.3782,-.2494,2.8159;-2.2727,-.7095,3.2201;-1.0687,-.4002,1.4731;-1.729,-.9748,.8327;1.2271,1.7029,3.7296;.2306,-1.3065,-1.0939;.5556,-1.5125,-2.4268;.4493,-2.5,-2.8617;1.0445,-.4621,-3.1947;1.3159,-.6485,-4.2291;1.1918,.8262,-2.6655;-.1102,-2.1359,-.4839;3.3435,1.568,1.9595;4.4816,2.1749,1.4566;5.4089,2.1308,2.0164;4.4499,2.8447,.2368;5.3502,3.3203,-.1305;3.2746,2.8991,-.5101;3.3806,1.0384,2.9046;1.68,2.011,-3.5973;3.158,3.5676,-1.7591;2.3467,4.7831,-1.6497;2.8313,5.527,-.9996;2.2172,5.2174,-2.6419;1.3638,4.5418,-1.249;4.4177,3.8463,-2.4301;4.1991,4.2146,-3.4338;5.0209,4.6093,-1.914;5.0045,2.9312,-2.5228;.6818,3.1876,-3.8994;1.1469,4.0638,-4.3591;-.0337,2.7875,-4.6342;.0927,3.4943,-3.0324;2.9376,1.754,-4.5125;2.6195,1.0814,-5.3229;3.3274,2.6553,-4.9919;3.7503,1.2396,-3.9921;</scalar>
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            </molecule>
         </module>
      </module>
      <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-IRENE4083</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_tribenzooxepine</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.06902"
                        y3="0.19094"
                        z3="0.915828">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.912202"
                        y3="0.957123"
                        z3="1.743545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.148054"
                        y3="1.601593"
                        z3="1.234848">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.376364"
                        y3="-0.04406"
                        z3="-0.515665">
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                  </atom>
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                        id="a5"
                        x3="2.142465"
                        y3="2.256587"
                        z3="0.006765">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.836333"
                        y3="0.991875"
                        z3="-1.329685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a7"
                        x3="0.988558"
                        y3="2.246904"
                        z3="-0.748938">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a8"
                        x3="0.587126"
                        y3="1.098851"
                        z3="3.095827">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.543961"
                        y3="0.504364"
                        z3="3.633331">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
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                  <atom elementType="H"
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                        x3="-0.779483"
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                        z3="4.682866">
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                        id="a11"
                        x3="-1.378228"
                        y3="-0.249426"
                        z3="2.81587">
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                        id="a12"
                        x3="-2.272731"
                        y3="-0.709534"
                        z3="3.220072">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a13"
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                        y3="-0.40021"
                        z3="1.473063">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a14"
                        x3="-1.729027"
                        y3="-0.974774"
                        z3="0.832724">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a15"
                        x3="1.227053"
                        y3="1.702924"
                        z3="3.729635">
                     <property dictRef="g:atomicType">
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                        x3="0.230616"
                        y3="-1.306498"
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                        x3="3.343478"
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                        z3="1.959527">
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                        id="a24"
