<?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-IRENE3268</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me-H- DZ</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">WB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(Solvent=toluene,PCM)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.43035"
                        y3="0.67034"
                        z3="0.60788"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.92006"
                        y3="0.98933"
                        z3="0.73991"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.45892"
                        y3="2.23725"
                        z3="0.40213"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52633"
                        y3="3.2078"
                        z3="-0.03813"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.82985"
                        y3="2.89801"
                        z3="-0.1705"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.31349"
                        y3="1.62916"
                        z3="0.13595"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.78327"
                        y3="-0.32514"
                        z3="0.86148"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.6010"
                        y3="0.21842"
                        z3="1.0904"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.52466"
                        y3="3.65376"
                        z3="-0.52226"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.3691"
                        y3="1.40496"
                        z3="0.01533"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.98977"
                        y3="4.5142"
                        z3="-0.39192"/>
                  <atom elementType="B"
                        id="a12"
                        x3="3.07424"
                        y3="2.51458"
                        z3="0.50106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.25756"
                        y3="5.21171"
                        z3="-1.42407"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.71266"
                        y3="5.62454"
                        z3="-1.08586"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.86303"
                        y3="6.0517"
                        z3="-1.77874"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.06971"
                        y3="4.54749"
                        z3="-2.27043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.24195"
                        y3="5.37809"
                        z3="0.74675"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.83497"
                        y3="6.24272"
                        z3="0.42973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3004"
                        y3="5.74901"
                        z3="1.19558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.80725"
                        y3="4.83856"
                        z3="1.50446"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1988"
                        y3="3.53553"
                        z3="1.15076"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.86076"
                        y3="2.88341"
                        z3="-0.90174"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.03867"
                        y3="3.93766"
                        z3="-0.94432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79481"
                        y3="2.36247"
                        z3="-0.93453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.25885"
                        y3="2.58929"
                        z3="-1.73607"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.79867"
                        y3="1.34434"
                        z3="1.41114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.76205"
                        y3="0.41178"
                        z3="0.8878"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.81877"
                        y3="1.61268"
                        z3="1.59083"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.28497"
                        y3="1.24969"
                        z3="2.34498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C10H17BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4304,.6703,.6079;.9201,.9893,.7399;1.4589,2.2372,.4021;.5263,3.2078,-.0381;-.8298,2.898,-.1705;-1.3135,1.6292,.1359;-.7833,-.3251,.8615;1.601,.2184,1.0904;-1.5247,3.6538,-.5223;-2.3691,1.405,.0153;.9898,4.5142,-.3919;3.0742,2.5146,.5011;.2576,5.2117,-1.4241;-.7127,5.6245,-1.0859;.863,6.0517,-1.7787;.0697,4.5475,-2.2704;1.242,5.3781,.7468;1.835,6.2427,.4297;.3004,5.749,1.1956;1.8073,4.8386,1.5045;3.1988,3.5355,1.1508;3.8608,2.8834,-.9017;4.0387,3.9377,-.9443;4.7948,2.3625,-.9345;3.2588,2.5893,-1.7361;3.7987,1.3443,1.4111;3.762,.4118,.8878;4.8188,1.6127,1.5908;3.285,1.2497,2.345;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=Me_Me-H-.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_Me-H-_DZ.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me-H- DZ</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3938 1.3864 1.0862 1.4006 1.0867 1.4162 1.6419 1.3974 1.4306 1.3921 1.0852 1.0859 1.445 1.4514 1.2165 1.65 1.65 1.1073 1.0945 1.0922 1.0953 1.107 1.0885 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.4155 120.1598 120.4204 123.6277 118.3793 117.9556 115.6097 120.9603 123.424 121.1061 119.3006 119.5649 121.225 119.8478 118.9266 118.9482 120.9496 120.0986 116.9555 113.9422 111.1693 105.9413 117.096 110.2045 102.5708 104.8141 114.7201 113.9407 108.7603 110.3114 107.3101 108.2241 108.1056 109.6855 111.6991 109.9589 108.2597 108.154 108.9995 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="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.9361 -178.6616 178.3122 0.5866 -1.2167 179.4756 179.5371 0.2293 2.7519 -176.3863 -179.5135 1.3482 -2.5142 179.4349 176.6004 -1.4505 -128.832 117.5649 -15.9731 52.099 -61.504 164.958 0.5408 -179.1864 178.5867 -1.1405 148.7778 -79.2257 -29.3036 102.693 1.4013 -179.2849 -178.869 0.4448 75.5812 -164.7741 -46.37 -57.6671 61.9776 -179.6183 164.9706 -74.9951 46.1556 -60.2954 59.7388 -179.1105 102.0879 -137.9121 -17.9121 -13.3911 106.6089 -133.3911 -126.411 -6.411 113.589 68.417 -171.583 -51.583 -178.0015 -58.0014 61.9986 -66.3106 53.6894 173.6894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 174</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="81">0.00115 0.00178 0.00367 0.00870 0.01057 0.01194 0.01496 0.01957 0.02134 0.02156 0.02193 0.02208 0.02219 0.02249 0.02372 0.03143 0.03507 0.04817 0.05115 0.05127 0.05344 0.05447 0.06183 0.07121 0.07353 0.07672 0.07699 0.11790 0.13944 0.14705 0.15418 0.15885 0.15990 0.16000 0.16001 0.16006 0.16012 0.16014 0.16036 0.16051 0.16136 0.16168 0.16288 0.18098 0.18202 0.20118 0.20860 0.21168 0.21945 0.22056 0.22373 0.24038 0.24178 0.25657 0.29856 0.32881 0.32944 0.34206 0.34293 0.34623 0.34938 0.35256 0.35289 0.35337 0.35648 0.35988 0.37122 0.37260 0.37272 0.37393 0.37607 0.38236 0.38734 0.39614 0.42025 0.44694 0.45929 0.46567 0.47441 0.48247 0.56268</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.22773525e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.63905 2.61985 2.05616 2.65324 2.05377 2.69281 3.12911 2.64941 2.70459 2.63323 2.05251 2.05526 2.72638 2.74126 2.35377 3.11401 3.11411 2.09535 2.07213 2.06663 2.07303 2.09335 2.06030 2.07254 2.08181 2.08371 2.08542 2.07926 2.08139 2.08038 2.09869 2.10406 2.17440 2.05284 2.05564 2.00078 2.08402 2.19758 2.11606 2.09566 2.07140 2.12141 2.09310 2.06865 2.07313 2.11462 2.09541 2.04761 2.00208 1.94555 1.90401 1.93604 1.95851 1.90346 1.85187 1.90746 1.99541 1.89881 1.92431 1.86705 1.88637 1.88851 1.91217 1.95678 1.91154 1.88342 1.88925 1.90934 1.97253 1.94700 1.94404 1.87828 1.86033 1.85531 1.98138 1.91721 1.99312 1.85146 1.85829 1.85265 -0.00716 -3.12155 3.12275 0.00835 -0.01029 3.13887 -3.14016 0.00901 0.01851 -3.08266 3.13286 0.03169 -0.01316 3.14095 3.08496 -0.04412 -2.03931 2.14678 0.00769 1.14764 -0.94945 -3.08854 -0.00300 3.13031 3.12624 -0.02363 2.73685 -1.21234 -0.39255 1.94145 0.01521 -3.13387 -3.11821 0.01589 1.30963 -2.88804 -0.81964 -1.04896 1.03655 3.10495 2.91483 -1.27777 0.84508 -0.98812 1.10246 -3.05787 1.04278 -3.12113 -1.05105 -1.05464 1.06464 3.13472 -3.07198 -0.95270 1.11738 1.09954 -3.11411 -1.03536 -3.10576 -1.03622 1.04254 -1.05565 1.01389 3.09264</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00005 0.00005 0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00005 0.00008 0.00002 0.00005 -0.00004 -0.00008 -0.00006 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00004 0.00003 0.00003 0.00001 -0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00019 -0.00018 -0.00017 -0.00019 -0.00018 -0.00017 -0.00021 -0.00020 -0.00019 -0.00015 -0.00015 -0.00014 -0.00018 -0.00018 -0.00017 -0.00013 -0.00013 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00006 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00004 0.00009 0.00002 0.00006 -0.00002 -0.00007 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 -0.00006 -0.00007 -0.00003 -0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 -0.00019 -0.00018 -0.00017 -0.00020 -0.00018 -0.00018 -0.00022 -0.00020 -0.00020 -0.00015 -0.00014 -0.00014 -0.00017 -0.00017 -0.00017 -0.00012 -0.00012 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.63905 2.61984 2.05616 2.65324 2.05377 2.69283 3.12911 2.64941 2.70459 2.63323 2.05251 2.05526 2.72638 2.74126 2.35375 3.11403 3.11410 2.09534 2.07213 2.06662 2.07302 2.09335 2.06030 2.07253 2.08181 2.08370 2.08543 2.07926 2.08140 2.08037 2.09869 2.10406 2.17442 2.05283 2.05563 2.00078 2.08400 2.19761 2.11605 2.09567 2.07139 2.12142 2.09311 2.06863 2.07313 2.11462 2.09541 2.04763 2.00212 1.94553 1.90399 1.93604 1.95850 1.90352 1.85187 1.90743 1.99540 1.89880 1.92432 1.86704 1.88638 1.88852 1.91217 1.95678 1.91154 1.88342 1.88925 1.90933 1.97255 1.94706 1.94403 1.87826 1.86031 1.85529 1.98138 1.91724 1.99314 1.85145 1.85826 1.85263 -0.00715 -3.12153 3.12274 0.00836 -0.01027 3.13889 -3.14012 0.00903 0.01847 -3.08268 3.13281 0.03166 -0.01311 3.14104 3.08498 -0.04405 -2.03933 2.14670 0.00765 1.14765 -0.94950 -3.08855 -0.00302 3.13028 3.12618 -0.02370 2.73682 -1.21234 -0.39253 1.94149 0.01519 -3.13388 -3.11823 0.01589 1.30966 -2.88803 -0.81962 -1.04897 1.03652 3.10493 2.91473 -1.27788 0.84497 -0.98819 1.10239 -3.05795 1.04259 -3.12130 -1.05122 -1.05484 1.06445 3.13454 -3.07220 -0.95290 1.11718 1.09939 -3.11425 -1.03549 -3.10593 -1.03639 1.04237 -1.05577 1.01377 3.09253</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000002 0.000375 0.000095</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">-2.376528e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3965 1.3864 1.0881 1.404 1.0868 1.425 1.6559 1.402 1.4312 1.3934 1.0861 1.0876 1.4427 1.4506 1.2456 1.6479 1.6479 1.1088 1.0965 1.0936 1.097 1.1078 1.0903 1.0967 1.1016 1.1026 1.1036 1.1003 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.197 120.2461 120.5535 124.5841 117.619 117.7793 114.6365 119.4056 125.9121 121.2415 120.0723 118.6825 121.5477 119.9258 118.5249 118.7818 121.1585 120.0583 117.3194 114.711 111.4717 109.0917 110.9272 112.2142 109.0604 106.1042 109.2894 114.3283 108.7938 110.2549 106.9738 108.081 108.2039 109.5593 112.1155 109.523 107.9122 108.2458 109.3968 113.0176 111.5549 111.3852 107.6178 106.5892 106.3014 113.5245 109.8482 114.1972 106.081 106.4721 106.149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.4102 -178.8518 178.9201 0.4785 -0.5896 179.8442 -179.9178 0.516 1.0605 -176.6235 179.4999 1.8158 -0.7537 179.9633 176.7551 -2.5278 -116.8441 123.0012 0.4405 65.7552 -54.3995 -176.9602 -0.1721 179.3533 179.1205 -1.3541 156.8099 -69.4618 -22.4912 111.2371 0.8713 -179.5576 -178.6605 0.9106 75.0365 -165.4726 -46.9619 -60.1008 59.3901 177.9008 167.0074 -73.2111 48.4194 -56.6152 63.1663 -175.2032 59.7469 -178.8274 -60.2205 -60.4264 60.9993 179.6062 -176.0116 -54.5859 64.0211 62.9989 -178.4252 -59.3215 -177.9467 -59.3708 59.7329 -60.4844 58.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">12</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">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">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">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.430349"
                                 y3="0.670344"
                                 z3="0.60788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.920062"
                                 y3="0.989333"
                                 z3="0.739914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.458916"
                                 y3="2.237249"
                                 z3="0.402128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.526328"
                                 y3="3.207801"
                                 z3="-0.038131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.829846"
                                 y3="2.898013"
                                 z3="-0.170503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.313489"
                                 y3="1.629162"
                                 z3="0.135945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.783274"
                                 y3="-0.325139"
                                 z3="0.861477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.601002"
                                 y3="0.21842"
                                 z3="1.090398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.524661"
                                 y3="3.653762"
                                 z3="-0.522256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.369099"
                                 y3="1.404964"
                                 z3="0.015326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.989767"
                                 y3="4.514199"
                                 z3="-0.391921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="3.074242"
                                 y3="2.514578"
                                 z3="0.501057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.257557"
                                 y3="5.21171"
                                 z3="-1.424065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.712662"
                                 y3="5.624544"
                                 z3="-1.085859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.863031"
                                 y3="6.051705"
                                 z3="-1.778741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.069712"
                                 y3="4.547488"
                                 z3="-2.270431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.241952"
                                 y3="5.37809"
                                 z3="0.746751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.834969"
                                 y3="6.242719"
                                 z3="0.429732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.300401"
                                 y3="5.749015"
                                 z3="1.195579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.807249"
                                 y3="4.838563"
                                 z3="1.504464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.198799"
                                 y3="3.535526"
                                 z3="1.150759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.860762"
                                 y3="2.883411"
                                 z3="-0.901743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.038671"
                                 y3="3.937658"
                                 z3="-0.944322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.794807"
                                 y3="2.362466"
                                 z3="-0.934532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.258854"
                                 y3="2.589293"
                                 z3="-1.73607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.798671"
                                 y3="1.344345"
                                 z3="1.411144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.762051"
                                 y3="0.411783"
                                 z3="0.887801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.818773"
                                 y3="1.612683"
                                 z3="1.590826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.28497"
                                 y3="1.24969"
                                 z3="2.34498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="253">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  H  1S|2S|3PX|3PY|3PZ|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  H  1S|2S|3PX|3PY|3PZ|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="253">1.99654 0.67319 0.75619 0.71602 0.59120 0.48578 0.20111 0.24031 0.42974 0.00345 0.00692 0.00329 0.01093 0.01099 1.99656 0.67371 0.73818 0.73521 0.58114 0.52797 0.20735 0.26948 0.44345 0.00263 0.00550 0.00456 0.01009 0.01323 1.99700 0.68149 0.80374 0.69727 0.51257 0.57735 0.16178 0.11776 0.32964 0.00294 0.00617 0.00494 0.00662 0.01275 1.99662 0.67774 0.75367 0.67614 0.59841 0.44415 0.15597 0.13988 0.39057 0.00419 0.00803 0.00768 0.02024 0.01706 1.99653 0.67208 0.74037 0.72977 0.60040 0.48650 0.20852 0.21985 0.44855 0.00262 0.00569 0.00486 0.00930 0.01169 1.99650 0.67174 0.72631 0.74089 0.60106 0.49594 0.25499 0.21352 0.43082 0.00417 0.00305 0.00663 0.01215 0.00953 0.53690 0.37290 0.00249 0.00653 0.00306 0.53459 0.38145 0.00470 0.00451 0.00321 0.53540 0.37849 0.00412 0.00492 0.00345 0.53651 0.37008 0.00702 0.00224 0.00292 1.99713 0.75490 0.97432 0.75692 0.78049 0.82320 0.59990 0.33163 0.37148 0.00754 0.00654 0.01193 0.00575 0.00842 1.99639 0.49308 0.50814 0.52852 0.51629 0.17469 0.15742 0.13969 0.16545 0.00935 0.00865 0.01314 0.01531 0.00612 1.99636 0.65835 0.69567 0.70687 0.68205 0.54034 0.29457 0.31266 0.26185 0.00981 0.00799 0.01184 0.00649 0.01169 0.53011 0.39032 0.00581 0.00280 0.00218 0.53203 0.34788 0.00354 0.00480 0.00239 0.53001 0.33586 0.00231 0.00385 0.00468 1.99644 0.65945 0.71512 0.69121 0.67666 0.54009 0.31685 0.28727 0.25764 0.00717 0.01177 0.01229 0.00453 0.01111 0.53293 0.35982 0.00383 0.00487 0.00209 0.53030 0.39809 0.00547 0.00252 0.00267 0.51967 0.31918 0.00436 0.00383 0.00393 0.52271 0.74518 0.00106 0.00296 0.00183 1.99672 0.64611 0.69302 0.68739 0.73055 0.60591 0.34094 0.32356 0.43072 0.00641 0.00453 0.00242 0.00650 0.00502 0.53534 0.38786 0.00281 0.00636 0.00335 0.53564 0.40582 0.00554 0.00371 0.00349 0.53486 0.40053 0.00446 0.00297 0.00538 1.99668 0.64571 0.69452 0.71671 0.70035 0.60826 0.33614 0.39368 0.35832 0.00588 0.00443 0.00443 0.00911 0.00133 0.53645 0.40649 0.00293 0.00586 0.00415 0.53620 0.40602 0.00610 0.00361 0.00294 0.53549 0.39862 0.00395 0.00317 0.00558</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.1966 -11.4286 -2.0436</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">16.8389</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1755 -109.1756 -85.4959</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.9964 -4.4249 -4.1413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2265 -3.2266 20.4531 -29.9964 -4.4249 -4.1413</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-468.4639 -758.6559 -40.4733 -183.8356 -331.1713 -29.0833 -120.1310 -236.4959 -22.9053 -2.6137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2934.0406 -5385.7484 -474.8275 -1207.3125 -170.9105 -1044.0601 16.6182 -124.8354 57.8720 -1542.2719 -552.5903 -962.0151 13.2589 -40.9814 -314.3113</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.458537"