                        x3="4.481629"
                        y3="2.17493"
                        z3="1.45665">
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                  </atom>
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                        id="a25"
                        x3="5.408858"
                        y3="2.130814"
                        z3="2.01641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a26"
                        x3="4.449903"
                        y3="2.844655"
                        z3="0.236794">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a27"
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                        y3="3.32034"
                        z3="-0.130451">
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                        id="a28"
                        x3="3.274583"
                        y3="2.899098"
                        z3="-0.51014">
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                        y3="2.010998"
                        z3="-3.59726">
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                        id="a31"
                        x3="3.157993"
                        y3="3.567585"
                        z3="-1.759091">
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                        id="a32"
                        x3="2.346694"
                        y3="4.783131"
                        z3="-1.649703">
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                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C22H22BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H22BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;/rC:.069,.1909,.9158;.9122,.9571,1.7435;2.1481,1.6016,1.2348;.3764,-.0441,-.5157;2.1425,2.2566,.0068;.8363,.9919,-1.3297;.9886,2.2469,-.7489;.5871,1.0989,3.0958;-.544,.5044,3.6333;-.7795,.6391,4.6829;-1.3782,-.2494,2.8159;-2.2727,-.7095,3.2201;-1.0687,-.4002,1.4731;-1.729,-.9748,.8327;1.2271,1.7029,3.7296;.2306,-1.3065,-1.0939;.5556,-1.5125,-2.4268;.4493,-2.5,-2.8617;1.0445,-.4621,-3.1947;1.3159,-.6485,-4.2291;1.1918,.8262,-2.6655;-.1102,-2.1359,-.4839;3.3435,1.568,1.9595;4.4816,2.1749,1.4567;5.4089,2.1308,2.0164;4.4499,2.8447,.2368;5.3502,3.3203,-.1305;3.2746,2.8991,-.5101;3.3806,1.0384,2.9046;1.68,2.011,-3.5973;3.158,3.5676,-1.7591;2.3467,4.7831,-1.6497;2.8313,5.527,-.9996;2.2172,5.2174,-2.6419;1.3638,4.5418,-1.249;4.4177,3.8463,-2.4301;4.1991,4.2146,-3.4338;5.0209,4.6093,-1.914;5.0045,2.9312,-2.5228;.6818,3.1876,-3.8994;1.1469,4.0638,-4.3591;-.0337,2.7875,-4.6342;.0927,3.4943,-3.0324;2.9376,1.754,-4.5125;2.6195,1.0814,-5.3229;3.3274,2.6553,-4.9919;3.7503,1.2396,-3.9921;</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">me_tribenzooxepine</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 32 36 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4082 1.4829 1.398 1.4837 1.398 1.3918 1.3983 1.3955 1.3962 1.3794 1.4006 1.3912 1.3922 1.3862 1.0845 1.084 1.3901 1.0841 1.3862 1.0845 1.3873 1.0845 1.0842 1.3899 1.0855 1.4005 1.5844 1.3844 1.0839 1.084 1.392 1.0825 1.3936 1.4214 1.5723 1.5765 1.4655 1.4543 1.1004 1.0908 1.0886 1.0912 1.1011 1.091 1.0933 1.1009 1.0922 1.1002 1.0927 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 40 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 44 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">121.9741 118.886 119.1075 122.2444 118.9782 118.7693 120.2366 121.5987 118.1642 120.9168 121.4315 117.6485 118.9112 122.5658 118.5033 117.5316 123.7468 118.6815 109.06 121.4201 118.9845 119.5857 119.9567 119.6173 120.4217 120.4031 119.6448 119.9488 121.4533 118.9584 119.5806 120.5111 119.428 120.0333 119.8429 120.0644 120.0771 118.9851 121.5633 119.4515 116.4311 123.6386 119.8762 120.2684 119.5266 120.1808 119.8553 120.6978 119.4468 119.3274 120.511 120.1609 117.7722 118.2767 123.9511 118.489 117.7334 121.121 111.7101 115.1215 110.7951 111.1611 109.1529 110.0899 108.6928 109.273 108.4145 108.3966 113.0196 110.1435 107.8781 108.2249 109.0437 114.236 105.5987 113.5809 106.6877 109.7657 106.3358 107.2567 113.8816 113.1564 106.5151 106.1263 109.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 28 28 28 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">1.2204 -177.726 179.133 0.1867 -43.2059 136.1231 138.8859 -41.7851 -0.1358 178.8452 177.8376 -3.1814 43.0871 -136.6529 -137.9645 42.2956 -0.0931 -178.9564 -179.0764 2.0603 -2.6704 178.9693 177.0783 -1.282 179.7884 1.5744 0.0433 -178.1707 -0.2574 177.4061 -179.611 -1.9476 -178.3756 -0.2887 0.9745 179.0614 -75.0359 103.3916 1.3791 -178.5162 -176.9876 3.1171 76.927 -100.8585 1.1325 178.4467 178.7707 -3.915 -179.306 -0.0575 -0.4494 178.7991 -179.2237 0.1115 0.0212 179.3565 -0.0144 -178.9891 179.3239 0.3492 179.2773 0.7118 1.2019 -177.3635 178.5289 -1.5713 -0.0332 179.8666 0.6622 -176.7591 -179.4385 3.1402 -63.1083 135.1399 114.118 -47.6338 -178.9952 1.0535 -0.7929 179.2557 179.3514 -0.9498 -0.6002 179.0986 -0.2442 179.6447 179.4522 -0.659 70.7491 -161.752 -109.1392 18.3596 167.3015 -75.7857 40.3494 -31.5888 85.324 -158.541 72.7112 -169.7032 -43.9807 -88.5361 29.0495 154.7721 64.6597 -175.456 -56.5684 -65.1321 54.7522 173.6398 171.3489 -69.1245 53.1156 -60.6922 58.8344 -178.9255</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.18 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00018376 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000004 0.000973 0.000184</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.034848e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 32 36 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4082 1.4829 1.398 1.4837 1.398 1.3918 1.3983 1.3955 1.3962 1.3794 1.4006 1.3912 1.3922 1.3862 1.0845 1.084 1.3901 1.0841 1.3862 1.0845 1.3873 1.0845 1.0842 1.3899 1.0855 1.4005 1.5844 1.3844 1.0839 1.084 1.392 1.0825 1.3936 1.4214 1.5723 1.5765 1.4655 1.4543 1.1004 1.0908 1.0886 1.0912 1.1011 1.091 1.0933 1.1009 1.0922 1.1002 1.0927 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 40 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 44 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">121.9741 118.886 119.1075 122.2444 118.9782 118.7693 120.2366 121.5987 118.1642 120.9168 121.4315 117.6485 118.9112 122.5658 118.5033 117.5316 123.7468 118.6815 109.06 121.4201 118.9845 119.5857 119.9567 119.6173 120.4217 120.4031 119.6448 119.9488 121.4533 118.9584 119.5806 120.5111 119.428 120.0333 119.8429 120.0644 120.0771 118.9851 121.5633 119.4515 116.4311 123.6386 119.8762 120.2684 119.5266 120.1808 119.8553 120.6978 119.4468 119.3274 120.511 120.1609 117.7722 118.2767 123.9511 118.489 117.7334 121.121 111.7101 115.1215 110.7951 111.1611 109.1529 110.0899 108.6928 109.273 108.4145 108.3966 113.0196 110.1435 107.8781 108.2249 109.0437 114.236 105.5987 113.5809 106.6877 109.7657 106.3358 107.2567 113.8816 113.1564 106.5151 106.1263 109.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 28 28 28 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">1.2204 -177.726 179.133 0.1867 -43.2059 136.1231 138.8859 -41.7851 -0.1358 178.8452 177.8376 -3.1814 43.0871 -136.6529 -137.9645 42.2956 -0.0931 -178.9564 -179.0764 2.0603 -2.6704 178.9693 177.0783 -1.282 179.7884 1.5744 0.0433 -178.1707 -0.2574 177.4061 -179.611 -1.9476 -178.3756 -0.2887 0.9745 179.0614 -75.0359 103.3916 1.3791 -178.5162 -176.9876 3.1171 76.927 -100.8585 1.1325 178.4467 178.7707 -3.915 -179.306 -0.0575 -0.4494 178.7991 -179.2237 0.1115 0.0212 179.3565 -0.0144 -178.9891 179.3239 0.3492 179.2773 0.7118 1.2019 -177.3635 178.5289 -1.5713 -0.0332 179.8666 0.6622 -176.7591 -179.4385 3.1402 -63.1083 135.1399 114.118 -47.6338 -178.9952 1.0535 -0.7929 179.2557 179.3514 -0.9498 -0.6002 179.0986 -0.2442 179.6447 179.4522 -0.659 70.7491 -161.752 -109.1392 18.3596 167.3015 -75.7857 40.3494 -31.5888 85.324 -158.541 72.7112 -169.7032 -43.9807 -88.5361 29.0495 154.7721 64.6597 -175.456 -56.5684 -65.1321 54.7522 173.6398 171.3489 -69.1245 53.1156 -60.6922 58.8344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.408229 0.000000 2.532607 1.483726 0.000000 1.482854 2.528540 2.985189 0.000000 3.064713 2.493703 1.391847 2.947036 0.000000 2.504515 3.074362 2.944350 1.395479 2.256452 0.000000 2.800712 2.807461 2.386685 2.382796 1.379377 1.391236 0.000000 2.417671 1.398009 2.480422 3.793882 