                                 y3="0.710319"
                                 z3="0.648121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.881989"
                                 y3="1.053632"
                                 z3="0.836298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.443151"
                                 y3="2.2935"
                                 z3="0.491139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.522278"
                                 y3="3.228265"
                                 z3="-0.064516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.826712"
                                 y3="2.895939"
                                 z3="-0.25269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.322996"
                                 y3="1.640072"
                                 z3="0.091091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.81506"
                                 y3="-0.279399"
                                 z3="0.926069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.541071"
                                 y3="0.298914"
                                 z3="1.25721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.512376"
                                 y3="3.628615"
                                 z3="-0.668324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.372441"
                                 y3="1.405702"
                                 z3="-0.072015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.970328"
                                 y3="4.529657"
                                 z3="-0.456923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="3.068757"
                                 y3="2.534794"
                                 z3="0.693691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.186074"
                                 y3="5.22997"
                                 z3="-1.444847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.76525"
                                 y3="5.64937"
                                 z3="-1.05943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.773771"
                                 y3="6.071408"
                                 z3="-1.8308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.049876"
                                 y3="4.565954"
                                 z3="-2.281148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.34008"
                                 y3="5.400769"
                                 z3="0.642498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.881078"
                                 y3="6.272586"
                                 z3="0.254348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.455569"
                                 y3="5.768611"
                                 z3="1.198775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.000361"
                                 y3="4.865503"
                                 z3="1.325283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.245067"
                                 y3="3.439174"
                                 z3="1.531806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.780494"
                                 y3="2.971442"
                                 z3="-0.72695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.367639"
                                 y3="3.896692"
                                 z3="-1.146836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.866358"
                                 y3="3.11452"
                                 z3="-0.608431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.65318"
                                 y3="2.192187"
                                 z3="-1.496619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.826537"
                                 y3="1.200555"
                                 z3="1.294685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.776406"
                                 y3="0.32583"
                                 z3="0.623731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.896448"
                                 y3="1.412265"
                                 z3="1.440024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.444778"
                                 y3="0.866528"
                                 z3="2.272349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H17BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.92469999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4585,.7103,.6481;.882,1.0536,.8363;1.4432,2.2935,.4911;.5223,3.2283,-.0645;-.8267,2.8959,-.2527;-1.323,1.6401,.0911;-.8151,-.2794,.9261;1.5411,.2989,1.2572;-1.5124,3.6286,-.6683;-2.3724,1.4057,-.072;.9703,4.5297,-.4569;3.0688,2.5348,.6937;.1861,5.23,-1.4448;-.7652,5.6494,-1.0594;.7738,6.0714,-1.8308;-.0499,4.566,-2.2811;1.3401,5.4008,.6425;1.8811,6.2726,.2543;.4556,5.7686,1.1988;2.0004,4.8655,1.3253;3.2451,3.4392,1.5318;3.7805,2.9714,-.7269;3.3676,3.8967,-1.1468;4.8664,3.1145,-.6084;3.6532,2.1922,-1.4966;3.8265,1.2006,1.2947;3.7764,.3258,.6237;4.8964,1.4123,1.44;3.4448,.8665,2.2723;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.396526 0.000000 2.479419 1.404034 0.000000 2.794620 2.381152 1.424972 0.000000 2.392477 2.738548 2.463430 1.402007 0.000000 1.386366 2.400251 2.870292 2.439592 1.393444 0.000000 1.088075 2.159862 3.450868 3.882453 3.387090 2.153963 0.000000 2.130417 1.086810 2.138885 3.371349 3.825014 3.370670 2.448561 0.000000 3.370468 3.824579 3.444129 2.159787 1.086141 2.137026 4.277956 4.911021 0.000000 2.159903 3.397102 3.957786 3.420700 2.154699 1.087597 2.502234 4.278714 2.456956 0.000000 4.224939 3.709848 2.474425 1.431207 2.437231 3.729525 5.312936 4.600346 2.649601 4.591443 0.000000 3.971472 2.645020 1.655852 2.745967 4.025014 4.522295 4.801845 2.765961 4.902888 5.609616 3.115573 0.000000 5.022279 4.809337 3.735122 2.454622 2.809747 4.186140 6.080844 5.783809 2.460094 4.801635 1.442736 4.488561 0.000000 5.234886 5.237174 4.306177 2.917076 2.869842 4.208236 6.252599 6.270034 2.189661 4.644004 2.151512 5.241530 1.108810 0.000000 6.033647 5.683590 4.484647 3.356556 3.890447 5.265628 7.103341 6.591376 3.541900 5.895828 2.074408 4.914026 1.096524 1.772488 0.000000 4.859377 4.787823 3.883137 2.651458 2.739903 3.976072 5.860819 5.767038 2.370383 4.501308 2.090438 4.764573 1.093613 1.782735 1.774147 0.000000 5.023482 4.375501 3.112660 2.426612 3.430819 4.640998 6.081887 5.142684 3.604898 5.500354 1.450613 3.347351 2.391215 2.718598 2.624436 3.343142 0.000000 6.047121 5.345496 4.010109 3.349016 4.357862 5.634974 7.116803 6.066803 4.399710 6.471901 2.091214 3.946479 2.616744 3.019514 2.369482 3.615234 1.096998 0.000000 5.169635 4.748079 3.681367 2.837907 3.464569 4.629805 6.186057 5.576677 3.455206 5.352338 2.131037 4.188250 2.711364 2.569846 3.061252 3.716413 1.107751 1.782698 0.000000 4.875477 4.002527 2.760702 2.607071 3.789659 4.792842 5.878434 4.590132 4.224179 5.748396 2.085670 2.640564 3.331380 3.734958 3.594383 4.159272 1.090265 1.772291 1.793877 0.000000 4.684467 3.429093 2.375386 3.163275 4.478717 5.116603 5.538892 3.583328 5.244971 6.185761 3.212263 1.245562 4.628698 5.261380 4.933871 5.163807 2.875361 3.394199 3.649451 1.904300 0.000000 4.997287 3.810915 2.721492 3.334779 4.632166 5.337354 5.866818 4.011772 5.333834 6.382718 3.224590 1.647863 4.305366 5.286363 4.457427 4.430546 3.705758 3.932973 4.752652 3.311797 2.368002 0.000000 5.292869 4.265473 2.992798 3.116775 4.403814 5.350407 6.263516 4.696785 4.910742 6.348920 2.573660 2.309034 3.462484 4.490022 3.453310 3.662511 3.094343 3.133377 4.181642 2.986539 2.720197 1.096741 0.000000 5.976086 4.712717 3.688018 4.379476 5.708360 6.400893 6.793518 4.739809 6.399698 7.457078 4.147845 2.294117 5.203823 6.192243 5.194867 5.392031 4.384791 4.430537 5.455754 3.875451 2.704551 1.101644 1.774213 0.000000 4.868475 3.797144 2.974168 3.595403 4.702345 5.252426 5.651842 3.953360 5.425160 6.241487 3.707078 2.292681 4.609949 5.627235 4.842626 4.467984 4.496804 4.780783 5.502788 4.223926 3.300438 1.102650 1.763297 1.763910 0.000000 4.361219 2.983633 2.742398 4.108183 5.188586 5.306553 4.885751 2.457176 6.184891 6.351164 4.723239 1.647913 6.082285 6.813100 6.543183 6.256123 4.924390 5.531059 5.678007 4.094838 2.325027 2.687968 3.666165 2.892463 2.967283 0.000000 4.252431 2.992078 3.055059 4.414427 5.344368 5.292905 4.641042 2.323520 6.367811 6.281601 5.168563 2.320600 6.420287 7.197205 6.931970 6.407606 5.629480 6.252409 6.401758 4.924950 3.286310 2.970458 4.006626 3.237748 2.827429 1.103556 0.000000 5.458544 4.075412 3.688119 4.969392 6.149888 6.368124 5.978896 3.539990 7.101434 7.424490 5.360127 2.271021 6.714535 7.500344 7.028682 6.946870 5.402959 5.841319 6.225541 4.508362 2.616074 2.893469 3.898907 2.663596 3.282966 1.100297 1.761014 0.000000 4.230648 2.943661 3.035699 4.424901 5.360966 5.299804 4.612140 2.230872 6.391405 6.294981 5.195223 2.327373 6.593658 7.190318 7.145690 6.828814 5.257900 5.978541 5.841092 4.356039 2.684548 3.679561 4.569318 3.920874 4.000740 1.101427 1.766430 1.760097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0288492 0.9011543 0.5435644</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">6 6 6 6 6 6 1 1 1 1 7 5 6 1 1 1 6 1 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000599853 -0.000894174 0.000753324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193453 -0.000019796 -0.001006457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005389350 0.001900802 -0.004474132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724107 -0.002912802 -0.003436668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904892 0.001167959 -0.000426722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180315 -0.000536562 0.000382703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741902 -0.001312293 0.000218122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000515955 -0.000822667 0.000128679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133467 0.001008254 -0.000305512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189667 -0.000262761 -0.000139818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327060 0.002345661 -0.001045717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236817 0.007017828 0.015598981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621334 -0.001703420 0.001955484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880514 0.000862523 -0.000491137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212881 0.001545994 -0.000315249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243921 -0.000956564 -0.000321901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002927702 -0.000324063 -0.000306702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311000 0.001265631 -0.000105852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590877 0.001101999 0.000363794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001000664 -0.001060441 -0.000549807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006406 0.006935413 0.011397752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019014291 -0.011957856 0.017761832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004135328 0.015940496 -0.005715503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018393252 -0.008107288 -0.004693634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005678817 -0.003507458 -0.020456730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012649070 0.019472834 -0.021777843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003808048 -0.022516698 -0.005536198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018969543 0.001445658 0.004402273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006242882 -0.005116210 0.018142638</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022516698</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007547190</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-470.839990556</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT80599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-23T23:12:28.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H H H H N B C H H H C H H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.125649 -0.209066 0.087984 0.109644 -0.136702 -0.167297 0.078125 0.071547 0.073636 0.081219 -0.430151 0.267757 -0.196548 0.068792 0.109347 0.123287 -0.187607 0.096466 0.060954 0.149041 -0.273742 -0.479809 0.064282 0.045793 0.051811 -0.475554 0.044119 0.045126 0.053196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.21818 -10.21724 -10.20527 -10.18409 -10.15388 -10.14784 -6.66972 -0.96512 -0.86259 -0.76137 -0.76057 -0.74019 -0.68404 -0.66839 -0.65050 -0.60879 -0.58632 -0.53477 -0.48586 -0.48328 -0.48183 -0.45568 -0.43634 -0.42524 -0.41263 -0.40263 -0.39875 -0.38431 -0.38068 -0.36778 -0.36444 -0.35031 -0.34538 -0.33697 -0.27553 -0.25721 -0.25171 -0.23827 -0.22168 -0.19691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">0.15064 0.15274 0.22457 0.24674 0.26775 0.27737 0.28288 0.29858 0.29932 0.30629 0.31491 0.31791 0.32323 0.32836 0.33447 0.34772 0.35075 0.35914 0.36658 0.37621 0.39208 0.40979 0.42186 0.42926 0.45277 0.48303 0.49176 0.50431 0.52535 0.53669 0.63235 0.64775 0.65304 0.66760 0.67653 0.68140 0.68969 0.70622 0.72974 0.74321 0.74380 0.75924 0.76827 0.77266 0.77854 0.79144 0.79446 0.80789 0.81422 0.84800 0.86229 0.88101 0.88931 0.90549 0.92056 0.94473 0.95571 0.96584 0.97087 0.97869 0.98371 0.99468 1.00127 1.01405 1.03340 1.04500 1.04623 1.06028 1.06646 1.08195 1.09102 1.09347 1.10289 1.11578 1.12982 1.13275 1.14034 1.15662 1.19284 1.20210 1.20897 1.22693 1.24163 1.28460 1.29396 1.30714 1.33141 1.37850 1.38800 1.40681 1.42893 1.46855 1.47661 1.50863 1.53349 1.57508 1.57870 1.60341 1.61164 1.62712 1.65569 1.67966 1.70605 1.72975 1.75251 1.77473 1.79367 1.82457 1.86246 1.88664 1.91179 1.93082 1.93991 1.98429 1.99169 2.01046 2.01473 2.04327 2.06674 2.07546 2.08628 2.10388 2.13579 2.15198 2.15771 2.17130 2.18747 2.19117 2.20948 2.21629 2.23226 2.23853 2.24685 2.25112 2.25944 2.27148 2.29030 2.30728 2.31132 2.32378 2.33309 2.35308 2.35733 2.37747 2.41437 2.45091 2.45932 2.48004 2.48536 2.52324 2.53945 2.54552 2.55381 2.56282 2.57866 2.60464 2.63217 2.64642 2.65500 2.66485 2.69019 2.70814 2.72308 2.73044 2.73786 2.75913 2.80707 2.81446 2.81995 2.83256 2.85196 2.87850 2.90173 2.90713 2.91922 2.93700 2.94413 2.95807 3.01014 3.01485 3.03563 3.05328 3.06714 3.08033 3.09086 3.12207 3.19556 3.23814 3.25489 3.32728 3.33676 3.37156 3.38621 3.40114 3.40756 3.40964 3.48404 3.53441 3.55950 3.58715 3.63049 3.64808 3.65201 3.66261 3.68098 3.68834 3.69659 4.03320</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.25721 -0.25171 -0.23827 -0.22168 -0.19691 0.15064 0.15274 0.22457 0.24674 0.26775</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="253">0.00159 -0.01201 0.01025 0.00230 -0.00030 0.00076 0.00099 -0.01669 0.03622 -0.00852 -0.00387 0.02464 -0.01921 -0.00419 -0.00031 -0.00156 -0.00339 0.03078 -0.04527 -0.00645 -0.03027 0.07042 -0.06858 0.01819 0.05965 -0.06998 0.01967 -0.03617 0.04805 -0.03328 0.02300 0.06441 -0.01407 -0.03454 -0.06798 0.10875 -0.03386 -0.02376 0.15249 -0.03752 0.06298 0.13106 0.02615 -0.06986 -0.17091 0.29674 -0.08977 0.03817 -0.03140 0.05623 -0.00615 0.09093 -0.09347 -0.02126 0.01418 -0.01402 0.00095 0.14339 -0.66778 0.41764 -0.01393 0.04713 -0.07762 0.00689 0.05123 -0.11912 0.02408 -0.05926 0.03660 -0.07076 0.01938 0.05535 -0.00834 -0.02629 -0.04709 0.16594 -0.03879 -0.15079 0.35456 0.02948 0.05128 0.09689 0.01412 -0.06158 -0.14699 0.44623 -0.13255 0.10534 -0.10258 0.06204 0.00515 0.00077 0.00206 -0.00576 0.00426 0.00880 0.01202 0.00203 -0.00165 -0.00032 0.00967 0.00394 0.00270 -0.01042 0.00534 0.00373 0.02302 0.00135 -0.00666 0.00214 -0.00045 0.00253 -0.00092 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                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="253">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  H  1S|2S|3PX|3PY|3PZ|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  H  1S|2S|3PX|3PY|3PZ|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="253">1.99654 0.67262 0.75092 0.71112 0.60090 0.48553 0.20634 0.24750 0.42040 0.00381 0.00676 0.00354 0.01052 0.01069 1.99656 0.67439 0.73469 0.73068 0.58451 0.53220 0.20975 0.27337 0.43505 0.00262 0.00571 0.00511 0.00985 0.01272 1.99697 0.67943 0.78946 0.68860 0.52935 0.58436 0.16861 0.13679 0.31904 0.00317 0.00628 0.00492 0.00636 0.01197 1.99657 0.67867 0.74722 0.66873 0.60490 0.44481 0.15571 0.14851 0.37332 0.00468 0.00841 0.00806 0.01951 0.01595 1.99651 0.67121 0.73192 0.72656 0.61137 0.48754 0.21017 0.22789 0.44659 0.00262 0.00580 0.00507 0.00912 0.01114 1.99650 0.67231 0.72298 0.73585 0.60637 0.49672 0.26078 0.22258 0.41604 0.00464 0.00340 0.00661 0.01172 0.00924 0.53596 0.37363 0.00249 0.00648 0.00308 0.53439 0.38134 0.00462 0.00441 0.00342 0.53485 0.37719 0.00406 0.00481 0.00369 0.53585 0.36998 0.00696 0.00228 0.00289 1.99713 0.75396 0.95588 0.75920 0.79914 0.82350 0.57260 0.33656 0.39437 0.00719 0.00648 0.01173 0.00620 0.00842 1.99636 0.49315 0.50238 0.51549 0.51742 0.20101 0.15404 0.13051 0.16249 0.00980 0.00759 0.01344 0.01449 0.00689 1.99637 0.65821 0.69455 0.70616 0.68391 0.54089 0.29139 0.31132 0.26681 0.00913 0.00868 0.01178 0.00639 0.01193 0.52926 0.38754 0.00564 0.00280 0.00232 0.53129 0.34903 0.00340 0.00481 0.00251 0.52956 0.33644 0.00234 0.00384 0.00465 1.99645 0.65849 0.71675 0.68992 0.67793 0.54464 0.32091 0.28551 0.25811 0.00592 0.01290 0.01265 0.00446 0.01069 0.53231 0.36250 0.00360 0.00490 0.00229 0.52956 0.39252 0.00500 0.00250 0.00314 0.51644 0.31946 0.00482 0.00401 0.00368 0.51424 0.74427 0.00094 0.00234 0.00217 1.99658 0.64782 0.67458 0.67377 0.72024 0.62767 0.33459 0.33993 0.41906 0.00391 0.00127 0.00922 0.00810 0.00216 0.52198 0.39990 0.00373 0.00536 0.00336 0.52638 0.42850 0.00619 0.00255 0.00315 0.52545 0.42692 0.00271 0.00458 0.00466 1.99665 0.64786 0.68277 0.71391 0.66948 0.64061 0.34971 0.40942 0.33081 0.00531 0.00218 0.00785 0.00832 0.00127 0.52510 0.42422 0.00272 0.00512 0.00412 0.52581 0.42131 0.00615 0.00321 0.00260 0.52641 0.41795 0.00331 0.00317 0.00550</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H H H H N B C H H H C H H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.127197 -0.207205 0.074688 0.124950 -0.143518 -0.165745 0.078367 0.071815 0.075405 0.082038 -0.432369 0.274946 -0.197525 0.072456 0.108964 0.123162 -0.195327 0.094397 0.067279 0.151589 -0.263954 -0.458917 0.065666 0.033229 0.035677 -0.466150 0.038716 0.040913 0.043651</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">41 42 43 44 45 46 47 48 49 50</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">-0.257206 -0.251707 -0.238274 -0.221685 -0.196910 0.150642 0.152743 0.224573 0.246743 0.267747</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.082525 1.311335 1.177060 1.140775 1.423335 1.351887 1.331743 0.933747 0.975067 0.971725</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.675548918433D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.2140 -11.3074 -2.5065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">16.8322</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.5293 -108.8477 -86.0534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.8002 -5.7245 -5.9043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.3858 -2.7043 20.0901 -29.8002 -5.7245 -5.9043</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-470.3714 -758.8851 -45.4969 -184.9684 -332.3220 -35.4457 -120.3408 -240.5764 -29.7556 -7.5969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2960.0456 -5417.9099 -474.1989 -1207.1560 -216.3425 -1052.2961 5.4500 -158.5802 55.6071 -1561.7277 -548.6484 -980.0261 -3.8724 -66.4536 -321.0184</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-470.8399906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.134E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.556E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.9259304,-2.0105623,14.9364927,-22.1557194,-4.256051,-4.3897191</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H17B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5385846 1.021382 -0.7520575</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.45853675"