3.647155 4.433814 4.032542 0.000000 2.803356 2.428311 3.768764 4.285083 4.841400 5.174399 4.958765 1.386248 0.000000 3.887341 3.406246 4.624457 5.369122 5.746286 6.235867 5.934252 2.144210 1.084048 0.000000 2.428705 2.802091 4.284923 3.770927 5.154265 4.861145 4.953907 2.399758 1.390123 2.152610 0.000000 3.406493 3.886088 5.368963 4.627774 6.214272 5.767267 5.927021 3.385923 2.152435 2.487669 1.084074 0.000000 1.398022 2.416535 3.796277 2.483990 4.418193 3.663686 4.022061 2.760876 2.400084 3.386261 1.386236 2.144136 0.000000 2.144474 3.396750 4.672379 2.667780 5.110024 3.889061 4.501792 3.845272 3.381661 4.281351 2.140574 2.462803 1.084499 0.000000 3.397741 2.144739 2.661291 4.668853 3.873536 5.123960 4.517788 1.084492 2.140634 2.463017 3.381438 4.281133 3.845250 4.929561 0.000000 2.511479 3.693204 4.190075 1.396200 4.190734 2.388514 3.649679 4.844254 5.121143 6.178762 4.358010 5.023311 3.016470 2.768068 5.772019 0.000000 3.783091 4.859853 5.063724 2.416802 4.758822 2.748506 4.139526 6.108998 6.480919 7.547172 5.728956 6.366452 4.368615 4.016632 6.977952 1.387339 0.000000 4.653543 5.777037 6.040719 3.397168 5.806863 3.832728 5.223726 6.961525 7.224840 8.263462 6.374946 6.899527 5.050133 4.551962 7.855895 2.144133 1.084230 0.000000 4.274834 5.139823 5.009746 2.792530 4.341226 2.373946 3.650149 6.497402 7.076641 8.160589 6.483926 7.225921 5.124179 4.916804 7.257194 2.405925 1.389883 2.148905 0.000000 5.359967 6.197831 5.967403 3.877806 5.202426 3.365607 4.538943 7.565607 8.161211 9.245057 7.553047 8.268699 6.185650 5.916039 8.299282 3.382274 2.138311 2.459314 1.085527 0.000000 3.806617 4.419877 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1.083989 0.000000 5.166762 4.283503 2.799968 5.050207 2.392282 4.352533 3.648271 5.113018 6.477045 7.209597 7.084637 8.168600 6.520193 7.288508 4.887765 6.066734 6.422241 7.360047 5.857206 6.478301 4.807605 6.791142 2.412834 1.391972 2.143874 0.000000 6.227266 5.365872 3.882261 6.017204 3.382313 5.218718 4.534183 6.166918 7.539036 8.241964 8.166758 9.250684 7.590565 8.336146 5.875095 6.967509 7.184559 8.084206 6.498929 6.987594 5.471743 7.727309 3.386089 2.141329 2.455082 1.082452 0.000000 4.432059 3.798843 2.448994 4.130603 1.400609 3.202221 2.389203 4.844205 6.122450 6.964922 6.528721 7.596671 5.803704 6.468870 4.857871 5.224326 5.525268 6.531601 4.845413 5.500240 3.644271 6.066990 2.806378 2.418603 3.395416 1.393647 2.151707 0.000000 3.954715 2.729010 2.150402 4.679216 3.378471 4.940062 4.531033 2.800657 4.027212 4.541807 4.930798 5.925787 4.890334 5.869723 2.400007 5.604358 6.550689 7.373090 6.701480 7.615598 5.988481 5.808913 1.083944 2.144846 2.469005 3.394532 4.277595 3.890179 0.000000 5.126001 5.497671 4.871954 3.926704 3.641862 2.625322 2.940528 6.842795 7.713461 8.745948 7.455912 8.336759 6.251222 6.337285 7.347344 4.401506 3.879304 4.733320 2.585023 2.757706 1.584366 5.485833 5.817319 5.780821 6.740318 4.802834 5.215693 3.586316 6.790541 0.000000 5.300818 4.911878 3.721394 4.725203 2.422449 3.494106 2.733323 6.022809 7.222603 8.098041 7.488467 8.519306 6.637430 7.157757 6.109959 5.724393 5.746766 6.735557 4.771426 5.222057 3.493252 6.696013 4.226199 3.745996 4.624404 2.484999 2.742157 1.421388 5.309972 2.825993 0.000000 5.732186 5.311331 4.299102 5.335729 3.028038 4.093558 3.014690 6.260196 7.387434 8.188224 7.690449 8.673129 6.948660 7.478463 6.299091 6.470723 6.591397 7.623145 5.620983 6.100717 4.245350 7.434243 4.935283 4.583676 5.463701 3.426376 3.670015 2.389385 5.986070 3.452846 1.465511 0.000000 6.306598 5.664987 4.568234 6.107218 3.490434 4.965538 3.770661 6.435679 7.621292 8.319863 8.102214 9.096817 7.513783 8.150328 6.289944 7.312297 7.534613 8.577517 6.624280 7.131865 5.249867 8.224267 4.969158 4.471383 5.222480 3.368022 3.459713 2.709621 5.974264 4.520583 2.126706 1.100391 0.000000 6.522071 6.251805 5.301701 5.965957 3.973344 4.635072 3.730513 7.248514 8.319558 9.142889 8.520586 9.468398 7.699858 8.123345 7.343582 6.993156 6.935316 7.920335 5.825652 6.143387 4.509419 8.009028 5.979934 5.584127 6.435346 4.347630 4.440961 3.322209 7.041343 3.388588 2.094384 1.090776 1.780455 0.000000 5.029204 4.691390 3.928035 4.747951 2.721321 3.589826 2.378545 5.597721 6.616443 7.416941 6.855470 7.795712 6.144119 6.658199 5.732760 5.959107 6.220527 7.281750 5.378407 5.985250 3.980212 6.881096 4.801797 4.758544 5.730496 3.822594 4.316826 2.625968 5.795967 3.466930 2.104443 1.088574 1.785108 1.767753 0.000000 6.593031 6.168908 4.860256 5.927256 3.693555 4.710076 4.140467 7.263473 8.517760 9.375038 8.825432 9.871285 7.960447 8.465879 7.260654 6.772612 6.605457 7.497261 5.525000 5.749853 4.425249 7.750861 5.060990 4.231391 4.867965 2.849010 2.536689 2.426991 6.117082 3.496470 1.454252 2.403300 2.718053 2.601388 3.347474 0.000000 7.222668 6.944065 5.729843 6.423799 4.461081 5.110932 4.624727 8.086448 9.284786 10.171081 9.491728 10.507434 8.551271 8.959679 8.152101 7.190728 6.862105 7.711897 5.646304 5.709252 4.595163 8.221958 6.068329 5.306290 5.959076 3.925942 3.610670 3.336644 7.136738 3.350881 2.075400 2.633972 3.085224 2.358181 3.594442 1.091233 0.000000 7.214641 6.602842 5.216784 6.721671 4.184503 5.562181 4.816452 7.555139 8.865171 9.639783 9.323514 10.384892 8.582030 9.180852 7.395340 7.656109 7.594602 8.505225 6.570506 6.836046 5.434963 8.594804 5.202622 4.192633 4.662767 2.840050 2.225046 2.818735 6.217732 4.554786 2.140013 2.692888 2.544143 2.959854 3.717771 1.101113 1.772283 0.000000 6.610024 6.232629 4.903780 5.856687 3.878802 4.749575 4.443292 7.378324 8.635565 9.519957 8.908268 9.959615 7.996861 8.476853 7.407467 6.541426 6.288785 7.096663 5.258193 5.415943 4.357599 7.482848 4.970749 4.084253 4.626900 2.816071 2.448273 2.654132 5.972912 3.613005 2.097110 3.354982 3.712257 3.606983 4.179942 1.090995 1.767974 1.785125 0.000000 5.704588 6.072174 5.570102 4.689026 4.273005 3.383603 3.302209 7.301058 8.089798 9.071154 7.819996 8.637391 6.693332 6.747671 7.791283 5.317110 4.927001 5.786153 3.734823 3.902177 2.712720 6.374381 6.635868 6.644660 7.645829 5.605735 6.001376 4.277012 7.628662 1.572310 3.294957 3.221581 4.301386 2.838797 3.053480 4.068082 3.693611 4.979029 4.543868 0.000000 6.632183 6.851924 6.193310 5.678064 4.828870 4.325583 4.044686 8.042402 8.911092 9.858819 8.744167 9.587624 7.671421 7.785460 8.426610 6.351484 5.931130 6.768459 4.674467 4.717204 3.654087 7.418466 7.139955 6.965002 7.908724 5.789511 6.008500 4.549515 8.179428 2.253608 3.324272 3.049209 4.032899 2.329189 3.154101 3.803465 3.192957 4.613475 4.419994 1.093298 0.000000 6.128223 6.702253 6.372735 5.014774 5.153231 3.860160 4.053670 7.936607 8.592122 9.590550 8.156819 8.884343 6.966423 6.849506 8.527540 5.418862 4.869216 5.597511 3.714115 3.713754 3.037101 6.439729 7.507945 7.606673 8.618750 6.620590 7.039452 5.288173 8.458663 2.148252 4.365946 4.307643 5.378036 3.865255 4.060795 5.078747 4.625386 6.022245 5.464665 1.100881 1.760249 0.000000 5.147953 5.469796 5.100631 4.351394 3.869131 3.116817 2.751885 6.598328 7.333288 8.272725 7.097991 7.896895 6.067576 6.183092 7.086679 5.179254 5.064480 6.007312 4.072561 4.482374 2.908865 6.183453 6.260807 6.415242 7.457311 5.485907 6.007772 4.103737 7.217292 2.244778 3.320073 2.941678 3.970432 2.763169 2.427657 4.380921 4.188422 5.175103 4.970239 1.092200 1.787688 1.755341 0.000000 6.335540 6.623877 5.803356 5.076218 4.616146 3.889307 4.266885 7.990060 8.946394 9.980729 8.737600 9.644161 7.517901 7.602338 8.417946 5.327429 4.549075 5.197411 3.198764 2.912512 2.705577 6.375755 6.487434 6.179986 6.991142 5.102210 5.241811 4.176580 7.464680 1.576474 3.304384 4.209557 5.156279 4.001691 4.571614 3.302193 2.968058 4.386907 3.101157 2.742198 2.926671 3.148263 3.648712 0.000000 6.798499 7.270835 6.595231 5.422895 5.478517 4.374186 4.993962 8.660597 9.516018 10.576583 9.164741 10.006182 7.872950 7.812114 9.180075 5.412294 4.401683 4.857247 3.064711 2.426620 3.027391 6.420104 7.334498 7.115185 7.921333 6.113094 6.279449 5.186141 8.262705 2.173640 4.378597 5.222067 6.204804 4.945397 5.490788 4.387073 3.985099 5.462024 4.117195 3.196449 3.463047 3.228745 4.177767 1.100184 0.000000 7.182732 7.354153 6.424477 6.002668 5.152670 4.731215 4.862095 8.680060 9.695827 10.702009 9.567761 10.493831 8.393940 8.524751 9.021318 6.362408 5.624296 6.276744 4.261474 3.942517 3.649453 7.422567 7.035989 6.568650 7.329691 5.351210 5.307359 4.488730 8.060494 2.252573 3.363373 