                        y3="0.71031919"
                        z3="0.64812054">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003176 0.000004379 0.000014583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000294 0.000003691 0.000006711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005231 0.000000068 0.000006498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005356 0.000001191 0.000001562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002427 0.000002749 0.000009601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002105 -0.000000385 0.000015987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000355 0.000004701 0.000018532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001668 0.000003516 0.000006017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003554 -0.000000036 0.000011129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002575 0.000004287 0.000020661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001084 -0.000003279 -0.000001279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005481 0.000002124 -0.000003721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006833 -0.000001608 -0.000006397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000489 -0.000000806 0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004181 -0.000004626 -0.000005752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007695 -0.000004788 0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004151 0.000004978 -0.000006107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004965 -0.000000528 -0.000011207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006883 0.000004585 -0.000005091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005785 0.000003695 -0.000008552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002292 -0.000001926 -0.000008992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003214 -0.000006784 -0.000004874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002011 -0.000009207 -0.000011488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002605 -0.000004591 -0.000018345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006873 -0.000005458 -0.000006836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001845 0.000008319 -0.000008094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001354 -0.000003689 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003778 -0.000002646 -0.000008644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007951 0.000002077 -0.000000577</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.88198913"
                        y3="1.0536319"
                        z3="0.8362976"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4431507"
                        y3="2.29350022"
                        z3="0.49113917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52227802"
                        y3="3.2282647"
                        z3="-0.06451613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.82671152"
                        y3="2.89593894"
                        z3="-0.25268976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3229962"
                        y3="1.64007194"
                        z3="0.09109146"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81505965"
                        y3="-0.27939927"
                        z3="0.92606904"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.54107122"
                        y3="0.29891386"
                        z3="1.25720983"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.51237622"
                        y3="3.62861451"
                        z3="-0.66832396"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.37244086"
                        y3="1.40570214"
                        z3="-0.07201478"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.97032777"
                        y3="4.52965664"
                        z3="-0.45692283"/>
                  <atom elementType="B"
                        id="a12"
                        x3="3.0687572"
                        y3="2.53479408"
                        z3="0.69369121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18607421"
                        y3="5.22997042"
                        z3="-1.44484668"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76525032"
                        y3="5.64937011"
                        z3="-1.05943031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77377091"
                        y3="6.0714075"
                        z3="-1.83080044"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.049876"
                        y3="4.56595445"
                        z3="-2.28114822"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.34007984"
                        y3="5.4007692"
                        z3="0.64249762"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.88107845"
                        y3="6.27258624"
                        z3="0.2543478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.45556873"
                        y3="5.76861135"
                        z3="1.19877481"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00036131"
                        y3="4.86550252"
                        z3="1.32528278"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24506687"
                        y3="3.43917375"
                        z3="1.53180595"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.78049398"
                        y3="2.97144206"
                        z3="-0.72695039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.36763883"
                        y3="3.89669159"
                        z3="-1.14683608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.86635803"
                        y3="3.11452036"
                        z3="-0.60843086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65317982"
                        y3="2.19218718"
                        z3="-1.49661884"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.82653705"
                        y3="1.20055476"
                        z3="1.29468538"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77640647"
                        y3="0.32583023"
                        z3="0.62373076"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.89644817"
                        y3="1.41226532"
                        z3="1.44002416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.44477776"
                        y3="0.86652761"
                        z3="2.27234907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4585,.7103,.6481;.882,1.0536,.8363;1.4432,2.2935,.4911;.5223,3.2283,-.0645;-.8267,2.8959,-.2527;-1.323,1.6401,.0911;-.8151,-.2794,.9261;1.5411,.2989,1.2572;-1.5124,3.6286,-.6683;-2.3724,1.4057,-.072;.9703,4.5297,-.4569;3.0688,2.5348,.6937;.1861,5.23,-1.4448;-.7653,5.6494,-1.0594;.7738,6.0714,-1.8308;-.0499,4.566,-2.2811;1.3401,5.4008,.6425;1.8811,6.2726,.2543;.4556,5.7686,1.1988;2.0004,4.8655,1.3253;3.2451,3.4392,1.5318;3.7805,2.9714,-.727;3.3676,3.8967,-1.1468;4.8664,3.1145,-.6084;3.6532,2.1922,-1.4966;3.8265,1.2006,1.2947;3.7764,.3258,.6237;4.8964,1.4123,1.44;3.4448,.8665,2.2723;</scalar>
               </formula>
            </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-IRENE3268</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me-H- DZ</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">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/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.458537"
                        y3="0.710319"
                        z3="0.648121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.881989"
                        y3="1.053632"
                        z3="0.836298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.443151"
                        y3="2.2935"
                        z3="0.491139">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.522278"
                        y3="3.228265"
                        z3="-0.064516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.826712"
                        y3="2.895939"
                        z3="-0.25269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.322996"
                        y3="1.640072"
                        z3="0.091091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81506"
                        y3="-0.279399"
                        z3="0.926069">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.541071"
                        y3="0.298914"
                        z3="1.25721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.512376"
                        y3="3.628615"
                        z3="-0.668324">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.372441"
                        y3="1.405702"
                        z3="-0.072015">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="0.970328"
                        y3="4.529657"
                        z3="-0.456923">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a12"
                        x3="3.068757"
                        y3="2.534794"
                        z3="0.693691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="0.186074"
                        y3="5.22997"
                        z3="-1.444847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76525"
                        y3="5.64937"
                        z3="-1.05943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.773771"
                        y3="6.071408"
                        z3="-1.8308">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.049876"
                        y3="4.565954"
                        z3="-2.281148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="1.34008"
                        y3="5.400769"
                        z3="0.642498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="1.881078"
                        y3="6.272586"
                        z3="0.254348">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.455569"
                        y3="5.768611"
                        z3="1.198775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.000361"
                        y3="4.865503"
                        z3="1.325283">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="3.245067"
                        y3="3.439174"
                        z3="1.531806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.780494"
                        y3="2.971442"
                        z3="-0.72695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="3.367639"
                        y3="3.896692"
                        z3="-1.146836">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="4.866358"
                        y3="3.11452"
                        z3="-0.608431">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65318"
                        y3="2.192187"
                        z3="-1.496619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="3.826537"
                        y3="1.200555"
                        z3="1.294685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="3.776406"
                        y3="0.32583"
                        z3="0.623731">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="4.896448"
                        y3="1.412265"
                        z3="1.440024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="3.444778"
                        y3="0.866528"
                        z3="2.272349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C10H17BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4585,.7103,.6481;.882,1.0536,.8363;1.4432,2.2935,.4911;.5223,3.2283,-.0645;-.8267,2.8959,-.2527;-1.323,1.6401,.0911;-.8151,-.2794,.9261;1.5411,.2989,1.2572;-1.5124,3.6286,-.6683;-2.3724,1.4057,-.072;.9703,4.5297,-.4569;3.0688,2.5348,.6937;.1861,5.23,-1.4448;-.7652,5.6494,-1.0594;.7738,6.0714,-1.8308;-.0499,4.566,-2.2811;1.3401,5.4008,.6425;1.8811,6.2726,.2543;.4556,5.7686,1.1988;2.0004,4.8655,1.3253;3.2451,3.4392,1.5318;3.7805,2.9714,-.7269;3.3676,3.8967,-1.1468;4.8664,3.1145,-.6084;3.6532,2.1922,-1.4966;3.8265,1.2006,1.2947;3.7764,.3258,.6237;4.8964,1.4123,1.44;3.4448,.8665,2.2723;</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_Me-H- DZ</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3965 1.3864 1.0881 1.404 1.0868 1.425 1.6559 1.402 1.4312 1.3934 1.0861 1.0876 1.4427 1.4506 1.2456 1.6479 1.6479 1.1088 1.0965 1.0936 1.097 1.1078 1.0903 1.0967 1.1016 1.1026 1.1036 1.1003 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.197 120.2461 120.5535 124.5841 117.619 117.7793 114.6365 119.4056 125.9121 121.2415 120.0723 118.6825 121.5477 119.9258 118.5249 118.7818 121.1585 120.0583 117.3194 114.711 111.4717 109.0917 110.9272 112.2142 109.0604 106.1042 109.2894 114.3283 108.7938 110.2549 106.9738 108.081 108.2039 109.5593 112.1155 109.523 107.9122 108.2458 109.3968 113.0176 111.5549 111.3852 107.6178 106.5892 106.3014 113.5245 109.8482 114.1972 106.081 106.4721 106.149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.4102 -178.8518 178.9201 0.4785 -0.5896 179.8442 -179.9178 0.516 1.0605 -176.6235 179.4999 1.8158 -0.7537 179.9633 176.7551 -2.5278 -116.8441 123.0012 0.4405 65.7552 -54.3995 -176.9602 -0.1721 179.3533 179.1205 -1.3541 156.8099 -69.4618 -22.4912 111.2371 0.8713 -179.5576 -178.6605 0.9106 75.0365 -165.4726 -46.9619 -60.1008 59.3901 177.9008 167.0074 -73.2111 48.4194 -56.6152 63.1663 -175.2032 59.7469 -178.8274 -60.2205 -60.4264 60.9993 179.6062 -176.0116 -54.5859 64.0211 62.9989 -178.4252 -59.3215 -177.9467 -59.3708 59.7329 -60.4844 58.0915 177.1952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00122 0.00203 0.00377 0.00555 0.00838 0.01012 0.01113 0.01442 0.01732 0.01769 0.02202 0.02288 0.02398 0.02620 0.02850 0.03128 0.03240 0.03778 0.03974 0.04180 0.04233 0.04442 0.05146 0.06285 0.06350 0.06499 0.06739 0.09813 0.10098 0.10380 0.10780 0.11193 0.11453 0.11998 0.12167 0.12468 0.12825 0.13017 0.13556 0.14567 0.14732 0.16282 0.16533 0.17076 0.17621 0.18050 0.18186 0.19021 0.19181 0.19752 0.20088 0.21221 0.22010 0.23781 0.25635 0.28729 0.30185 0.30577 0.32283 0.32429 0.32492 0.32975 0.33241 0.33486 0.33700 0.34134 0.34330 0.34729 0.35552 0.36043 0.36139 0.36311 0.37463 0.38569 0.39422 0.41066 0.46399 0.47822 0.50556 0.52536 0.64002</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.02 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">0.00013252 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.63905 2.61985 2.05616 2.65324 2.05377 2.69281 3.12911 2.64941 2.70459 2.63323 2.05251 2.05526 2.72638 2.74126 2.35377 3.11401 3.11411 2.09535 2.07213 2.06663 2.07303 2.09335 2.06030 2.07254 2.08181 2.08371 2.08542 2.07926 2.08139 2.08038 2.09869 2.10406 2.17440 2.05284 2.05564 2.00078 2.08402 2.19758 2.11606 2.09566 2.07140 2.12141 2.09310 2.06865 2.07313 2.11462 2.09541 2.04761 2.00208 1.94555 1.90401 1.93604 1.95851 1.90346 1.85187 1.90746 1.99541 1.89881 1.92431 1.86705 1.88637 1.88851 1.91217 1.95678 1.91154 1.88342 1.88925 1.90934 1.97253 1.94700 1.94404 1.87828 1.86033 1.85531 1.98138 1.91721 1.99312 1.85146 1.85829 1.85265 -0.00716 -3.12155 3.12275 0.00835 -0.01029 3.13887 -3.14016 0.00901 0.01851 -3.08266 3.13286 0.03169 -0.01316 3.14095 3.08496 -0.04412 -2.03931 2.14678 0.00769 1.14764 -0.94945 -3.08854 -0.00300 3.13031 3.12624 -0.02363 2.73685 -1.21234 -0.39255 1.94145 0.01521 -3.13387 -3.11821 0.01589 1.30963 -2.88804 -0.81964 -1.04896 1.03655 3.10495 2.91483 -1.27777 0.84508 -0.98812 1.10246 -3.05787 1.04278 -3.12113 -1.05105 -1.05464 1.06464 3.13472 -3.07198 -0.95270 1.11738 1.09954 -3.11411 -1.03536 -3.10576 -1.03622 1.04254 -1.05565 1.01389 3.09264</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00008 0.00001 -0.00001 0.00007 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00004 0.00003 -0.00006 -0.00011 -0.00006 -0.00011 0.00008 0.00011 0.00014 0.00016 -0.00002 -0.00006 -0.00005 -0.00007 -0.00011 -0.00010 -0.00005 -0.00005 -0.00007 -0.00008 -0.00012 -0.00011 -0.00009 -0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00010 0.00009 0.00010 0.00007 0.00006 0.00007 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00028 -0.00025 -0.00024 -0.00023 -0.00020 -0.00020 -0.00029 -0.00026 -0.00026 -0.00008 -0.00008 -0.00006 -0.00017 -0.00017 -0.00015 -0.00008 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00008 0.00001 -0.00001 0.00007 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00004 0.00003 -0.00006 -0.00011 -0.00006 -0.00011 0.00008 0.00011 0.00014 0.00016 -0.00002 -0.00006 -0.00005 -0.00007 -0.00011 -0.00010 -0.00005 -0.00005 -0.00007 -0.00008 -0.00012 -0.00011 -0.00009 -0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00010 0.00009 0.00010 0.00007 0.00006 0.00007 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00028 -0.00025 -0.00024 -0.00023 -0.00020 -0.00020 -0.00029 -0.00026 -0.00026 -0.00008 -0.00008 -0.00006 -0.00017 -0.00017 -0.00015 -0.00008 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.63905 2.61985 2.05616 2.65324 2.05377 2.69282 3.12912 2.64940 2.70460 2.63323 2.05251 2.05526 2.72639 2.74126 2.35375 3.11401 3.11410 2.09534 2.07213 2.06662 2.07303 2.09335 2.06030 2.07253 2.08181 2.08371 2.08543 2.07926 2.08140 2.08038 2.09868 2.10406 2.17442 2.05283 2.05563 2.00077 2.08402 2.19760 2.11606 2.09567 2.07139 2.12142 2.09310 2.06864 2.07312 2.11462 2.09541 2.04761 2.00211 1.94553 1.90393 1.93605 1.95850 1.90353 1.85189 1.90745 1.99539 1.89881 1.92431 1.86704 1.88638 1.88853 1.91217 1.95678 1.91154 1.88343 1.88923 1.90934 1.97254 1.94708 1.94401 1.87826 1.86031 1.85528 1.98138 1.91726 1.99314 1.85144 1.85826 1.85263 -0.00716 -3.12155 3.12274 0.00835 -0.01025 3.13891 -3.14012 0.00904 0.01845 -3.08277 3.13280 0.03158 -0.01307 3.14106 3.08509 -0.04396 -2.03933 2.14672 0.00764 1.14757 -0.94956 -3.08864 -0.00306 3.13025 3.12617 -0.02371 2.73673 -1.21244 -0.39264 1.94137 0.01519 -3.13388 -3.11823 0.01589 1.30974 -2.88796 -0.81954 -1.04889 1.03661 3.10503 2.91470 -1.27790 0.84496 -0.98823 1.10235 -3.05797 1.04250 -3.12137 -1.05129 -1.05487 1.06444 3.13452 -3.07228 -0.95296 1.11712 1.09945 -3.11419 -1.03542 -3.10593 -1.03638 1.04239 -1.05573 1.01381 3.09258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000002 0.000590 0.000133</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">-2.948961e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3965 1.3864 1.0881 1.404 1.0868 1.425 1.6559 1.402 1.4312 1.3934 1.0861 1.0876 1.4427 1.4506 1.2456 1.6479 1.6479 1.1088 1.0965 1.0936 1.097 1.1078 1.0903 1.0967 1.1016 1.1026 1.1036 1.1003 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.197 120.2461 120.5535 124.5841 117.619 117.7793 114.6365 119.4056 125.9121 121.2415 120.0723 118.6825 121.5477 119.9258 118.5249 118.7818 121.1585 120.0583 117.3194 114.711 111.4717 109.0917 110.9272 112.2142 109.0604 106.1042 109.2894 114.3283 108.7938 110.2549 106.9738 108.081 108.2039 109.5593 112.1155 109.523 107.9122 108.2458 109.3968 113.0176 111.5549 111.3852 107.6178 106.5892 106.3014 113.5245 109.8482 114.1972 106.081 106.4721 106.149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.4102 -178.8518 178.9201 0.4785 -0.5896 179.8442 -179.9178 0.516 1.0605 -176.6235 179.4999 1.8158 -0.7537 179.9633 176.7551 -2.5278 -116.8441 123.0012 0.4405 65.7552 -54.3995 -176.9602 -0.1721 179.3533 179.1205 -1.3541 156.8099 -69.4618 -22.4912 111.2371 0.8713 -179.5576 -178.6605 0.9106 75.0365 -165.4726 -46.9619 -60.1008 59.3901 177.9008 167.0074 -73.2111 48.4194 -56.6152 63.1663 -175.2032 59.7469 -178.8274 -60.2205 -60.4264 60.9993 179.6062 -176.0116 -54.5859 64.0211 62.9989 -178.4252 -59.3215 -177.9467 -59.3708 59.7329 -60.4844 58.