4.081673 4.942824 3.649666 4.628694 3.028197 2.370456 4.019922 2.997622 2.911368 2.671926 3.382683 3.873928 1.092709 1.757242 0.000000 6.224127 6.405682 5.479023 5.011705 4.428403 3.954917 4.377262 7.763045 8.782322 9.804863 8.652638 9.596468 7.468647 7.629281 8.136789 5.222116 4.497803 5.114538 3.294460 3.089929 2.911516 6.213291 5.974587 5.576643 6.296638 4.577067 4.669243 3.886470 6.909524 2.244373 3.279786 4.473699 5.308660 4.471820 4.911785 3.111288 3.060041 4.157875 2.567842 3.635828 3.858629 4.138505 4.402672 1.093616 1.753505 1.784005 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3440255 0.2144305 0.1561151</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">-1006.35345970</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=11111111111111111111111111111111111111111111111</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   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  0 Test12= 5.28D-14 1.00D-09 XBig12= 1.69D+02 3.99D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    46 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  1 Test12= 5.28D-14 1.00D-09 XBig12= 1.42D+01 3.72D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  2 Test12= 5.28D-14 1.00D-09 XBig12= 4.61D-01 8.02D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  3 Test12= 5.28D-14 1.00D-09 XBig12= 5.33D-03 8.30D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  4 Test12= 5.28D-14 1.00D-09 XBig12= 4.77D-05 6.16D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  5 Test12= 5.28D-14 1.00D-09 XBig12= 3.76D-07 4.65D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">140 vectors produced by pass  6 Test12= 5.28D-14 1.00D-09 XBig12= 2.73D-09 2.99D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">70 vectors produced by pass  7 Test12= 5.28D-14 1.00D-09 XBig12= 1.71D-11 2.60D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.28D-14 1.00D-09 XBig12= 1.10D-13 1.91D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 5.28D-14 1.00D-09 XBig12= 6.89D-16 1.19D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1062 with   144 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      324.29 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">83 84 85 86 87 88 89 90 91 92</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">-0.348932 -0.322409 -0.313535 -0.303578 -0.295210 0.019759 0.030733 0.037590 0.040919 0.044766</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.361434 1.278713 1.231819 1.348662 1.470986 1.297560 1.215083 0.239573 0.880153 0.168772</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.002025840020D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT189313.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-11-24T15:51:39.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-10.30849 -10.30785 -10.30763 -10.30547 -10.30287 -10.30139 -10.29332 -10.29308 -10.29269 -10.29268 -10.29218 -10.29217 -10.29178 -10.29171 -10.29041 -10.28730 -10.27256 -10.24574 -10.24233 -6.84468 -1.18634 -1.05163 -0.98338 -0.96920 -0.95013 -0.89031 -0.88206 -0.86429 -0.84079 -0.83773 -0.81775 -0.81143 -0.80015 -0.76860 -0.75887 -0.74098 -0.72732 -0.70348 -0.68877 -0.68178 -0.66954 -0.62817 -0.62143 -0.59863 -0.58742 -0.57984 -0.56862 -0.55983 -0.55763 -0.54820 -0.54225 -0.53926 -0.53396 -0.52098 -0.51748 -0.51191 -0.50027 -0.49223 -0.48256 -0.47865 -0.47722 -0.46944 -0.46607 -0.46418 -0.46263 -0.45618 -0.45525 -0.45441 -0.44725 -0.44379 -0.42806 -0.42512 -0.39261 -0.39214 -0.37367 -0.37014 -0.35528 -0.34893 -0.32241 -0.31353 -0.30358 -0.29521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="607">0.01976 0.03073 0.03759 0.04092 0.04477 0.04584 0.05262 0.05444 0.05711 0.05955 0.06363 0.06613 0.07050 0.07344 0.07459 0.07669 0.08206 0.08399 0.08552 0.09293 0.09470 0.09667 0.09962 0.10068 0.10344 0.10491 0.11652 0.12120 0.12529 0.13022 0.13134 0.13683 0.13757 0.14173 0.14645 0.14956 0.15334 0.15510 0.15670 0.16072 0.16332 0.16474 0.17016 0.17221 0.17379 0.17699 0.17923 0.18191 0.18250 0.18414 0.18597 0.18967 0.19178 0.19190 0.19366 0.19624 0.19685 0.19876 0.20130 0.20210 0.20504 0.20669 0.21100 0.21303 0.21636 0.21734 0.22145 0.22466 0.22614 0.22810 0.23232 0.23280 0.23795 0.24058 0.24238 0.24282 0.24461 0.24821 0.25020 0.25190 0.25267 0.25666 0.25870 0.26344 0.26452 0.26701 0.27217 0.27404 0.27559 0.27757 0.28081 0.28195 0.28780 0.28879 0.29297 0.29562 0.30043 0.30367 0.30568 0.30762 0.31224 0.31434 0.31859 0.31940 0.32386 0.32793 0.33024 0.33228 0.33623 0.33736 0.33974 0.34127 0.34373 0.34551 0.35023 0.35110 0.35173 0.35540 0.35811 0.35972 0.36480 0.36684 0.36769 0.36868 0.37293 0.37405 0.37689 0.38274 0.38690 0.38796 0.39119 0.39374 0.39476 0.40161 0.40319 0.40631 0.41032 0.41230 0.41435 0.41664 0.42187 0.42532 0.42850 0.42895 0.43873 0.44299 0.44906 0.45154 0.45489 0.45839 0.46368 0.46724 0.47613 0.47752 0.48646 0.48843 0.49766 0.49993 0.50306 0.50709 0.51277 0.52267 0.52616 0.53559 0.54238 0.55213 0.57387 0.57834 0.58602 0.59480 0.60104 0.60860 0.61189 0.62008 0.62539 0.62970 0.63617 0.64027 0.64605 0.64788 0.65273 0.65892 0.66598 0.66737 0.67247 0.67769 0.68272 0.68471 0.69383 0.69860 0.70034 0.70404 0.70521 0.71223 0.71693 0.72179 0.72240 0.72483 0.72847 0.73716 0.73844 0.74474 0.74744 0.74912 0.75692 0.75982 0.76603 0.77069 0.77423 0.77709 0.78048 0.78457 0.78852 0.79046 0.79988 0.80936 0.81188 0.81608 0.81799 0.82167 0.82616 0.82900 0.83268 0.83919 0.84224 0.84880 0.85374 0.85524 0.86009 0.86305 0.86836 0.87538 0.87805 0.88541 0.88815 0.89069 0.89501 0.89926 0.90141 0.90583 0.91122 0.91316 0.92688 0.93173 0.93748 0.94058 0.94692 0.94871 0.95317 0.96095 0.96481 0.97270 0.97795 0.98287 0.98609 0.99298 1.00254 1.01003 1.01686 1.01880 1.02298 1.03549 1.04049 1.05190 1.05267 1.05982 1.06337 1.06957 1.07698 1.08113 1.08910 1.09446 1.10454 1.11102 1.11427 1.12137 1.13410 1.13730 1.14484 1.14799 1.15367 1.16501 1.17428 1.17801 1.18852 1.19050 1.19995 1.20497 1.21073 1.21706 1.22718 1.23046 1.23476 1.25179 1.27212 1.27739 1.29019 1.29404 1.29959 1.33906 1.34507 1.35922 1.36613 1.38604 1.39933 1.41131 1.43518 1.43911 1.44048 1.45143 1.46761 1.47557 1.49059 1.51825 1.53742 1.54476 1.54982 1.56174 1.56436 1.57362 1.57552 1.58346 1.58847 1.59112 1.60447 1.60662 1.61227 1.62040 1.63378 1.63861 1.64143 1.64741 1.65460 1.65677 1.65989 1.66846 1.66879 1.67263 1.67708 1.67775 1.69480 1.70279 1.71031 1.71358 1.72614 1.72924 1.73870 1.74533 1.74584 1.75477 1.76066 1.76853 1.77204 1.77620 1.78493 1.79565 1.79774 1.80152 1.80962 1.81362 1.82690 1.82883 1.83669 1.84512 1.84690 1.84803 1.85130 1.85764 1.86673 1.87529 1.88048 1.90967 1.91606 1.92377 1.93447 1.94029 1.94476 1.94855 1.95460 1.95934 1.97730 1.97888 1.98235 1.99417 1.99782 2.00710 2.01373 2.02036 2.02322 2.02826 2.03417 2.03813 2.04430 2.05055 2.05585 2.06209 2.07206 2.07447 2.07767 2.08188 2.08502 2.09168 2.10070 2.10410 2.12766 2.13386 2.14026 2.15637 2.17009 2.18131 2.18295 2.19001 2.19963 2.20583 2.22198 2.22704 2.24856 2.25348 2.26181 2.26824 2.28895 2.30259 2.31783 2.32414 2.32795 2.34705 2.34735 2.38041 2.38904 2.39784 2.40729 2.41550 2.43984 2.44120 2.45234 2.48007 2.48693 2.49288 2.50474 2.53114 2.53300 2.55468 2.55775 2.56684 2.57224 2.59017 2.59213 2.59725 2.60716 2.60811 2.61502 2.62541 2.62872 2.66116 2.66290 2.66855 2.67565 2.68885 2.69826 2.71566 2.71820 2.72821 2.74129 2.74698 2.76204 2.76562 2.78005 2.78592 2.79468 2.80087 2.80943 2.81471 2.82031 2.82721 2.83020 2.83648 2.84510 2.84666 2.85543 2.85919 2.86438 2.87055 2.87494 2.88064 2.88679 2.89044 2.89466 2.90119 2.90844 2.91511 2.93041 2.93807 2.94347 2.95011 2.95423 2.95997 2.96718 2.97674 2.98459 2.98793 3.00248 3.00904 3.02156 3.03621 3.05571 3.07768 3.08734 3.09996 3.10788 3.12887 3.13962 3.14381 3.15306 3.20117 3.20818 3.23035 3.23799 3.24813 3.27509 3.29426 3.30547 3.32510 3.33023 3.34945 3.38843 3.41012 3.41619 3.43615 3.47456 3.48848 3.50080 3.51670 3.52056 3.53715 3.55058 3.59018 3.59481 3.61544 3.65347 3.66408 3.67431 3.69932 3.70438 3.71539 3.72846 3.75266 3.80747 3.81103 3.84450 3.86405 3.87662 3.90252 3.91937 3.92665 3.94006 3.95390 3.96018 3.97394 4.02858 4.07060 4.11348 4.14675 4.15381 4.15659 4.16931 4.21074 4.25353 4.27080 4.31430 4.32311 4.35506 4.49379 4.53367 4.67484 4.94122 4.95140 4.96626 4.98926 5.11891 5.42220 5.65270 6.05015 14.87851 23.68270 23.82018 23.86471 24.08069 24.08569 24.09925 24.10576 24.10967 24.12266 24.12646 24.13577 24.15096 24.18469 24.19544 24.20942 24.22126 24.24102 24.24650 24.26281 24.32559 24.32756 24.34438 35.75376 50.15448</array>