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="435">0.000000 1.396526 0.000000 2.479419 1.404034 0.000000 2.794620 2.381152 1.424972 0.000000 2.392477 2.738548 2.463430 1.402007 0.000000 1.386366 2.400251 2.870292 2.439592 1.393444 0.000000 1.088075 2.159862 3.450868 3.882453 3.387090 2.153963 0.000000 2.130417 1.086810 2.138885 3.371349 3.825014 3.370670 2.448561 0.000000 3.370468 3.824579 3.444129 2.159787 1.086141 2.137026 4.277956 4.911021 0.000000 2.159903 3.397102 3.957786 3.420700 2.154699 1.087597 2.502234 4.278714 2.456956 0.000000 4.224939 3.709848 2.474425 1.431207 2.437231 3.729525 5.312936 4.600346 2.649601 4.591443 0.000000 3.971472 2.645020 1.655852 2.745967 4.025014 4.522295 4.801845 2.765961 4.902888 5.609616 3.115573 0.000000 5.022279 4.809337 3.735122 2.454622 2.809747 4.186140 6.080844 5.783809 2.460094 4.801635 1.442736 4.488561 0.000000 5.234886 5.237174 4.306177 2.917076 2.869842 4.208236 6.252599 6.270034 2.189661 4.644004 2.151512 5.241530 1.108810 0.000000 6.033647 5.683590 4.484647 3.356556 3.890447 5.265628 7.103341 6.591376 3.541900 5.895828 2.074408 4.914026 1.096524 1.772488 0.000000 4.859377 4.787823 3.883137 2.651458 2.739903 3.976072 5.860819 5.767038 2.370383 4.501308 2.090438 4.764573 1.093613 1.782735 1.774147 0.000000 5.023482 4.375501 3.112660 2.426612 3.430819 4.640998 6.081887 5.142684 3.604898 5.500354 1.450613 3.347351 2.391215 2.718598 2.624436 3.343142 0.000000 6.047121 5.345496 4.010109 3.349016 4.357862 5.634974 7.116803 6.066803 4.399710 6.471901 2.091214 3.946479 2.616744 3.019514 2.369482 3.615234 1.096998 0.000000 5.169635 4.748079 3.681367 2.837907 3.464569 4.629805 6.186057 5.576677 3.455206 5.352338 2.131037 4.188250 2.711364 2.569846 3.061252 3.716413 1.107751 1.782698 0.000000 4.875477 4.002527 2.760702 2.607071 3.789659 4.792842 5.878434 4.590132 4.224179 5.748396 2.085670 2.640564 3.331380 3.734958 3.594383 4.159272 1.090265 1.772291 1.793877 0.000000 4.684467 3.429093 2.375386 3.163275 4.478717 5.116603 5.538892 3.583328 5.244971 6.185761 3.212263 1.245562 4.628698 5.261380 4.933871 5.163807 2.875361 3.394199 3.649451 1.904300 0.000000 4.997287 3.810915 2.721492 3.334779 4.632166 5.337354 5.866818 4.011772 5.333834 6.382718 3.224590 1.647863 4.305366 5.286363 4.457427 4.430546 3.705758 3.932973 4.752652 3.311797 2.368002 0.000000 5.292869 4.265473 2.992798 3.116775 4.403814 5.350407 6.263516 4.696785 4.910742 6.348920 2.573660 2.309034 3.462484 4.490022 3.453310 3.662511 3.094343 3.133377 4.181642 2.986539 2.720197 1.096741 0.000000 5.976086 4.712717 3.688018 4.379476 5.708360 6.400893 6.793518 4.739809 6.399698 7.457078 4.147845 2.294117 5.203823 6.192243 5.194867 5.392031 4.384791 4.430537 5.455754 3.875451 2.704551 1.101644 1.774213 0.000000 4.868475 3.797144 2.974168 3.595403 4.702345 5.252426 5.651842 3.953360 5.425160 6.241487 3.707078 2.292681 4.609949 5.627235 4.842626 4.467984 4.496804 4.780783 5.502788 4.223926 3.300438 1.102650 1.763297 1.763910 0.000000 4.361219 2.983633 2.742398 4.108183 5.188586 5.306553 4.885751 2.457176 6.184891 6.351164 4.723239 1.647913 6.082285 6.813100 6.543183 6.256123 4.924390 5.531059 5.678007 4.094838 2.325027 2.687968 3.666165 2.892463 2.967283 0.000000 4.252431 2.992078 3.055059 4.414427 5.344368 5.292905 4.641042 2.323520 6.367811 6.281601 5.168563 2.320600 6.420287 7.197205 6.931970 6.407606 5.629480 6.252409 6.401758 4.924950 3.286310 2.970458 4.006626 3.237748 2.827429 1.103556 0.000000 5.458544 4.075412 3.688119 4.969392 6.149888 6.368124 5.978896 3.539990 7.101434 7.424490 5.360127 2.271021 6.714535 7.500344 7.028682 6.946870 5.402959 5.841319 6.225541 4.508362 2.616074 2.893469 3.898907 2.663596 3.282966 1.100297 1.761014 0.000000 4.230648 2.943661 3.035699 4.424901 5.360966 5.299804 4.612140 2.230872 6.391405 6.294981 5.195223 2.327373 6.593658 7.190318 7.145690 6.828814 5.257900 5.978541 5.841092 4.356039 2.684548 3.679561 4.569318 3.920874 4.000740 1.101427 1.766430 1.760097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0288492 0.9011543 0.5435644</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">-470.839990556</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=11111111111111111111111111111</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">Keep R1 ints in memory in canonical form, NReq=1110642314.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 1.04D-14 1.11D-09 XBig12= 6.96D+01 3.31D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 1.04D-14 1.11D-09 XBig12= 5.31D+00 3.40D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 1.04D-14 1.11D-09 XBig12= 8.89D-02 4.35D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 1.04D-14 1.11D-09 XBig12= 7.72D-04 3.23D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 1.04D-14 1.11D-09 XBig12= 4.25D-06 1.70D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 1.04D-14 1.11D-09 XBig12= 1.69D-08 1.20D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">62 vectors produced by pass  6 Test12= 1.04D-14 1.11D-09 XBig12= 6.68D-11 6.67D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  7 Test12= 1.04D-14 1.11D-09 XBig12= 2.65D-13 3.74D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.04D-14 1.11D-09 XBig12= 9.83D-16 2.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   597 with    90 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      148.15 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">41 42 43 44 45 46 47 48 49 50</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">-0.257206 -0.251707 -0.238274 -0.221685 -0.196910 0.150642 0.152744 0.224573 0.246743 0.267747</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.082525 1.311335 1.177060 1.140775 1.423335 1.351887 1.331743 0.933747 0.975067 0.971725</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.675548925762D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19331S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-23T23:17:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">12  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="253">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="253">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  H  1S|2S|3PX|3PY|3PZ|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  H  1S|2S|3PX|3PY|3PZ|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27  H  1S|2S|3PX|3PY|3PZ|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="253">1.99654 0.67262 0.75092 0.71112 0.60090 0.48553 0.20634 0.24750 0.42040 0.00381 0.00676 0.00354 0.01052 0.01069 1.99656 0.67439 0.73469 0.73068 0.58451 0.53220 0.20975 0.27337 0.43505 0.00262 0.00571 0.00511 0.00985 0.01272 1.99697 0.67943 0.78946 0.68860 0.52935 0.58436 0.16861 0.13679 0.31904 0.00317 0.00628 0.00492 0.00636 0.01197 1.99657 0.67867 0.74722 0.66873 0.60490 0.44481 0.15571 0.14851 0.37332 0.00468 0.00841 0.00806 0.01951 0.01595 1.99651 0.67121 0.73192 0.72656 0.61137 0.48754 0.21017 0.22789 0.44659 0.00262 0.00580 0.00507 0.00912 0.01114 1.99650 0.67231 0.72298 0.73585 0.60637 0.49672 0.26078 0.22258 0.41604 0.00464 0.00340 0.00661 0.01172 0.00924 0.53596 0.37363 0.00249 0.00648 0.00308 0.53439 0.38134 0.00462 0.00441 0.00342 0.53485 0.37719 0.00406 0.00481 0.00369 0.53585 0.36998 0.00696 0.00228 0.00289 1.99713 0.75396 0.95588 0.75920 0.79914 0.82350 0.57260 0.33656 0.39437 0.00719 0.00648 0.01173 0.00620 0.00842 1.99636 0.49315 0.50238 0.51549 0.51742 0.20101 0.15404 0.13051 0.16249 0.00980 0.00759 0.01344 0.01449 0.00689 1.99637 0.65821 0.69455 0.70616 0.68391 0.54089 0.29139 0.31132 0.26681 0.00913 0.00868 0.01178 0.00639 0.01193 0.52926 0.38754 0.00564 0.00280 0.00232 0.53129 0.34903 0.00340 0.00481 0.00251 0.52956 0.33644 0.00234 0.00384 0.00465 1.99645 0.65849 0.71675 0.68992 0.67793 0.54464 0.32091 0.28551 0.25811 0.00592 0.01290 0.01265 0.00446 0.01069 0.53231 0.36250 0.00360 0.00490 0.00229 0.52956 0.39252 0.00500 0.00250 0.00314 0.51644 0.31946 0.00482 0.00401 0.00368 0.51424 0.74427 0.00094 0.00234 0.00217 1.99658 0.64782 0.67458 0.67377 0.72024 0.62767 0.33459 0.33993 0.41906 0.00391 0.00127 0.00922 0.00810 0.00216 0.52198 0.39990 0.00373 0.00536 0.00336 0.52638 0.42850 0.00619 0.00255 0.00315 0.52545 0.42692 0.00271 0.00458 0.00466 1.99665 0.64786 0.68277 0.71391 0.66948 0.64061 0.34971 0.40942 0.33081 0.00531 0.00218 0.00785 0.00832 0.00127 0.52510 0.42422 0.00272 0.00512 0.00412 0.52581 0.42131 0.00615 0.00321 0.00260 0.52641 0.41795 0.00331 0.00317 0.00550</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H H H H N B C H H H C H H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.127197 -0.207205 0.074688 0.124951 -0.143518 -0.165745 0.078367 0.071815 0.075405 0.082038 -0.432369 0.274946 -0.197525 0.072457 0.108964 0.123162 -0.195327 0.094397 0.067279 0.151589 -0.263954 -0.458917 0.065666 0.033229 0.035677 -0.466150 0.038716 0.040913 0.043651</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 11 12 13 17 22 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">C C C C C C N B C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.048830 -0.135390 0.074688 0.124951 -0.068114 -0.083707 -0.432369 0.010992 0.107057 0.117938 -0.324345 -0.342870</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">171.411 7.845 168.277 12.913 -21.961 104.754</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">158.657 8.209 157.633 11.601 -17.875 107.379</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"
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                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001107 -0.000003369 -0.000001278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000005469 0.000002126 -0.000003723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000006858 -0.000001595 -0.000006415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000477 -0.000000810 0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000004173 -0.000004620 -0.000005754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000007689 -0.000004780 0.000003463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000004164 0.000004994 -0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000004970 -0.000000519 -0.000011211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000006879 0.000004584 -0.000005092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000005782 0.000003697 -0.000008557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000002292 -0.000001929 -0.000008995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000003224 -0.000006787 -0.000004864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000002009 -0.000009207 -0.000011489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000002600 -0.000004590 -0.000018346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000006873 -0.000005458 -0.000006839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000001845 0.000008327 -0.000008095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000001355 -0.000003696 -0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000003781 -0.000002648 -0.000008644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000007951 0.000002076 -0.000000573</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.88198913"
                        y3="1.0536319"
                        z3="0.8362976"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4431507"
                        y3="2.29350022"
                        z3="0.49113917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52227802"
                        y3="3.2282647"
                        z3="-0.06451613"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.82671152"
                        y3="2.89593894"
                        z3="-0.25268976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3229962"
                        y3="1.64007194"
                        z3="0.09109146"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81505965"
                        y3="-0.27939927"
                        z3="0.92606904"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.54107122"
                        y3="0.29891386"
                        z3="1.25720983"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.51237622"
                        y3="3.62861451"
                        z3="-0.66832396"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.37244086"
                        y3="1.40570214"
                        z3="-0.07201478"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.97032777"
                        y3="4.52965664"
                        z3="-0.45692283"/>
                  <atom elementType="B"
                        id="a12"
                        x3="3.0687572"
                        y3="2.53479408"
                        z3="0.69369121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18607421"
                        y3="5.22997042"
                        z3="-1.44484668"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76525032"
                        y3="5.64937011"
                        z3="-1.05943031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77377091"
                        y3="6.0714075"
                        z3="-1.83080044"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.049876"
                        y3="4.56595445"
                        z3="-2.28114822"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.34007984"
                        y3="5.4007692"
                        z3="0.64249762"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.88107845"
                        y3="6.27258624"
                        z3="0.2543478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.45556873"
                        y3="5.76861135"
                        z3="1.19877481"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00036131"
                        y3="4.86550252"
                        z3="1.32528278"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24506687"
                        y3="3.43917375"
                        z3="1.53180595"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.78049398"
                        y3="2.97144206"
                        z3="-0.72695039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.36763883"
                        y3="3.89669159"
                        z3="-1.14683608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.86635803"
                        y3="3.11452036"
                        z3="-0.60843086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65317982"
                        y3="2.19218718"
                        z3="-1.49661884"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.82653705"
                        y3="1.20055476"
                        z3="1.29468538"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77640647"
                        y3="0.32583023"
                        z3="0.62373076"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.89644817"
                        y3="1.41226532"
                        z3="1.44002416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.44477776"
                        y3="0.86652761"
                        z3="2.27234907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4585,.7103,.6481;.882,1.0536,.8363;1.4432,2.2935,.4911;.5223,3.2283,-.0645;-.8267,2.8959,-.2527;-1.323,1.6401,.0911;-.8151,-.2794,.9261;1.5411,.2989,1.2572;-1.5124,3.6286,-.6683;-2.3724,1.4057,-.072;.9703,4.5297,-.4569;3.0688,2.5348,.6937;.1861,5.23,-1.4448;-.7653,5.6494,-1.0594;.7738,6.0714,-1.8308;-.0499,4.566,-2.2811;1.3401,5.4008,.6425;1.8811,6.2726,.2543;.4556,5.7686,1.1988;2.0004,4.8655,1.3253;3.2451,3.4392,1.5318;3.7805,2.9714,-.727;3.3676,3.8967,-1.1468;4.8664,3.1145,-.6084;3.6532,2.1922,-1.4966;3.8265,1.2006,1.2947;3.7764,.3258,.6237;4.8964,1.4123,1.44;3.4448,.8665,2.2723;</scalar>
               </formula>
            </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-IRENE3268</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me-H-</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">WB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(Solvent=toluene,PCM)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=4,ReadFC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.458537"
                        y3="0.710319"
                        z3="0.648121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.881989"
                        y3="1.053632"
                        z3="0.836298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.443151"
                        y3="2.2935"
                        z3="0.491139">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.522278"
                        y3="3.228265"
                        z3="-0.064516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.826712"
                        y3="2.895939"
                        z3="-0.25269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.322996"
                        y3="1.640072"
                        z3="0.091091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81506"
                        y3="-0.279399"
                        z3="0.926069">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.541071"
                        y3="0.298914"
                        z3="1.25721">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.512376"
                        y3="3.628615"
                        z3="-0.668324">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.372441"
                        y3="1.405702"
                        z3="-0.072015">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="0.970328"
                        y3="4.529657"
                        z3="-0.456923">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a12"
                        x3="3.068757"
                        y3="2.534794"
                        z3="0.693691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="0.186074"
                        y3="5.22997"
                        z3="-1.444847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.76525"
                        y3="5.64937"
                        z3="-1.05943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.773771"
                        y3="6.071408"
                        z3="-1.8308">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.049876"