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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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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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>
                           <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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">26  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">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="704">1.10443 0.88477 0.21804 0.19428 0.22020 0.75709 0.50920 0.47366 0.51972 0.40275 0.22582 0.31194 0.17360 -0.23467 -0.29037 -0.09522 -0.14566 0.01883 0.01918 0.01241 0.01128 0.01010 1.10442 0.88477 0.20914 0.18966 0.23400 0.75655 0.50220 0.47056 0.53025 0.40479 0.22247 0.30140 0.19047 -0.21920 -0.26928 0.03688 -0.20012 0.01773 0.01919 0.01392 0.01030 0.01041 1.10438 0.88472 0.22631 0.18864 0.22360 0.75523 0.52779 0.47022 0.51269 0.38988 0.18945 0.30727 0.19390 -0.37352 -0.10017 0.10864 -0.29501 0.01744 0.01632 0.01097 0.01296 0.01278 1.10437 0.88473 0.18285 0.23592 0.22063 0.75505 0.46016 0.53204 0.51907 0.38543 0.35352 0.18730 0.14934 -0.47159 -0.11687 -0.09699 0.09576 0.01684 0.00953 0.02253 0.00923 0.01156 1.10454 0.88454 0.19824 0.20484 0.22001 0.75851 0.47488 0.49196 0.50939 0.44975 0.06547 0.34076 0.18955 0.02694 0.28029 0.16028 0.10362 0.02736 0.03466 0.01485 0.02178 0.01888 1.10461 0.88449 0.18924 0.18822 0.23938 0.76130 0.46903 0.46004 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                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N 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="47">0.698624 0.579463 0.615485 0.549570 -0.581090 -0.419676 -0.038665 -0.282057 -0.513463 0.227624 -0.492008 0.226106 -0.250738 0.222941 0.215955 -0.654077 -0.612953 0.231990 -0.198191 0.212777 0.518532 0.206628 -0.615099 -0.524171 0.243465 -0.123074 0.173084 -0.060003 0.201569 -0.065101 0.105922 -0.310112 0.196228 0.174110 0.184750 -0.327575 0.175897 0.157962 0.194338 -0.712195 0.150586 0.204481 0.214515 -0.648974 0.177515 0.154029 0.215075</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 11 13 16 17 19 21 23 24 26 28 30 31 32 36 40 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C C O C C C C C C C C C C C C B N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.698624 0.579463 0.615485 0.549570 -0.581090 -0.419676 -0.038665 -0.066103 -0.285840 -0.265902 -0.027797 -0.447448 -0.380963 0.014586 0.518532 -0.413529 -0.280706 0.050011 -0.060003 -0.065101 0.105922 0.244976 0.200622 -0.142613 -0.102354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">302.881 67.255 287.980 -28.387 -18.276 382.016</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">295.283 44.895 283.706 -15.534 -9.746 346.273</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">-10.0549 -6.2787 -0.0004 0.0004 0.0005 5.8750 27.6897 60.2397 66.2578</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H22BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;/rC:.069,.1909,.9158;.9122,.9571,1.7435;2.1481,1.6016,1.2348;.3764,-.0441,-.5157;2.1425,2.2566,.0068;.8363,.9919,-1.3297;.9886,2.2469,-.7489;.5871,1.0989,3.0958;-.544,.5044,3.6333;-.7795,.6391,4.6829;-1.3782,-.2494,2.8159;-2.2727,-.7095,3.2201;-1.0687,-.4002,1.4731;-1.729,-.9748,.8327;1.2271,1.7029,3.7296;.2306,-1.3065,-1.0939;.5556,-1.5125,-2.4268;.4493,-2.5,-2.8617;1.0445,-.4621,-3.1947;1.3159,-.6485,-4.2291;1.1918,.8262,-2.6655;-.1102,-2.1359,-.4839;3.3435,1.568,1.9595;4.4816,2.1749,1.4566;5.4089,2.1308,2.0164;4.4499,2.8447,.2368;5.3502,3.3203,-.1305;3.2746,2.8991,-.5101;3.3806,1.0384,2.9046;1.68,2.011,-3.5973;3.158,3.5676,-1.7591;2.3467,4.7831,-1.6497;2.8313,5.527,-.9996;2.2172,5.2174,-2.6419;1.3638,4.5418,-1.249;4.4177,3.8463,-2.4301;4.1991,4.2146,-3.4338;5.0209,4.6093,-1.914;5.0045,2.9312,-2.5228;.6818,3.1876,-3.8994;1.1469,4.0638,-4.3591;-.0337,2.7875,-4.6342;.0927,3.4943,-3.0324;2.9376,1.754,-4.5125;2.6195,1.0814,-5.3229;3.3274,2.6553,-4.9919;3.7503,1.2396,-3.9921;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