                        y3="4.565954"
                        z3="-2.281148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="1.34008"
                        y3="5.400769"
                        z3="0.642498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="1.881078"
                        y3="6.272586"
                        z3="0.254348">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.455569"
                        y3="5.768611"
                        z3="1.198775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.000361"
                        y3="4.865503"
                        z3="1.325283">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="3.245067"
                        y3="3.439174"
                        z3="1.531806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.780494"
                        y3="2.971442"
                        z3="-0.72695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="3.367639"
                        y3="3.896692"
                        z3="-1.146836">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="4.866358"
                        y3="3.11452"
                        z3="-0.608431">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65318"
                        y3="2.192187"
                        z3="-1.496619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="3.826537"
                        y3="1.200555"
                        z3="1.294685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="3.776406"
                        y3="0.32583"
                        z3="0.623731">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="4.896448"
                        y3="1.412265"
                        z3="1.440024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="3.444778"
                        y3="0.866528"
                        z3="2.272349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C10H17BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4585,.7103,.6481;.882,1.0536,.8363;1.4432,2.2935,.4911;.5223,3.2283,-.0645;-.8267,2.8959,-.2527;-1.323,1.6401,.0911;-.8151,-.2794,.9261;1.5411,.2989,1.2572;-1.5124,3.6286,-.6683;-2.3724,1.4057,-.072;.9703,4.5297,-.4569;3.0688,2.5348,.6937;.1861,5.23,-1.4448;-.7652,5.6494,-1.0594;.7738,6.0714,-1.8308;-.0499,4.566,-2.2811;1.3401,5.4008,.6425;1.8811,6.2726,.2543;.4556,5.7686,1.1988;2.0004,4.8655,1.3253;3.2451,3.4392,1.5318;3.7805,2.9714,-.7269;3.3676,3.8967,-1.1468;4.8664,3.1145,-.6084;3.6532,2.1922,-1.4966;3.8265,1.2006,1.2947;3.7764,.3258,.6237;4.8964,1.4123,1.44;3.4448,.8665,2.2723;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Me_Me-H-_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_Me-H-.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Me_Me-H-.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 174</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="81">0.00158 0.00165 0.00385 0.00596 0.00739 0.01082 0.01282 0.01671 0.01728 0.01957 0.02178 0.02358 0.02489 0.02631 0.02835 0.02965 0.03209 0.03684 0.04045 0.04085 0.04204 0.04475 0.04542 0.06284 0.06344 0.06495 0.06922 0.10004 0.10093 0.10403 0.10838 0.11215 0.11388 0.12059 0.12114 0.12453 0.12850 0.13017 0.13586 0.14755 0.14884 0.16442 0.16642 0.17194 0.17574 0.18147 0.18351 0.19168 0.19240 0.19766 0.19902 0.21311 0.21981 0.23707 0.25807 0.29250 0.30230 0.30584 0.32264 0.32433 0.32520 0.32918 0.33218 0.33491 0.33818 0.34132 0.34378 0.34750 0.35660 0.36133 0.36221 0.36679 0.37497 0.38671 0.39628 0.41172 0.46429 0.47858 0.50866 0.54158 0.63243</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.87950528e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.63708 2.61546 2.05317 2.64983 2.05062 2.69397 3.13023 2.64871 2.69300 2.63047 2.04864 2.05251 2.72476 2.73908 2.35159 3.11278 3.11089 2.09314 2.06873 2.06426 2.07032 2.09136 2.05610 2.07086 2.08000 2.08331 2.08365 2.07792 2.07926 2.07872 2.09872 2.10564 2.17474 2.05079 2.05725 2.00362 2.07566 2.20235 2.11025 2.10223 2.07046 2.12393 2.09441 2.06481 2.07461 2.11450 2.09404 2.05583 2.01723 1.94685 1.90956 1.93676 1.96024 1.90761 1.85236 1.89494 1.98819 1.89556 1.92881 1.87062 1.89026 1.88719 1.91258 1.94930 1.91939 1.88635 1.88932 1.90566 1.98490 1.93995 1.93142 1.87968 1.86137 1.86046 1.97141 1.91182 1.99515 1.85703 1.86465 1.85526 -0.00533 -3.11522 3.12042 0.01053 -0.01738 3.13355 3.14012 0.00786 0.02798 -3.05748 3.13777 0.05230 -0.02886 3.13686 3.05186 -0.06561 -1.99532 2.18156 0.05691 1.20941 -0.89689 -3.02155 0.00840 3.14144 3.12630 -0.02384 2.78167 -1.13766 -0.33635 2.02751 0.01583 -3.13498 -3.11735 0.01502 1.29609 -2.90397 -0.83652 -1.09713 0.98600 3.05345 2.86566 -1.32779 0.79084 -1.00661 1.08313 -3.08142 1.06478 -3.09361 -1.02987 -1.04268 1.08212 -3.13732 -3.05600 -0.93120 1.13254 1.08510 -3.13157 -1.05199 -3.11215 -1.04564 1.03394 -1.06323 1.00328 3.08287</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00007 0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00008 -0.00007 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00008 0.00004 -0.00002 -0.00001 -0.00006 0.00000 0.00002 0.00002 0.00002 -0.00000 0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00006 0.00001 0.00006 -0.00005 -0.00000 -0.00010 -0.00005 0.00036 0.00035 0.00046 0.00041 0.00039 0.00051 0.00004 0.00004 -0.00000 -0.00001 -0.00000 0.00019 0.00004 0.00024 0.00000 -0.00001 0.00001 -0.00000 0.00009 0.00011 0.00009 -0.00011 -0.00009 -0.00011 -0.00024 -0.00024 -0.00022 -0.00007 -0.00006 -0.00005 -0.00027 -0.00017 -0.00021 -0.00028 -0.00018 -0.00022 -0.00035 -0.00025 -0.00029 -0.00016 -0.00017 -0.00016 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00000 -0.00001 -0.00002 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00005 -0.00000 0.00004 -0.00005 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00000 0.00003 0.00001 0.00005 0.00002 0.00000 0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00009 0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00006 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00008 0.00006 -0.00001 0.00002 -0.00007 0.00003 -0.00002 0.00002 0.00003 0.00001 0.00006 0.00005 0.00003 0.00002 -0.00006 -0.00004 -0.00002 -0.00001 -0.00000 0.00004 0.00001 0.00005 -0.00006 -0.00001 -0.00011 -0.00006 0.00036 0.00038 0.00041 0.00041 0.00043 0.00046 0.00007 0.00006 0.00002 0.00001 -0.00004 0.00021 0.00001 0.00027 -0.00001 -0.00003 -0.00000 -0.00002 0.00011 0.00013 0.00010 -0.00015 -0.00014 -0.00016 -0.00027 -0.00026 -0.00026 -0.00003 -0.00002 -0.00002 -0.00029 -0.00021 -0.00021 -0.00025 -0.00016 -0.00017 -0.00033 -0.00024 -0.00025 -0.00016 -0.00015 -0.00013 -0.00016 -0.00015 -0.00013 -0.00011 -0.00010 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.63708 2.61545 2.05316 2.64982 2.05062 2.69396 3.13022 2.64870 2.69295 2.63046 2.04863 2.05250 2.72475 2.73907 2.35159 3.11279 3.11089 2.09314 2.06872 2.06425 2.07032 2.09135 2.05610 2.07086 2.07999 2.08330 2.08364 2.07792 2.07926 2.07872 2.09872 2.10564 2.17473 2.05079 2.05725 2.00363 2.07567 2.20233 2.11024 2.10224 2.07046 2.12393 2.09440 2.06482 2.07462 2.11450 2.09403 2.05588 2.01732 1.94690 1.90954 1.93673 1.96023 1.90762 1.85242 1.89494 1.98819 1.89555 1.92881 1.87064 1.89027 1.88717 1.91257 1.94929 1.91941 1.88637 1.88931 1.90566 1.98489 1.93998 1.93134 1.87974 1.86136 1.86048 1.97134 1.91185 1.99513 1.85706 1.86468 1.85527 -0.00526 -3.11517 3.12045 0.01055 -0.01744 3.13351 3.14010 0.00785 0.02798 -3.05744 3.13778 0.05236 -0.02892 3.13685 3.05175 -0.06567 -1.99496 2.18194 0.05732 1.20982 -0.89646 -3.02109 0.00847 3.14151 3.12632 -0.02383 2.78162 -1.13744 -0.33634 2.02778 0.01582 -3.13501 -3.11735 0.01500 1.29621 -2.90384 -0.83641 -1.09728 0.98586 3.05329 2.86539 -1.32805 0.79058 -1.00664 1.08311 -3.08145 1.06448 -3.09381 -1.03008 -1.04293 1.08196 -3.13749 -3.05633 -0.93144 1.13229 1.08494 -3.13172 -1.05212 -3.11231 -1.04579 1.03381 -1.06334 1.00318 3.08278</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000003 0.001351 0.000343</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">-5.525463e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3955 1.384 1.0865 1.4022 1.0851 1.4256 1.6564 1.4016 1.4251 1.392 1.0841 1.0861 1.4419 1.4495 1.2444 1.6472 1.6462 1.1076 1.0947 1.0924 1.0956 1.1067 1.088 1.0959 1.1007 1.1024 1.1026 1.0996 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.102 120.2477 120.6441 124.6033 117.5014 117.8716 114.7992 118.9264 126.1855 120.9084 120.4491 118.6285 121.6925 120.0006 118.3051 118.8666 121.1518 119.9794 117.7902 115.5789 111.5462 109.4099 110.9682 112.3133 109.2981 106.1323 108.5723 113.915 108.6076 110.5124 107.1785 108.3039 108.1277 109.5826 111.6866 109.9731 108.0802 108.25 109.1862 113.7265 111.1508 110.6624 107.6979 106.6485 106.5966 112.9534 109.5395 114.3138 106.4002 106.8364 106.2985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.3053 -178.4889 178.7871 0.6035 -0.9959 179.539 179.9155 0.4503 1.6033 -175.1808 179.7808 2.9967 -1.6535 179.7286 174.8589 -3.7591 -114.3235 124.9942 3.2605 69.294 -51.3883 -173.122 0.4812 179.9915 179.1238 -1.3659 159.3778 -65.183 -19.2712 116.168 0.9071 -179.6213 -178.6112 0.8604 74.2605 -166.385 -47.9288 -62.8611 56.4934 174.9496 164.1902 -76.0766 45.3119 -57.6743 62.0589 -176.5526 61.0074 -177.2506 -59.007 -59.7411 62.001 -179.7555 -175.0959 -53.3538 64.8897 62.1716 -179.4259 -60.2745 -178.3132 -59.9107 59.2407 -60.9186 57.4839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">12</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">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">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">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.396526 0.000000 2.479419 1.404034 0.000000 2.794620 2.381152 1.424972 0.000000 2.392477 2.738548 2.463430 1.402007 0.000000 1.386366 2.400251 2.870292 2.439592 1.393444 0.000000 1.088075 2.159862 3.450868 3.882453 3.387090 2.153963 0.000000 2.130417 1.086810 2.138885 3.371349 3.825014 3.370670 2.448561 0.000000 3.370468 3.824579 3.444129 2.159787 1.086141 2.137026 4.277956 4.911021 0.000000 2.159903 3.397102 3.957786 3.420700 2.154699 1.087597 2.502234 4.278714 2.456956 0.000000 4.224939 3.709848 2.474425 1.431207 2.437231 3.729525 5.312936 4.600346 2.649601 4.591443 0.000000 3.971472 2.645020 1.655852 2.745967 4.025014 4.522295 4.801845 2.765961 4.902888 5.609616 3.115573 0.000000 5.022279 4.809337 3.735122 2.454622 2.809747 4.186140 6.080844 5.783809 2.460094 4.801635 1.442736 4.488561 0.000000 5.234886 5.237174 4.306177 2.917076 2.869842 4.208236 6.252599 6.270034 2.189661 4.644004 2.151512 5.241530 1.108810 0.000000 6.033647 5.683590 4.484647 3.356556 3.890447 5.265628 7.103341 6.591376 3.541900 5.895828 2.074408 4.914026 1.096524 1.772488 0.000000 4.859377 4.787823 3.883137 2.651458 2.739903 3.976072 5.860819 5.767038 2.370383 4.501308 2.090438 4.764573 1.093613 1.782735 1.774147 0.000000 5.023482 4.375501 3.112660 2.426612 3.430819 4.640998 6.081887 5.142684 3.604898 5.500354 1.450613 3.347351 2.391215 2.718598 2.624436 3.343142 0.000000 6.047121 5.345496 4.010109 3.349016 4.357862 5.634974 7.116803 6.066803 4.399710 6.471901 2.091214 3.946479 2.616744 3.019514 2.369482 3.615234 1.096998 0.000000 5.169635 4.748079 3.681367 2.837907 3.464569 4.629805 6.186057 5.576677 3.455206 5.352338 2.131037 4.188250 2.711364 2.569846 3.061252 3.716413 1.107751 1.782698 0.000000 4.875477 4.002527 2.760702 2.607071 3.789659 4.792842 5.878434 4.590132 4.224179 5.748396 2.085670 2.640564 3.331380 3.734958 3.594383 4.159272 1.090265 1.772291 1.793877 0.000000 4.684467 3.429093 2.375386 3.163275 4.478717 5.116603 5.538892 3.583328 5.244971 6.185761 3.212263 1.245562 4.628698 5.261380 4.933871 5.163807 2.875361 3.394199 3.649451 1.904300 0.000000 4.997287 3.810915 2.721492 3.334779 4.632166 5.337354 5.866818 4.011772 5.333834 6.382718 3.224590 1.647863 4.305366 5.286363 4.457427 4.430546 3.705758 3.932973 4.752652 3.311797 2.368002 0.000000 5.292869 4.265473 2.992798 3.116775 4.403814 5.350407 6.263516 4.696785 4.910742 6.348920 2.573660 2.309034 3.462484 4.490022 3.453310 3.662511 3.094343 3.133377 4.181642 2.986539 2.720197 1.096741 0.000000 5.976086 4.712717 3.688018 4.379476 5.708360 6.400893 6.793518 4.739809 6.399698 7.457078 4.147845 2.294117 5.203823 6.192243 5.194867 5.392031 4.384791 4.430537 5.455754 3.875451 2.704551 1.101644 1.774213 0.000000 4.868475 3.797144 2.974168 3.595403 4.702345 5.252426 5.651842 3.953360 5.425160 6.241487 3.707078 2.292681 4.609949 5.627235 4.842626 4.467984 4.496804 4.780783 5.502788 4.223926 3.300438 1.102650 1.763297 1.763910 0.000000 4.361219 2.983633 2.742398 4.108183 5.188586 5.306553 4.885751 2.457176 6.184891 6.351164 4.723239 1.647913 6.082285 6.813100 6.543183 6.256123 4.924390 5.531059 5.678007 4.094838 2.325027 2.687968 3.666165 2.892463 2.967283 0.000000 4.252431 2.992078 3.055059 4.414427 5.344368 5.292905 4.641042 2.323520 6.367811 6.281601 5.168563 2.320600 6.420287 7.197205 6.931970 6.407606 5.629480 6.252409 6.401758 4.924950 3.286310 2.970458 4.006626 3.237748 2.827429 1.103556 0.000000 5.458544 4.075412 3.688119 4.969392 6.149888 6.368124 5.978896 3.539990 7.101434 7.424490 5.360127 2.271021 6.714535 7.500344 7.028682 6.946870 5.402959 5.841319 6.225541 4.508362 2.616074 2.893469 3.898907 2.663596 3.282966 1.100297 1.761014 0.000000 4.230648 2.943661 3.035699 4.424901 5.360966 5.299804 4.612140 2.230872 6.391405 6.294981 5.195223 2.327373 6.593658 7.190318 7.145690 6.828814 5.257900 5.978541 5.841092 4.356039 2.684548 3.679561 4.569318 3.920874 4.000740 1.101427 1.766430 1.760097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0288492 0.9011543 0.5435644</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.458685"
                                 y3="0.709443"
                                 z3="0.665112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.873182"
                                 y3="1.068519"
                                 z3="0.87623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.430909"
                                 y3="2.304512"
                                 z3="0.519134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.514995"
                                 y3="3.227212"
                                 z3="-0.065691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.823595"
                                 y3="2.8730"
                                 z3="-0.283167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.314649"
                                 y3="1.618934"
                                 z3="0.068687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.811782"
                                 y3="-0.276992"
                                 z3="0.952744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.527407"
                                 y3="0.326778"
                                 z3="1.322713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.507539"
                                 y3="3.586345"
                                 z3="-0.728829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.355648"
                                 y3="1.371718"
                                 z3="-0.118147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.952704"
                                 y3="4.522214"
                                 z3="-0.468453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="3.057695"
                                 y3="2.538914"
                                 z3="0.725113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.152842"
                                 y3="5.231401"
                                 z3="-1.436077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.790589"
                                 y3="5.641101"
                                 z3="-1.025029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.733932"
                                 y3="6.07742"
                                 z3="-1.816875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.093739"
                                 y3="4.581643"
                                 z3="-2.278847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.391613"
                                 y3="5.39544"
                                 z3="0.601954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.959353"
                                 y3="6.233428"
                                 z3="0.182767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.536009"
                                 y3="5.809588"
                                 z3="1.168707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.041637"
                                 y3="4.85041"
                                 z3="1.283309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.243181"
                                 y3="3.412531"
                                 z3="1.591679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.768388"
                                 y3="3.010438"
                                 z3="-0.684105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.380391"
                                 y3="3.956296"
                                 z3="-1.078702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.856877"
                                 y3="3.119895"
                                 z3="-0.562766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.613751"
                                 y3="2.253125"
                                 z3="-1.470192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.820196"
                                 y3="1.185358"
                                 z3="1.269624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.750965"
                                 y3="0.339979"
                                 z3="0.565131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.89192"
                                 y3="1.394137"
                                 z3="1.399688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.456446"
                                 y3="0.820588"
                                 z3="2.241877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H17BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.92469999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4587,.7094,.6651;.8732,1.0685,.8762;1.4309,2.3045,.5191;.515,3.2272,-.0657;-.8236,2.873,-.2832;-1.3146,1.6189,.0687;-.8118,-.277,.9527;1.5274,.3268,1.3227;-1.5075,3.5863,-.7288;-2.3556,1.3717,-.1181;.9527,4.5222,-.4685;3.0577,2.5389,.7251;.1528,5.2314,-1.4361;-.7906,5.6411,-1.025;.7339,6.0774,-1.8169;-.0937,4.5816,-2.2788;1.3916,5.3954,.602;1.9594,6.2334,.1828;.536,5.8096,1.1687;2.0416,4.8504,1.2833;3.2432,3.4125,1.5917;3.7684,3.0104,-.6841;3.3804,3.9563,-1.0787;4.8569,3.1199,-.5628;3.6138,2.2531,-1.4702;3.8202,1.1854,1.2696;3.751,.34,.5651;4.8919,1.3941,1.3997;3.4564,.8206,2.2419;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.395485 0.000000 2.477119 1.402232 0.000000 2.796657 2.382324 1.425585 0.000000 2.390266 2.734850 2.459604 1.401637 0.000000 1.384042 2.396182 2.865486 2.439717 1.391983 0.000000 1.086492 2.157629 3.447005 3.882911 3.383795 2.151504 0.000000 2.126836 1.085144 2.136933 3.371226 3.819595 3.364451 2.444017 0.000000 3.364481 3.818834 3.440201 2.158558 1.084092 2.131653 4.270497 4.903519 0.000000 2.156519 3.392059 3.951487 3.418509 2.151341 1.086140 2.499715 4.271545 2.448835 0.000000 4.220689 3.707089 2.474310 1.425074 2.430942 3.722694 5.307127 4.597852 2.645080 4.581871 0.000000 3.964278 2.637611 1.656444 2.750355 4.024010 4.516045 4.791033 2.755441 4.904328 5.601582 3.128749 0.000000 5.023651 4.816144 3.744728 2.454768 2.800837 4.179446 6.081066 5.792727 2.441982 4.788175 1.441881 4.512029 0.000000 5.223791 5.224119 4.295616 2.907187 2.865978 4.201033 6.239861 6.255160 2.196309 4.636753 2.144937 5.243649 1.107644 0.000000 6.033057 5.688698 4.491942 3.352351 3.878976 5.256436 7.102012 6.599735 3.523278 5.880035 2.069968 4.937875 1.094723 1.772444 0.000000 4.877912 4.819906 3.916449 2.665164 2.726700 3.972303 5.879210 5.805448 2.322070 4.482018 2.091913 4.809164 1.092360 1.783286 1.770820 0.000000 5.038468 4.366491 3.092288 2.432164 3.471785 4.676562 6.095449 5.121452 3.667273 5.545345 1.449461 3.309191 2.390614 2.733026 2.597764 3.341789 0.000000 6.049295 5.323245 3.978539 3.344433 4.387980 5.659122 7.117417 6.031133 4.456164 6.507381 2.089421 3.892291 2.624538 3.061341 2.350440 3.605985 1.095568 0.000000 5.220585 4.762034 3.675371 2.862315 3.546832 4.711324 6.237760 5.573850 3.566448 5.450906 2.123973 4.153672 2.695555 2.569189 3.004099 3.713498 1.106700 1.782590 0.000000 4.876616 3.979158 2.727371 2.604843 3.817532 4.814811 5.877204 4.552937 4.271208 5.779403 2.088578 2.585918 3.332831 3.738332 3.581451 4.161854 1.088042 1.769379 1.788875 0.000000 4.676433 3.409275 2.379578 3.197533 4.510522 5.129358 5.519379 3.540918 5.290020 6.199622 3.274420 1.244407 4.693164 5.299527 5.001620 5.242407 2.887869 3.404512 3.640544 1.899024 0.000000 4.998311 3.819412 2.722117 3.318733 4.611501 5.323556 5.870641 4.031296 5.307455 6.364710 3.203131 1.647214 4.309328 5.274551 4.460658 4.464069 3.604337 3.796279 4.660089 3.199669 2.369961 0.000000 5.321790 4.295010 3.013627 3.125419 4.413604 5.368721 6.294586 4.730089 4.914381 6.364342 2.566385 2.316647 3.488651 4.498725 3.470996 3.728402 2.975060 2.965802 4.071370 2.858461 2.728634 1.095854 0.000000 5.964325 4.706238 3.684103 4.371560 5.692705 6.382739 6.780067 4.737289 6.383647 7.434671 4.149453 2.287625 5.229635 6.201939 5.226703 5.439691 4.306128 4.318050 5.376091 3.785268 2.707635 1.100688 1.773631 0.000000 4.850486 3.797328 2.953787 3.538892 4.635009 5.201872 5.644241 3.982959 5.343660 6.183739 3.637776 2.282595 4.566091 5.574474 4.799873 4.452123 4.371022 4.616505 5.393025 4.098683 3.294936 1.102438 1.763097 1.766373 0.000000 4.347500 2.975450 2.743070 4.108112 5.179198 5.291208 4.867659 2.448849 6.176028 6.332590 4.730542 1.646211 6.094323 6.810170 6.556201 6.280548 4.905975 5.488807 5.672704 4.073826 2.323137 2.674071 3.658710 2.859159 2.947768 0.000000 4.227014 2.984826 3.040422 4.382414 5.297395 5.248107 4.620558 2.349109 6.313880 6.230736 5.137086 2.311175 6.393538 7.159344 6.906132 6.392314 5.579031 6.171613 6.373136 4.876635 3.279058 2.948261 3.989644 3.197362 2.796694 1.102619 0.000000 5.444023 4.065746 3.685480 4.966385 6.138905 6.351662 5.960256 3.530599 7.091505 7.404835 5.365840 2.264939 6.724956 7.497124 7.040475 6.967684 5.375776 5.787882 6.206732 4.481460 2.613259 2.866522 3.871924 2.613560 3.256960 1.099590 1.763381 0.000000 4.222179 2.932527 3.045107 4.446217 5.376523 5.303156 4.591767 2.193150 6.412150 6.297135 5.226534 2.326418 6.625438 7.207450 7.177732 6.869229 5.280356 5.981643 5.879691 4.377214 2.680748 3.667986 4.567789 3.887678 3.982005 1.100294 1.768956 1.760349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0308018 0.9081975 0.5427507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.21764 -10.21619 -10.20574 -10.18810 -10.15175 -10.14633 -6.68012 -0.97590 -0.87580 -0.77310 -0.77263 -0.74846 -0.69561 -0.67848 -0.66146 -0.62098 -0.59725 -0.54617 -0.49683 -0.49349 -0.49097 -0.46698 -0.44893 -0.43715 -0.42073 -0.41443 -0.40858 -0.39536 -0.39022 -0.38005 -0.37638 -0.36140 -0.35677 -0.34911 -0.28836 -0.27080 -0.26629 -0.25299 -0.23524 -0.20995</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="336">0.07540 0.08480 0.09027 0.09689 0.10136 0.10546 0.11340 0.11760 0.12022 0.12501 0.12573 0.13031 0.13397 0.14056 0.14598 0.15086 0.15682 0.16243 0.16528 0.17432 0.18280 0.18639 0.19350 0.19784 0.20408 0.20878 0.21128 0.21214 0.21729 0.22639 0.22801 0.23098 0.23362 0.23509 0.24048 0.24059 0.24610 0.24980 0.25323 0.25762 0.26118 0.26551 0.27108 0.27803 0.28212 0.28410 0.29121 0.29274 0.29444 0.29752 0.30112 0.30696 0.30898 0.31216 0.31644 0.32215 0.32870 0.33341 0.33606 0.34701 0.35287 0.35646 0.36061 0.36256 0.37053 0.37452 0.37511 0.38437 0.39213 0.39524 0.40616 0.40975 0.41659 0.42313 0.42417 0.42974 0.43698 0.44133 0.44671 0.45093 0.45716 0.46113 0.47085 0.48022 0.49077 0.49785 0.50210 0.51045 0.52426 0.53326 0.54563 0.55633 0.57628 0.58723 0.60422 0.60843 0.63320 0.63840 0.64939 0.66183 0.68031 0.68818 0.69517 0.70156 0.71091 0.72050 0.72328 0.72807 0.73510 0.74770 0.75372 0.76312 0.76865 0.78492 0.78782 0.79556 0.80122 0.81146 0.82748 0.82822 0.83478 0.83792 0.84622 0.85014 0.85629 0.86397 0.87226 0.87833 0.88840 0.89870 0.90298 0.91684 0.91956 0.92641 0.94253 0.94607 0.95078 0.95468 0.97203 0.99101 1.00922 1.01348 1.01904 1.02933 1.05107 1.05735 1.06500 1.07832 1.08850 1.10123 1.11175 1.11969 1.13884 1.14844 1.17144 1.20377 1.21735 1.22521 1.24597 1.25182 1.26419 1.27928 1.29125 1.29969 1.34226 1.36995 1.39297 1.41058 1.43071 1.45014 1.46536 1.48111 1.51808 1.55146 1.56138 1.58449 1.59712 1.61200 1.62254 1.64122 1.65286 1.65388 1.66657 1.68314 1.69666 1.71078 1.71997 1.72432 1.72846 1.74723 1.75534 1.76288 1.76988 1.77788 1.79238 1.81192 1.81770 1.83911 1.84724 1.85973 1.86417 1.87731 1.88738 1.89252 1.90071 1.90302 1.92176 1.92628 1.93337 1.94426 1.96910 1.98610 2.00119 2.01943 2.03924 2.04535 2.06737 2.09234 2.10006 2.10864 2.11771 2.13718 2.14450 2.15870 2.16786 2.17500 2.20735 2.22457 2.25541 2.25911 2.28670 2.29118 2.29889 2.32159 2.33793 2.35511 2.37449 2.39769 2.42064 2.44952 2.45679 2.46539 2.49810 2.55391 2.56803 2.58288 2.59952 2.61166 2.61806 2.62276 2.64295 2.66009 2.66786 2.67464 2.68845 2.69655 2.69783 2.71228 2.73018 2.73858 2.76359 2.76936 2.77828 2.79055 2.80368 2.81993 2.84601 2.86152 2.87201 2.87792 2.89414 2.90153 2.90625 2.91764 2.93238 2.93855 2.94259 2.96309 2.97650 2.97904 3.01015 3.02489 3.03591 3.05762 3.07021 3.08997 3.12753 3.14964 3.18064 3.18817 3.21001 3.25587 3.28626 3.31385 3.35097 3.39143 3.42271 3.55423 3.55859 3.61402 3.63976 3.71114 3.73070 3.74952 3.85769 3.89444 3.90649 3.93141 3.95505 3.96674 3.97624 4.00331 4.02047 4.03917 4.05311 4.09460 4.17946 4.22833 4.31735 4.35863 4.42922 5.01279 5.05544 5.17921 14.91819 23.81566 24.13441 24.15129 24.16166 24.16462 24.22196 24.22856 24.26689 24.29805 24.39121 35.79666</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="383">1.10439 0.88473 0.23613 0.22104 0.18243 0.75123 0.52910 0.50351 0.45245 0.45076 0.18492 0.25052 0.35961 0.14031 0.00079 0.06754 0.02548 0.00596 0.01172 0.00558 0.01810 0.01788 1.10445 0.88471 0.22979 0.22790 0.17674 0.75534 0.51827 0.51631 0.44032 0.45228 0.18091 0.25280 0.37224 -0.07093 -0.07340 -0.02516 0.03424 0.00411 0.00956 0.00805 0.01627 0.02176 1.10465 0.88468 0.24226 0.21250 0.15864 0.76598 0.56078 0.49489 0.40261 0.51543 0.26212 0.16097 0.29617 0.05950 0.02404 -0.11823 -0.07939 0.00506 0.01039 0.00842 0.01215 0.01974 1.10456 0.88479 0.23265 0.20293 0.18268 0.75896 0.52885 0.48748 0.45602 0.42226 0.17460 0.11099 0.34492 0.29400 -0.07729 -0.02611 0.05166 0.00718 0.01417 0.01290 0.03302 0.02722 1.10437 0.88472 0.22849 0.22667 0.18617 0.74950 0.51333 0.51384 0.46000 0.44272 0.19256 0.23565 0.38932 0.02382 -0.09050 0.08619 0.00093 0.00406 0.00954 0.00826 0.01512 0.01892 1.10438 0.88475 0.22506 0.23082 0.18397 0.75133 0.50890 0.52215 0.45567 0.43633 0.25574 0.19326 0.35364 0.19111 0.07005 0.02401 -0.00681 0.00734 0.00552 0.01141 0.02009 0.01543 0.27306 0.50195 0.05916 -0.03622 0.00538 0.01240 0.00667 0.27489 0.48733 0.08043 -0.01316 0.00921 0.00876 0.00718 0.27410 0.49344 0.07804 0.00135 0.00804 0.00971 0.00778 0.27305 0.50140 0.05560 -0.03865 0.01324 0.00501 0.00633 1.09534 0.89605 0.30969 0.23262 0.24938 0.84219 0.68157 0.55409 0.58119 0.68956 0.53523 0.30585 0.37596 -0.45728 -0.03518 -0.13566 -0.03625 0.00634 0.00555 0.01032 0.00525 0.00721 1.13192 0.85541 0.15564 0.16358 0.16475 0.58418 0.36408 0.36938 0.37729 0.14632 0.09556 0.15214 0.13360 0.15793 0.04105 -0.03456 0.03751 0.02068 0.01789 0.02718 0.02776 0.01668 1.10437 0.88493 0.21105 0.21588 0.20776 0.73901 0.50575 0.51363 0.49783 0.48305 0.29184 0.32487 0.25857 0.04219 -0.01122 0.01791 -0.03614 0.01379 0.01226 0.01653 0.00955 0.01707 0.27175 0.48775 0.10418 0.00217 0.01065 0.00551 0.00466 0.27339 0.48450 0.07095 0.00770 0.00668 0.00931 0.00505 0.27335 0.47735 0.06121 -0.00315 0.00497 0.00760 0.00867 1.10438 0.88490 0.21990 0.21003 0.20501 0.73986 0.52044 0.50260 0.49578 0.48321 0.32171 0.29164 0.25220 0.03145 0.02559 -0.02132 -0.01423 0.00895 0.01853 0.01764 0.00655 0.01522 0.27353 0.49086 0.08124 -0.02039 0.00703 0.00945 0.00464 0.27156 0.49104 0.09924 -0.00860 0.00949 0.00506 0.00602 0.26990 0.45094 0.07266 0.09550 0.00956 0.00806 0.00736 0.26078 0.54273 0.38261 -0.06638 0.00215 0.00461 0.00426 1.10437 0.88492 0.20701 0.20723 0.22095 0.73391 0.48890 0.48800 0.52124 0.51007 0.34514 0.35172 0.39556 0.07559 0.01446 0.00653 -0.00466 0.00591 0.00227 0.01300 0.01095 0.00313 0.27129 0.47472 0.11749 0.02832 0.00730 0.01028 0.00694 0.27110 0.49334 0.12333 0.00093 0.01163 0.00532 0.00635 0.27050 0.49240 0.11767 -0.00171 0.00551 0.00867 0.00916 1.10439 0.88487 0.20953 0.21931 0.20539 0.73425 0.49288 0.51636 0.48431 0.52761 0.38685 0.39637 0.34165 0.05451 0.04689 -0.02363 0.00984 0.00745 0.00314 0.01107 0.01183 0.00229 0.27060 0.48954 0.11121 -0.00709 0.00537 0.00989 0.00787 0.27112 0.48946 0.10773 -0.01255 0.01154 0.00644 0.00539 0.27124 0.49028 0.11729 -0.00325 0.00649 0.00661 0.01034</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.3206 -11.1592 -2.5111</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">16.8116</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.2696 -110.8492 -89.6924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.4703 -5.3214 -6.0165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.9992 -1.5788 19.5781 -29.4703 -5.3214 -6.0165</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-490.4084 -777.0465 -48.0962 -188.0586 -339.6950 -35.4393 -126.5745 -249.6592 -31.3507 -5.1739</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3107.8346 -5570.3148 -512.3217 -1244.4884 -215.5072 -1073.7364 -2.4135 -163.5540 54.9677 -1612.1571 -586.9416 -1019.2679 4.5873 -62.8762 -336.3513</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">6 6 6 6 6 6 1 1 1 1 7 5 6 1 1 1 6 1 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108948 0.000568067 -0.000391358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418613 -0.000151627 0.000234279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001781214 -0.000116993 -0.000173705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592792 0.000944735 -0.000144998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322762 -0.000502893 0.000116689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493072 0.000120071 0.000274377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410837 0.000971046 -0.000236878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805903 0.000559702 -0.000342262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741338 -0.000893531 0.000329489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017846 0.000194230 0.000201426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010070 -0.000312083 0.000999249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187532 -0.000563672 -0.000013579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365335 0.000294167 -0.001458563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692158 -0.000510946 0.000358069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264987 -0.000882158 0.000368909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325760 0.000646317 0.000417942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789525 -0.000045903 0.000386653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292482 -0.000786225 0.000184006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085573 -0.000654284 -0.000521936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876689 0.001048568 -0.000314749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071664 -0.000642782 -0.000542850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528844 0.000385772 -0.000428202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082392 -0.000252752 0.000305753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499950 -0.000067416 0.000370883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443366 -0.000189216 0.000544554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608967 -0.000653541 0.000292821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272541 0.000557266 -0.000238900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457763 0.000345069 -0.000125947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047101 0.000591015 -0.000451172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002010070</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000611520</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-470.950552569</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT92715.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-23T23:42:55.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H H H H N B C H H H C H H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.404191 -0.036551 -0.003365 -0.228459 -0.203704 -0.444177 0.177612 0.145362 0.127539 0.184009 0.280978 -0.005975 -0.320475 0.113341 0.142418 0.170001 -0.320038 0.153643 0.126204 0.086018 -0.130757 -0.586200 0.083661 0.087999 0.097797 -0.627179 0.112600 0.120874 0.101015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.21598 -10.21427 -10.20446 -10.18719 -10.15115 -10.14611 -6.67972 -0.97734 -0.87580 -0.77366 -0.77287 -0.74899 -0.69645 -0.67941 -0.66129 -0.62037 -0.59714 -0.54707 -0.49725 -0.49341 -0.49228 -0.46739 -0.44824 -0.43722 -0.42136 -0.41488 -0.40907 -0.39622 -0.39080 -0.38033 -0.37667 -0.36083 -0.35642 -0.34917 -0.29015 -0.27069 -0.26651 -0.25294 -0.23499 -0.20739</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="336">0.07548 0.08486 0.09044 0.09720 0.10142 0.10536 0.11394 0.11766 0.12033 0.12580 0.12633 0.13086 0.13473 0.14087 0.14705 0.15074 0.15711 0.16142 0.16539 0.17433 0.18299 0.18651 0.19317 0.19845 0.20376 0.20890 0.21113 0.21244 0.21708 0.22686 0.22732 0.23151 0.23357 0.23611 0.24101 0.24146 0.24597 0.25067 0.25471 0.25889 0.26208 0.26626 0.26940 0.27903 0.28190 0.28471 0.28914 0.29374 0.29423 0.29825 0.30299 0.30802 0.30983 0.31286 0.31689 0.32137 0.32817 0.33438 0.33611 0.34699 0.35386 0.35697 0.36029 0.36449 0.36892 0.37376 0.37902 0.38518 0.39426 0.39752 0.40533 0.41087 0.41593 0.42045 0.42446 0.42988 0.43685 0.44112 0.44730 0.45148 0.45767 0.46095 0.47003 0.48000 0.49070 0.49972 0.50194 0.51201 0.52639 0.53382 0.54716 0.55749 0.57705 0.58555 0.60069 0.60742 0.63303 0.63867 0.65064 0.66435 0.68149 0.68658 0.69594 0.70209 0.71262 0.72111 0.72442 0.73278 0.73795 0.75036 0.75347 0.76362 0.77126 0.78369 0.78819 0.79597 0.80053 0.81147 0.82746 0.82828 0.83570 0.83769 0.84971 0.85249 0.85783 0.86378 0.87352 0.87922 0.88980 0.90112 0.90155 0.91663 0.92038 0.93068 0.93971 0.94588 0.95134 0.95657 0.97200 0.99103 1.00760 1.01624 1.01916 1.02809 1.04847 1.05883 1.06493 1.08292 1.08807 1.10020 1.11458 1.12073 1.14319 1.14869 1.17016 1.20534 1.22108 1.22318 1.24879 1.24971 1.26517 1.27719 1.29445 1.30237 1.34233 1.36715 1.39177 1.41081 1.42889 1.44994 1.46395 1.48317 1.51961 1.55582 1.56579 1.58489 1.59707 1.61738 1.62420 1.65022 1.65382 1.65798 1.66784 1.68013 1.69590 1.71361 1.72303 1.72631 1.73563 1.74266 1.75119 1.76418 1.77416 1.77863 1.78984 1.80920 1.81934 1.84649 1.85115 1.85950 1.86387 1.88204 1.88757 1.89320 1.90176 1.90372 1.92824 1.92971 1.93692 1.94475 1.97156 1.98789 2.00088 2.01955 2.03931 2.04619 2.07001 2.09598 2.10320 2.11045 2.12078 2.13914 2.14663 2.16087 2.17104 2.17439 2.20968 2.21972 2.25939 2.26790 2.28477 2.29419 2.30268 2.31621 2.33537 2.35831 2.37779 2.40124 2.42386 2.44924 2.45828 2.46991 2.50373 2.55424 2.56946 2.58176 2.60463 2.61237 2.62121 2.62441 2.64528 2.66296 2.66923 2.67803 2.69104 2.69572 2.70117 2.71748 2.73181 2.74076 2.76386 2.76586 2.78073 2.78669 2.81179 2.82722 2.84776 2.86062 2.87378 2.87873 2.89417 2.90234 2.90537 2.91768 2.93503 2.94123 2.94562 2.96952 2.97716 2.98410 3.01617 3.02710 3.04096 3.05923 3.07303 3.09164 3.12649 3.15124 3.17990 3.19111 3.20803 3.25349 3.28892 3.31211 3.35836 3.38960 3.42697 3.55490 3.56214 3.61399 3.64419 3.71321 3.73427 3.75125 3.86046 3.89784 3.91264 3.93623 3.95621 3.97113 3.98220 4.00414 4.02035 4.04210 4.05734 4.10229 4.18209 4.23250 4.31830 4.35758 4.42239 5.01546 5.05997 5.19089 14.92045 23.82026 24.13654 24.15521 24.16597 24.16832 24.22444 24.23178 24.27110 24.30451 24.39870 35.80019</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.27069 -0.26651 -0.25294 -0.23499 -0.20739 0.07548 0.08486 0.09044 0.09720 0.10142</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="383">0.00074 -0.00657 0.00536 0.00151 -0.00016 -0.00424 -0.00702 0.00287 0.00089 0.00585 0.00119 -0.01048 0.00858 0.00241 -0.00022 -0.00662 -0.01108 0.00427 0.00148 0.00942 -0.01331 0.03287 -0.03073 0.00679 0.03020 -0.00183 -0.00870 0.00280 0.00004 0.00910 0.01023 0.02925 -0.00677 -0.01570 -0.03278 -0.01367 -0.02288 0.01013 0.00481 0.01268 0.02488 0.05699 0.01062 -0.03014 -0.07852 -0.00383 0.01172 0.00419 0.00438 -0.01260 -0.00374 0.03065 -0.02480 -0.00673 0.00015 0.01556 0.02642 -0.00222 -0.00555 -0.02571 -0.01952 0.04104 -0.04370 0.01086 0.04490 -0.00032 -0.00826 0.00847 -0.00195 0.00388 0.01596 0.04535 -0.00890 -0.02405 -0.05215 -0.02163 -0.02355 0.00841 0.00515 0.00416 0.03953 0.08789 0.01729 -0.04785 -0.12522 -0.00409 0.01544 0.00914 0.01014 -0.01533 -0.00196 0.05316 -0.04218 -0.01779 0.01454 0.15409 0.26415 -0.14959 -0.01992 -0.18140 -0.01725 0.04803 -0.04369 0.00741 0.05847 0.03546 -0.02565 0.02044 0.00264 0.12370 0.02196 0.04355 -0.01821 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                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.400912 -0.036699 -0.022475 -0.189842 -0.198255 -0.435988 0.175918 0.143352 0.130767 0.182827 0.269049 0.006854 -0.327219 0.115464 0.144172 0.166448 -0.330231 0.154786 0.122645 0.086976 -0.140981 -0.582926 0.080121 0.085938 0.100419 -0.630383 0.115865 0.115147 0.099165</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">41 42 43 44 45 46 47 48 49 50</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">-0.270692 -0.266509 -0.252937 -0.234992 -0.207391 0.075475 0.084859 0.090436 0.097198 0.101423</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.075803 1.324361 1.186798 1.112101 1.439574 0.122051 0.111551 0.112217 0.119885 0.123933</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.686774912748D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-12.2064 -11.0909 -2.6467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">16.7036</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.9202 -110.5086 -89.6610</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.1076 -5.5339 -6.4855</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.8903 -1.4786 19.3689 -29.1076 -5.5339 -6.4855</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-487.7271 -774.8045 -49.3244 -186.8853 -338.7042 -36.8205 -126.3612 -249.9518 -33.1877 -6.0334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3093.4116 -5558.1680 -509.8774 -1242.5787 -224.6023 -1073.4014 -6.8091 -171.4472 53.8681 -1609.1694 -583.6202 -1019.2408 1.5931 -68.0368 -339.3474</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-470.9505526</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.31E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.336E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.3009814,-1.0993375,14.400319,-21.6408,-4.1143492,-4.8218315</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5406203 1.1059474 -0.8042138</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.45868529"
                        y3="0.70944291"
                        z3="0.66511246">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000005571 0.000014219 0.000031391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000000866 0.000007058 0.000018196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000006113 0.000002600 0.000006180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000000651 0.000004014 0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000001960 0.000002765 0.000016859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000002935 0.000009986 0.000029881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000005162 0.000018594 0.000040837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000003975 0.000011229 0.000019576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000000777 0.000001020 0.000016152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000004104 0.000012858 0.000039407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000003475 -0.000004746 -0.000003088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000004176 -0.000003326 -0.000008488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000003438 -0.000007316 -0.000015645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000004832 -0.000002604 -0.000005211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000001609 -0.000016402 -0.000019445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000009115 -0.000010938 -0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000018943 0.000004635 -0.000016760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000010636 -0.000004054 -0.000028689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">0.000017139 0.000009921 -0.000017817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">0.000013248 0.000009947 -0.000020204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.78" size="3">0.000008698 0.000003139 -0.000017553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000000621 -0.000013632 -0.000017591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">-0.000009693 -0.000014311 -0.000020189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">-0.000006674 -0.000017649 -0.000022377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000014881 -0.000021196 -0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000004844 -0.000003173 0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">-0.000007710 -0.000002609 0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">0.000000179 -0.000002352 -0.000010275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.86" size="3">0.000005335 0.000012323 0.000003047</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.87318238"
                        y3="1.06851924"
                        z3="0.87622982"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.43090878"
                        y3="2.30451184"
                        z3="0.51913354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.51499534"
                        y3="3.2272122"
                        z3="-0.06569134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.82359486"
                        y3="2.87299991"
                        z3="-0.28316694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.31464947"
                        y3="1.61893373"
                        z3="0.06868668"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.81178205"
                        y3="-0.27699247"
                        z3="0.95274404"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.52740667"
                        y3="0.32677778"
                        z3="1.3227129"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.50753928"
                        y3="3.5863448"
                        z3="-0.72882936"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.35564828"
                        y3="1.37171785"
                        z3="-0.11814741"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.95270439"
                        y3="4.52221431"
                        z3="-0.46845323"/>
                  <atom elementType="B"
                        id="a12"
                        x3="3.05769544"
                        y3="2.53891356"
                        z3="0.72511308"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1528419"
                        y3="5.23140137"
                        z3="-1.43607674"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.79058908"
                        y3="5.64110071"
                        z3="-1.02502928"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.73393163"
                        y3="6.07741971"
                        z3="-1.81687489"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.09373878"
                        y3="4.58164348"
                        z3="-2.27884725"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.39161274"
                        y3="5.39544028"
                        z3="0.60195444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.95935349"
                        y3="6.23342766"
                        z3="0.18276746"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53600946"
                        y3="5.80958845"
                        z3="1.16870734"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.04163742"
                        y3="4.85040981"
                        z3="1.28330935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24318071"
                        y3="3.41253149"
                        z3="1.59167914"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.76838761"
                        y3="3.01043801"
                        z3="-0.68410507"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.3803909"
                        y3="3.95629565"
                        z3="-1.07870247"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.85687713"
                        y3="3.11989455"
                        z3="-0.56276638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.61375069"
                        y3="2.25312488"
                        z3="-1.47019224"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.82019615"
                        y3="1.18535822"
                        z3="1.26962404"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.75096454"
                        y3="0.33997908"
                        z3="0.565131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.89192038"
                        y3="1.39413656"
                        z3="1.39968783"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.45644631"
                        y3="0.82058793"
                        z3="2.24187735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4587,.7094,.6651;.8732,1.0685,.8762;1.4309,2.3045,.5191;.515,3.2272,-.0657;-.8236,2.873,-.2832;-1.3146,1.6189,.0687;-.8118,-.277,.9527;1.5274,.3268,1.3227;-1.5075,3.5863,-.7288;-2.3556,1.3717,-.1181;.9527,4.5222,-.4685;3.0577,2.5389,.7251;.1528,5.2314,-1.4361;-.7906,5.6411,-1.025;.7339,6.0774,-1.8169;-.0937,4.5816,-2.2788;1.3916,5.3954,.602;1.9594,6.2334,.1828;.536,5.8096,1.1687;2.0416,4.8504,1.2833;3.2432,3.4125,1.5917;3.7684,3.0104,-.6841;3.3804,3.9563,-1.0787;4.8569,3.1199,-.5628;3.6138,2.2531,-1.4702;3.8202,1.1854,1.2696;3.751,.34,.5651;4.8919,1.3941,1.3997;3.4564,.8206,2.2419;</scalar>
               </formula>
            </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-IRENE3268</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me-H-</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">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/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.458685"
                        y3="0.709443"
                        z3="0.665112">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.873182"
                        y3="1.068519"
                        z3="0.87623">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.430909"
                        y3="2.304512"
                        z3="0.519134">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.514995"
                        y3="3.227212"
                        z3="-0.065691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.823595"
                        y3="2.8730"
                        z3="-0.283167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.314649"
                        y3="1.618934"
                        z3="0.068687">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.811782"
                        y3="-0.276992"
                        z3="0.952744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.527407"
                        y3="0.326778"
                        z3="1.322713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.507539"
                        y3="3.586345"
                        z3="-0.728829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.355648"
                        y3="1.371718"
                        z3="-0.118147">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="0.952704"
                        y3="4.522214"
                        z3="-0.468453">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a12"
                        x3="3.057695"
                        y3="2.538914"
                        z3="0.725113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="0.152842"
                        y3="5.231401"
                        z3="-1.436077">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.790589"
                        y3="5.641101"
                        z3="-1.025029">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="0.733932"
                        y3="6.07742"
                        z3="-1.816875">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.093739"
                        y3="4.581643"
                        z3="-2.278847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="1.391613"
                        y3="5.39544"
                        z3="0.601954">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="1.959353"
                        y3="6.233428"
                        z3="0.182767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.536009"
                        y3="5.809588"
                        z3="1.168707">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.041637"
                        y3="4.85041"
                        z3="1.283309">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="3.243181"
                        y3="3.412531"
                        z3="1.591679">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.768388"
                        y3="3.010438"
                        z3="-0.684105">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="3.380391"
                        y3="3.956296"
                        z3="-1.078702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="4.856877"
                        y3="3.119895"
                        z3="-0.562766">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.613751"
                        y3="2.253125"
                        z3="-1.470192">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="3.820196"
                        y3="1.185358"
                        z3="1.269624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="3.750965"
                        y3="0.339979"
                        z3="0.565131">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="4.89192"
                        y3="1.394137"
                        z3="1.399688">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="3.456446"
                        y3="0.820588"
                        z3="2.241877">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C10H17BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.92469999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C10H17BN/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,13,17,1,6,2,5,3,4,12,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s12;s26;s26;s26;/rC:-.4587,.7094,.6651;.8732,1.0685,.8762;1.4309,2.3045,.5191;.515,3.2272,-.0657;-.8236,2.873,-.2832;-1.3146,1.6189,.0687;-.8118,-.277,.9527;1.5274,.3268,1.3227;-1.5075,3.5863,-.7288;-2.3556,1.3717,-.1181;.9527,4.5222,-.4685;3.0577,2.5389,.7251;.1528,5.2314,-1.4361;-.7906,5.6411,-1.025;.7339,6.0774,-1.8169;-.0937,4.5816,-2.2788;1.3916,5.3954,.602;1.9594,6.2334,.1828;.536,5.8096,1.1687;2.0416,4.8504,1.2833;3.2432,3.4125,1.5917;3.7684,3.0104,-.6841;3.3804,3.9563,-1.0787;4.8569,3.1199,-.5628;3.6138,2.2531,-1.4702;3.8202,1.1854,1.2696;3.751,.34,.5651;4.8919,1.3941,1.3997;3.4564,.8206,2.2419;</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_Me-H-</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3955 1.384 1.0865 1.4022 1.0851 1.4256 1.6564 1.4016 1.4251 1.392 1.0841 1.0861 1.4419 1.4495 1.2444 1.6472 1.6462 1.1076 1.0947 1.0924 1.0956 1.1067 1.088 1.0959 1.1007 1.1024 1.1026 1.0996 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.102 120.2477 120.6441 124.6033 117.5014 117.8716 114.7992 118.9264 126.1855 120.9084 120.4491 118.6285 121.6925 120.0006 118.3051 118.8666 121.1518 119.9794 117.7902 115.5789 111.5462 109.4099 110.9682 112.3133 109.2981 106.1323 108.5723 113.915 108.6076 110.5124 107.1785 108.3039 108.1277 109.5826 111.6866 109.9731 108.0802 108.25 109.1862 113.7265 111.1508 110.6624 107.6979 106.6485 106.5966 112.9534 109.5395 114.3138 106.4002 106.8364 106.2985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.3053 -178.4889 178.7871 0.6035 -0.9959 179.539 179.9155 0.4503 1.6033 -175.1808 179.7808 2.9967 -1.6535 179.7286 174.8589 -3.7591 -114.3235 124.9942 3.2605 69.294 -51.3883 -173.122 0.4812 179.9915 179.1238 -1.3659 159.3778 -65.183 -19.2712 116.168 0.9071 -179.6213 -178.6112 0.8604 74.2605 -166.385 -47.9288 -62.8611 56.4934 174.9496 164.1902 -76.0766 45.3119 -57.6743 62.0589 -176.5526 61.0074 -177.2506 -59.007 -59.7411 62.001 -179.7555 -175.0959 -53.3538 64.8897 62.1716 -179.4259 -60.2745 -178.3132 -59.9107 59.2407 -60.9186 57.4839 176.6353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00151 0.00275 0.00337 0.00437 0.00668 0.00864 0.01287 0.01570 0.01725 0.01885 0.02141 0.02290 0.02377 0.02489 0.02834 0.02946 0.03084 0.03623 0.03803 0.03958 0.04140 0.04340 0.04432 0.06100 0.06166 0.06328 0.06682 0.09585 0.09746 0.10078 0.10337 0.10740 0.11010 0.11905 0.11947 0.12363 0.12607 0.12879 0.13260 0.14194 0.14565 0.16145 0.16596 0.16915 0.17255 0.17658 0.17969 0.18861 0.19079 0.19191 0.19699 0.20874 0.21518 0.23263 0.25232 0.28487 0.29861 0.30197 0.31736 0.31801 0.32137 0.32439 0.32911 0.33151 0.33340 0.33452 0.33825 0.34143 0.35063 0.35578 0.35680 0.35865 0.37101 0.38162 0.39102 0.40290 0.45417 0.46831 0.49643 0.51956 0.62799</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.63 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">0.00039652 0.00000007</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="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.63708 2.61546 2.05317 2.64983 2.05062 2.69397 3.13023 2.64871 2.69300 2.63047 2.04864 2.05251 2.72476 2.73908 2.35159 3.11278 3.11089 2.09314 2.06873 2.06426 2.07032 2.09136 2.05610 2.07086 2.08000 2.08331 2.08365 2.07792 2.07926 2.07872 2.09872 2.10564 2.17474 2.05079 2.05725 2.00362 2.07566 2.20235 2.11025 2.10223 2.07046 2.12393 2.09441 2.06481 2.07461 2.11450 2.09404 2.05583 2.01723 1.94685 1.90956 1.93676 1.96024 1.90761 1.85236 1.89494 1.98819 1.89556 1.92881 1.87062 1.89026 1.88719 1.91258 1.94930 1.91939 1.88635 1.88932 1.90566 1.98490 1.93995 1.93142 1.87968 1.86137 1.86046 1.97141 1.91182 1.99515 1.85703 1.86465 1.85526 -0.00533 -3.11522 3.12042 0.01053 -0.01738 3.13355 3.14012 0.00786 0.02798 -3.05748 3.13777 0.05230 -0.02886 3.13686 3.05186 -0.06561 -1.99532 2.18156 0.05691 1.20941 -0.89689 -3.02155 0.00840 3.14144 3.12630 -0.02384 2.78167 -1.13766 -0.33635 2.02751 0.01583 -3.13498 -3.11735 0.01502 1.29609 -2.90397 -0.83652 -1.09713 0.98600 3.05345 2.86566 -1.32779 0.79084 -1.00661 1.08313 -3.08142 1.06478 -3.09361 -1.02987 -1.04268 1.08212 -3.13732 -3.05600 -0.93120 1.13254 1.08510 -3.13157 -1.05199 -3.11215 -1.04564 1.03394 -1.06323 1.00328 3.08287</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00006 0.00010 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00003 0.00003 -0.00008 0.00006 -0.00000 0.00002 -0.00007 0.00003 -0.00003 0.00003 0.00004 0.00001 0.00007 0.00005 0.00004 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00000 -0.00007 -0.00002 0.00043 0.00047 0.00046 0.00045 0.00049 0.00048 0.00007 0.00006 0.00003 0.00001 -0.00007 0.00022 -0.00002 0.00027 -0.00002 -0.00003 -0.00001 -0.00002 0.00015 0.00016 0.00013 -0.00015 -0.00014 -0.00016 -0.00033 -0.00032 -0.00032 -0.00006 -0.00005 -0.00005 -0.00031 -0.00023 -0.00023 -0.00024 -0.00015 -0.00016 -0.00031 -0.00023 -0.00023 -0.00018 -0.00017 -0.00015 -0.00021 -0.00020 -0.00018 -0.00017 -0.00016 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00006 0.00010 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00003 0.00003 -0.00008 0.00006 -0.00000 0.00002 -0.00007 0.00003 -0.00003 0.00003 0.00004 0.00001 0.00007 0.00005 0.00004 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00000 -0.00007 -0.00002 0.00043 0.00047 0.00046 0.00045 0.00049 0.00048 0.00007 0.00006 0.00003 0.00001 -0.00007 0.00022 -0.00002 0.00027 -0.00002 -0.00003 -0.00001 -0.00002 0.00015 0.00016 0.00013 -0.00015 -0.00014 -0.00016 -0.00033 -0.00032 -0.00032 -0.00006 -0.00005 -0.00005 -0.00031 -0.00023 -0.00023 -0.00024 -0.00015 -0.00016 -0.00031 -0.00023 -0.00023 -0.00018 -0.00017 -0.00015 -0.00021 -0.00020 -0.00018 -0.00017 -0.00016 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.63708 2.61545 2.05316 2.64982 2.05062 2.69396 3.13022 2.64870 2.69294 2.63046 2.04863 2.05250 2.72475 2.73907 2.35160 3.11278 3.11089 2.09314 2.06872 2.06425 2.07032 2.09135 2.05609 2.07086 2.07999 2.08330 2.08364 2.07792 2.07925 2.07872 2.09872 2.10563 2.17473 2.05079 2.05725 2.00364 2.07567 2.20232 2.11024 2.10224 2.07046 2.12393 2.09440 2.06482 2.07462 2.11450 2.09403 2.05589 2.01733 1.94691 1.90951 1.93675 1.96023 1.90761 1.85241 1.89496 1.98818 1.89555 1.92881 1.87064 1.89027 1.88717 1.91257 1.94929 1.91941 1.88637 1.88931 1.90566 1.98487 1.93998 1.93134 1.87975 1.86137 1.86049 1.97134 1.91185 1.99512 1.85706 1.86469 1.85527 -0.00526 -3.11517 3.12046 0.01055 -0.01742 3.13351 3.14010 0.00785 0.02797 -3.05748 3.13777 0.05232 -0.02891 3.13685 3.05179 -0.06563 -1.99490 2.18203 0.05736 1.20986 -0.89641 -3.02107 0.00847 3.14150 3.12633 -0.02383 2.78160 -1.13743 -0.33637 2.02779 0.01581 -3.13502 -3.11736 0.01500 1.29624 -2.90381 -0.83638 -1.09729 0.98586 3.05328 2.86533 -1.32811 0.79052 -1.00666 1.08308 -3.08147 1.06447 -3.09383 -1.03010 -1.04292 1.08197 -3.13748 -3.05631 -0.93143 1.13231 1.08492 -3.13174 -1.05214 -3.11236 -1.04584 1.03376 -1.06340 1.00312 3.08272</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000003 0.001581 0.000397</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.390160e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 26 14 15 16 18 19 20 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3955 1.384 1.0865 1.4022 1.0851 1.4256 1.6564 1.4016 1.4251 1.392 1.0841 1.0861 1.4419 1.4495 1.2444 1.6472 1.6462 1.1076 1.0947 1.0924 1.0956 1.1067 1.088 1.0959 1.1007 1.1024 1.1026 1.0996 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 12 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 26 22 26 26 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">119.102 120.2477 120.6441 124.6033 117.5014 117.8716 114.7992 118.9264 126.1855 120.9084 120.4491 118.6285 121.6925 120.0006 118.3051 118.8666 121.1518 119.9794 117.7902 115.5789 111.5462 109.4099 110.9682 112.3133 109.2981 106.1323 108.5723 113.915 108.6076 110.5124 107.1785 108.3039 108.1277 109.5826 111.6866 109.9731 108.0802 108.25 109.1862 113.7265 111.1508 110.6624 107.6979 106.6485 106.5966 112.9534 109.5395 114.3138 106.4002 106.8364 106.2985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 26 26 26 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 26 21 22 26 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.3053 -178.4889 178.7871 0.6035 -0.9959 179.539 179.9155 0.4503 1.6033 -175.1808 179.7808 2.9967 -1.6535 179.7286 174.8589 -3.7591 -114.3235 124.9942 3.2605 69.294 -51.3883 -173.122 0.4812 179.9915 179.1238 -1.3659 159.3778 -65.183 -19.2712 116.168 0.9071 -179.6213 -178.6112 0.8604 74.2605 -166.385 -47.9288 -62.8611 56.4934 174.9496 164.1902 -76.0766 45.3119 -57.6743 62.0589 -176.5526 61.0074 -177.2506 -59.007 -59.7411 62.001 -179.7555 -175.0959 -53.3538 64.8897 62.1716 -179.4259 -60.2745 -178.3132 -59.9107 59.2407 -60.9186 57.4839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="435">0.000000 1.395485 0.000000 2.477119 1.402232 0.000000 2.796657 2.382324 1.425585 0.000000 2.390266 2.734850 2.459604 1.401637 0.000000 1.384042 2.396182 2.865486 2.439717 1.391983 0.000000 1.086492 2.157629 3.447005 3.882911 3.383795 2.151504 0.000000 2.126836 1.085144 2.136933 3.371226 3.819595 3.364451 2.444017 0.000000 3.364481 3.818834 3.440201 2.158558 1.084092 2.131653 4.270497 4.903519 0.000000 2.156519 3.392059 3.951487 3.418509 2.151341 1.086140 2.499715 4.271545 2.448835 0.000000 4.220689 3.707089 2.474310 1.425074 2.430942 3.722694 5.307127 4.597852 2.645080 4.581871 0.000000 3.964278 2.637611 1.656444 2.750355 4.024010 4.516045 4.791033 2.755441 4.904328 5.601582 3.128749 0.000000 5.023651 4.816144 3.744728 2.454768 2.800837 4.179446 6.081066 5.792727 2.441982 4.788175 1.441881 4.512029 0.000000 5.223791 5.224119 4.295616 2.907187 2.865978 4.201033 6.239861 6.255160 2.196309 4.636753 2.144937 5.243649 1.107644 0.000000 6.033057 5.688698 4.491942 3.352351 3.878976 5.256436 7.102012 6.599735 3.523278 5.880035 2.069968 4.937875 1.094723 1.772444 0.000000 4.877912 4.819906 3.916449 2.665164 2.726700 3.972303 5.879210 5.805448 2.322070 4.482018 2.091913 4.809164 1.092360 1.783286 1.770820 0.000000 5.038468 4.366491 3.092288 2.432164 3.471785 4.676562 6.095449 5.121452 3.667273 5.545345 1.449461 3.309191 2.390614 2.733026 2.597764 3.341789 0.000000 6.049295 5.323245 3.978539 3.344433 4.387980 5.659122 7.117417 6.031133 4.456164 6.507381 2.089421 3.892291 2.624538 3.061341 2.350440 3.605985 1.095568 0.000000 5.220585 4.762034 3.675371 2.862315 3.546832 4.711324 6.237760 5.573850 3.566448 5.450906 2.123973 4.153672 2.695555 2.569189 3.004099 3.713498 1.106700 1.782590 0.000000 4.876616 3.979158 2.727371 2.604843 3.817532 4.814811 5.877204 4.552937 4.271208 5.779403 2.088578 2.585918 3.332831 3.738332 3.581451 4.161854 1.088042 1.769379 1.788875 0.000000 4.676433 3.409275 2.379578 3.197533 4.510522 5.129358 5.519379 3.540918 5.290020 6.199622 3.274420 1.244407 4.693164 5.299527 5.001620 5.242407 2.887869 3.404512 3.640544 1.899024 0.000000 4.998311 3.819412 2.722117 3.318733 4.611501 5.323556 5.870641 4.031296 5.307455 6.364710 3.203131 1.647214 4.309328 5.274551 4.460658 4.464069 3.604337 3.796279 4.660089 3.199669 2.369961 0.000000 5.321790 4.295010 3.013627 3.125419 4.413604 5.368721 6.294586 4.730089 4.914381 6.364342 2.566385 2.316647 3.488651 4.498725 3.470996 3.728402 2.975060 2.965802 4.071370 2.858461 2.728634 1.095854 0.000000 5.964325 4.706238 3.684103 4.371560 5.692705 6.382739 6.780067 4.737289 6.383647 7.434671 4.149453 2.287625 5.229635 6.201939 5.226703 5.439691 4.306128 4.318050 5.376091 3.785268 2.707635 1.100688 1.773631 0.000000 4.850486 3.797328 2.953787 3.538892 4.635009 5.201872 5.644241 3.982959 5.343660 6.183739 3.637776 2.282595 4.566091 5.574474 4.799873 4.452123 4.371022 4.616505 5.393025 4.098683 3.294936 1.102438 1.763097 1.766373 0.000000 4.347500 2.975450 2.743070 4.108112 5.179198 5.291208 4.867659 2.448849 6.176028 6.332590 4.730542 1.646211 6.094323 6.810170 6.556201 6.280548 4.905975 5.488807 5.672704 4.073826 2.323137 2.674071 3.658710 2.859159 2.947768 0.000000 4.227014 2.984826 3.040422 4.382414 5.297395 5.248107 4.620558 2.349109 6.313880 6.230736 5.137086 2.311175 6.393538 7.159344 6.906132 6.392314 5.579031 6.171613 6.373136 4.876635 3.279058 2.948261 3.989644 3.197362 2.796694 1.102619 0.000000 5.444023 4.065746 3.685480 4.966385 6.138905 6.351662 5.960256 3.530599 7.091505 7.404835 5.365840 2.264939 6.724956 7.497124 7.040475 6.967684 5.375776 5.787882 6.206732 4.481460 2.613259 2.866522 3.871924 2.613560 3.256960 1.099590 1.763381 0.000000 4.222179 2.932527 3.045107 4.446217 5.376523 5.303156 4.591767 2.193150 6.412150 6.297135 5.226534 2.326418 6.625438 7.207450 7.177732 6.869229 5.280356 5.981643 5.879691 4.377214 2.680748 3.667986 4.567789 3.887678 3.982005 1.100294 1.768956 1.760349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0308018 0.9081975 0.5427507</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">-470.950552569</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=11111111111111111111111111111</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    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 1.68D-14 1.11D-09 XBig12= 8.25D+01 2.84D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 1.68D-14 1.11D-09 XBig12= 7.22D+00 3.07D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 1.68D-14 1.11D-09 XBig12= 2.12D-01 5.65D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 1.68D-14 1.11D-09 XBig12= 2.71D-03 6.06D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 1.68D-14 1.11D-09 XBig12= 2.43D-05 3.81D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 1.68D-14 1.11D-09 XBig12= 1.58D-07 2.63D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  6 Test12= 1.68D-14 1.11D-09 XBig12= 1.03D-09 2.85D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">32 vectors produced by pass  7 Test12= 1.68D-14 1.11D-09 XBig12= 6.09D-12 1.98D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.68D-14 1.11D-09 XBig12= 3.39D-14 1.61D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 1.68D-14 1.11D-09 XBig12= 1.86D-16 1.14D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   646 with    90 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      182.16 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">41 42 43 44 45 46 47 48 49 50</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">-0.270692 -0.266509 -0.252937 -0.234992 -0.207391 0.075475 0.084859 0.090436 0.097198 0.101423</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.075803 1.324361 1.186798 1.112101 1.439574 0.122051 0.111551 0.112217 0.119885 0.123933</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.686774917853D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT89796.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-03-24T00:06:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.21598 -10.21427 -10.20446 -10.18719 -10.15115 -10.14611 -6.67972 -0.97734 -0.87580 -0.77366 -0.77287 -0.74900 -0.69645 -0.67941 -0.66129 -0.62037 -0.59714 -0.54707 -0.49725 -0.49341 -0.49228 -0.46739 -0.44824 -0.43722 -0.42136 -0.41488 -0.40907 -0.39622 -0.39080 -0.38033 -0.37667 -0.36083 -0.35642 -0.34917 -0.29015 -0.27069 -0.26651 -0.25294 -0.23499 -0.20739</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="336">0.07548 0.08486 0.09044 0.09720 0.10142 0.10536 0.11394 0.11766 0.12033 0.12580 0.12633 0.13086 0.13473 0.14087 0.14705 0.15074 0.15711 0.16142 0.16539 0.17433 0.18299 0.18651 0.19317 0.19845 0.20376 0.20890 0.21113 0.21244 0.21708 0.22686 0.22732 0.23151 0.23357 0.23611 0.24101 0.24146 0.24597 0.25067 0.25471 0.25889 0.26208 0.26626 0.26940 0.27903 0.28190 0.28471 0.28914 0.29374 0.29423 0.29825 0.30299 0.30802 0.30983 0.31286 0.31689 0.32137 0.32817 0.33438 0.33611 0.34699 0.35386 0.35697 0.36029 0.36449 0.36892 0.37376 0.37902 0.38518 0.39426 0.39752 0.40533 0.41087 0.41593 0.42045 0.42446 0.42988 0.43685 0.44112 0.44730 0.45148 0.45767 0.46095 0.47003 0.48000 0.49070 0.49972 0.50194 0.51201 0.52639 0.53382 0.54716 0.55749 0.57705 0.58555 0.60069 0.60742 0.63303 0.63867 0.65064 0.66435 0.68149 0.68658 0.69594 0.70209 0.71262 0.72111 0.72442 0.73278 0.73795 0.75036 0.75347 0.76362 0.77126 0.78369 0.78819 0.79597 0.80053 0.81147 0.82746 0.82828 0.83570 0.83769 0.84971 0.85249 0.85783 0.86378 0.87352 0.87922 0.88980 0.90112 0.90155 0.91663 0.92038 0.93068 0.93971 0.94588 0.95134 0.95657 0.97200 0.99103 1.00760 1.01624 1.01916 1.02809 1.04847 1.05883 1.06493 1.08292 1.08807 1.10020 1.11458 1.12073 1.14319 1.14869 1.17016 1.20534 1.22108 1.22318 1.24879 1.24971 1.26517 1.27719 1.29445 1.30237 1.34233 1.36715 1.39177 1.41081 1.42889 1.44994 1.46395 1.48317 1.51961 1.55582 1.56579 1.58489 1.59707 1.61738 1.62420 1.65022 1.65382 1.65798 1.66784 1.68013 1.69590 1.71361 1.72303 1.72631 1.73563 1.74266 1.75119 1.76418 1.77416 1.77863 1.78984 1.80920 1.81934 1.84649 1.85115 1.85950 1.86387 1.88204 1.88757 1.89320 1.90176 1.90372 1.92824 1.92971 1.93692 1.94475 1.97156 1.98789 2.00088 2.01955 2.03931 2.04619 2.07001 2.09598 2.10320 2.11045 2.12078 2.13914 2.14663 2.16087 2.17104 2.17439 2.20968 2.21972 2.25939 2.26790 2.28477 2.29419 2.30268 2.31621 2.33537 2.35831 2.37779 2.40124 2.42386 2.44924 2.45828 2.46991 2.50373 2.55424 2.56946 2.58176 2.60463 2.61237 2.62121 2.62441 2.64528 2.66296 2.66923 2.67803 2.69104 2.69572 2.70117 2.71748 2.73181 2.74076 2.76386 2.76586 2.78073 2.78669 2.81179 2.82722 2.84776 2.86062 2.87378 2.87873 2.89417 2.90234 2.90537 2.91768 2.93503 2.94123 2.94562 2.96952 2.97716 2.98410 3.01617 3.02710 3.04096 3.05923 3.07303 3.09164 3.12649 3.15124 3.17990 3.19111 3.20803 3.25349 3.28892 3.31211 3.35836 3.38960 3.42697 3.55490 3.56214 3.61399 3.64419 3.71321 3.73427 3.75125 3.86046 3.89784 3.91264 3.93623 3.95621 3.97113 3.98220 4.00414 4.02035 4.04210 4.05734 4.10229 4.18209 4.23250 4.31830 4.35758 4.42239 5.01546 5.05997 5.19089 14.92045 23.82026 24.13654 24.15521 24.16597 24.16832 24.22444 24.23178 24.27110 24.30451 24.39870 35.80019</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.27069 -0.26651 -0.25294 -0.23499 -0.20739 0.07548 0.08486 0.09044 0.09720 0.10142</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="383">0.00074 -0.00657 0.00536 0.00151 -0.00016 -0.00424 -0.00702 0.00287 0.00089 0.00585 0.00119 -0.01048 0.00858 0.00241 -0.00022 -0.00662 -0.01108 0.00427 0.00148 0.00942 -0.01331 0.03287 -0.03073 0.00679 0.03020 -0.00183 -0.00870 0.00280 0.00004 0.00910 0.01023 0.02925 -0.00676 -0.01570 -0.03278 -0.01367 -0.02288 0.01013 0.00481 0.01268 0.02488 0.05699 0.01062 -0.03014 -0.07852 -0.00383 0.01172 0.00419 0.00438 -0.01260 -0.00374 0.03065 -0.02480 -0.00673 0.00015 0.01556 0.02642 -0.00222 -0.00555 -0.02571 -0.01952 0.04104 -0.04370 0.01086 0.04490 -0.00032 -0.00826 0.00847 -0.00195 0.00388 0.01596 0.04535 -0.00890 -0.02405 -0.05215 -0.02163 -0.02355 0.00841 0.00515 0.00416 0.03953 0.08789 0.01729 -0.04785 -0.12522 -0.00409 0.01544 0.00914 0.01014 -0.01533 -0.00196 0.05316 -0.04218 -0.01779 0.01454 0.15409 0.26415 -0.14959 -0.01992 -0.18140 -0.01725 0.04803 -0.04369 0.00741 0.05847 0.03546 -0.02565 0.02044 0.00264 0.12370 0.02196 0.04355 -0.01821 -0.02929 -0.04713 -0.00106 -0.06832 0.10081 0.02617 0.11883 0.03819 0.08428 0.02112 -0.04726 -0.13181 -0.01363 0.03008 -0.01113 0.00234 -0.04371 0.15496 0.06649 -0.00362 -0.42063 0.38885 5.22103 4.14998 5.67859 -0.80513 19.26932 0.04118 -0.00685 0.03360 -0.10366 -0.03756 0.09236 1.48347 3.84410 0.51870 7.96754 0.03955 0.02682 -0.02597 -0.07394 0.10259 -0.26980 -4.37426 3.61880 0.84309 6.38683 -0.00668 0.00484 0.02013 -0.01481 -0.09147 0.12129 2.16762 -0.28240 -0.08995 -0.06550 0.00729 0.00133 0.00280 -0.00870 0.00545 -0.00228 -0.00037 0.00151 0.00175 -0.00358 0.01218 0.00466 0.00348 -0.01376 0.00615 0.00179 0.00332 0.00042 0.00011 -0.00360 -0.00018 0.00304 -0.00089 0.00071 -0.00153 0.00140 0.00063 0.00097 -0.00202 0.00050 -0.00246 0.00171 -0.00480 0.00288 0.00017 0.00508 0.00621 0.00063 0.00034 -0.00118 0.00587 -0.00091 0.00614 -0.00511 0.00421 -0.00045 -0.00317 0.00290 0.00083 0.00169 -0.00090 0.00547 -0.00899 -0.00256 -0.00078 -0.00337 -0.00268 0.00335 -0.00001 -0.00123 -0.00148 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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H H H H N B C H H H C H H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.400912 -0.036699 -0.022475 -0.189842 -0.198255 -0.435988 0.175918 0.143352 0.130767 0.182827 0.269049 0.006854 -0.327219 0.115464 0.144172 0.166448 -0.330231 0.154786 0.122645 0.086976 -0.140981 -0.582926 0.080121 0.085938 0.100419 -0.630383 0.115865 0.115147 0.099165</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 11 12 13 17 22 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">C C C C C C N B C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.224994 0.106653 -0.022475 -0.189842 -0.067488 -0.253162 0.269049 -0.134127 0.098864 0.034176 -0.316447 -0.300207</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">201.372 6.442 200.676 10.809 -19.199 144.422</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">177.703 7.128 179.738 8.878 -13.723 140.758</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">-45.2411 -33.6484 -0.0005 -0.0003 0.0001 8.0255 49.0515 76.3437 87.0488</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">44.8251 75.2572 86.5875 127.7547 184.4230 241.5074 251.3267 275.9612 282.8963 291.6238 314.9885 326.8740 331.4394 364.6524 389.9707 463.0452 500.2718 534.9922 564.9497 584.1939 673.7848 741.7200 747.3190 753.6848 780.7691 792.5852 797.3922 861.1378 905.5042 941.9047 958.2533 983.5169 989.8229 1007.4891 1067.3489 1086.1517 1095.8234 1109.8402 1126.2477 1152.0440 1168.5342 1178.0681 1181.0268 1201.6169 1256.9883 1279.9863 1292.0475 1306.0553 1331.5306 1363.6269 1442.0092 1465.0822 1468.8793 1475.8834 1478.5806 1483.0337 1483.6196 1490.5061 1497.6661 1517.9223 1519.1968 1526.7249 1626.3399 1646.3049 2226.5820 2904.2496 2915.8591 2965.5902 2970.9313 3022.1135 3024.6561 3034.9676 3054.2139 3055.9267 3064.5835 3115.6024 3155.2436 3161.2084 3174.0615 3188.3742 3202.7211</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.7284 3.0952 2.7973 2.8338 2.8431 1.2481 1.4068 1.3592 2.0999 1.4549 2.0527 1.2939 2.4133 2.7025 2.6733 2.9743 3.1061 3.2034 3.9072 3.3765 4.3759 1.7779 1.5761 1.3783 2.2160 3.5504 1.4300 1.3280 1.6494 1.6639 1.8284 1.3488 2.8098 2.1153 2.3066 1.4608 2.0391 1.8221 1.2880 1.5656 1.6710 1.4218 1.8145 1.2791 3.5251 1.2992 1.2551 2.8782 2.1903 2.6443 1.1675 1.4566 1.0770 1.2733 1.1968 1.0558 1.0825 1.1424 1.0531 1.2476 1.4181 1.1808 5.3092 5.1835 1.0791 1.0618 1.0610 1.0372 1.0398 1.0969 1.0958 1.0978 1.0786 1.0706 1.0970 1.1010 1.0841 1.0962 1.0907 1.0924 1.0929</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0032 0.0103 0.0124 0.0273 0.0570 0.0429 0.0524 0.0610 0.0990 0.0729 0.1200 0.0815 0.1562 0.2117 0.2395 0.3757 0.4580 0.5402 0.7347 0.6789 1.1705 0.5763 0.5186 0.4613 0.7959 1.3141 0.5357 0.5802 0.7968 0.8698 0.9892 0.7687 1.6219 1.2651 1.5483 1.0154 1.4427 1.3223 0.9625 1.2243 1.3443 1.1626 1.4911 1.0881 3.2816 1.2541 1.2345 2.8927 2.2880 2.8971 1.4304 1.8421 1.3691 1.6341 1.5415 1.3682 1.4039 1.4954 1.3917 1.6937 1.9284 1.6216 8.2738 8.2774 3.1521 5.2765 5.3152 5.3745 5.4073 5.9027 5.9064 5.9578 5.9280 5.8908 6.0700 6.2969 6.3587 6.4542 6.4744 6.5430 6.6050</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.6128 0.6938 1.0036 2.6761 2.3210 2.3642 0.5416 2.4009 1.2128 1.0978 0.6576 1.6810 3.9967 0.7079 1.1550 2.6668 1.6229 6.1434 6.7991 2.1970 2.3720 43.9263 22.9114 2.2771 21.2548 5.5067 1.0903 1.8748 4.8028 9.7426 12.8584 7.4412 40.3947 18.4324 73.3806 10.7774 35.1016 31.2857 9.9148 31.6516 95.8434 27.6925 44.2258 22.8159 25.2188 32.4096 32.2895 45.5504 9.9852 80.7286 2.3303 17.6478 2.4258 9.8299 6.4844 24.5026 11.6546 13.1945 1.0873 8.0693 34.3503 47.4507 9.9572 43.3564 530.6073 124.6094 294.6863 90.3240 124.2363 58.3916 152.8485 161.3085 62.7785 103.8138 70.2139 37.1281 3.6438 8.2927 38.7031 68.4342 33.8328</array>
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                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">6 6 6 6 6 6 1 1 1 1 7 5 6 1 1 1 6 1 1 1 1 6 1 1 1 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 14.00307 11.00931 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">162.14540</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1750.81309 1987.16812 3325.17518</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.76417 0.63229 -0.12749 -0.57141 0.7553 0.32094 0.29923 -0.1724 0.93848</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.03080 0.90820 0.54275</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.249979</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.263906</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.211420</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-470.700574</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-470.687591</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-470.686647</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-470.739132</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">165.011</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">50.762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">110.465</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.159</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.826</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">163.234</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">38.480</scalar>
                     </list>
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                        <list>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.980</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.283</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.792</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.721</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.516</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.465</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.336</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.253</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">16.7036</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.1076 -5.5339 -6.4855</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.8903 -1.4786 19.3689 -29.1076 -5.5339 -6.4855</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.927E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.336E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2499788</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2629618</scalar>
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</module>
