<?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-IRENE5342</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ph_biphenylene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20,nbo)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.35664"
                        y3="2.52717"
                        z3="-0.26172"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.2236"
                        y3="2.6060"
                        z3="-1.59794"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.00877"
                        y3="3.53568"
                        z3="-1.41549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16144"
                        y3="3.48282"
                        z3="-0.07426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07296"
                        y3="4.21496"
                        z3="-2.05187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4079"
                        y3="4.12503"
                        z3="0.81735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81445"
                        y3="4.91967"
                        z3="-1.18195"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.01194"
                        y3="4.2315"
                        z3="-3.11654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.65593"
                        y3="4.86949"
                        z3="0.21942"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.61171"
                        y3="5.49981"
                        z3="-1.60337"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.3453"
                        y3="5.39657"
                        z3="0.8471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99561"
                        y3="1.99322"
                        z3="-2.48145"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.84242"
                        y3="2.06236"
                        z3="-3.53659"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.0516"
                        y3="1.23302"
                        z3="-1.89062"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.74684"
                        y3="0.71826"
                        z3="-2.5227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18759"
                        y3="1.14607"
                        z3="-0.4895"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26083"
                        y3="1.81555"
                        z3="0.37466"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.98519"
                        y3="0.56728"
                        z3="-0.07124"/>
                  <atom elementType="B"
                        id="a19"
                        x3="3.26137"
                        y3="1.70779"
                        z3="2.01759"/>
                  <atom elementType="N"
                        id="a20"
                        x3="0.64752"
                        y3="4.0875"
                        z3="2.27529"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.16768"
                        y3="5.34607"
                        z3="2.87548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88427"
                        y3="5.44915"
                        z3="2.69811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35033"
                        y3="5.33169"
                        z3="3.93196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.68663"
                        y3="6.17024"
                        z3="2.43287"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.07043"
                        y3="2.96164"
                        z3="2.8892"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.12965"
                        y3="2.94809"
                        z3="3.93945"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.12477"
                        y3="3.0724"
                        z3="2.72938"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.26085"
                        y3="2.04566"
                        z3="2.44983"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.99451"
                        y3="2.84104"
                        z3="2.98133"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.24717"
                        y3="3.93865"
                        z3="3.43343"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.34309"
                        y3="2.71029"
                        z3="3.35453"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.83381"
                        y3="4.89205"
                        z3="4.27613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.22483"
                        y3="4.04732"
                        z3="3.13633"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.93468"
                        y3="3.66841"
                        z3="4.19189"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.91875"
                        y3="1.88043"
                        z3="3.00444"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.17814"
                        y3="4.75427"
                        z3="4.66002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.25582"
                        y3="5.72527"
                        z3="4.62534"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.96375"
                        y3="3.57047"
                        z3="4.47837"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.62748"
                        y3="5.47751"
                        z3="5.30821"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.47633"
                        y3="0.42057"
                        z3="2.68684"/>
                  <atom elementType="C"
                        id="a41"
                        x3="3.16225"
                        y3="-0.77275"
                        z3="2.96774"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.10708"
                        y3="0.52206"
                        z3="2.96421"/>
                  <atom elementType="C"
                        id="a43"
                        x3="2.47481"
                        y3="-1.85783"
                        z3="3.53143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.20624"
                        y3="-0.85624"
                        z3="2.75074"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.4243"
                        y3="-0.56285"
                        z3="3.52188"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.58321"
                        y3="1.43006"
                        z3="2.74527"/>
                  <atom elementType="C"
                        id="a47"
                        x3="1.10599"
                        y3="-1.7525"
                        z3="3.80886"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.99445"
                        y3="-2.76514"
                        z3="3.74947"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.61891"
                        y3="-0.48192"
                        z3="3.72879"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.58249"
                        y3="-2.57743"
                        z3="4.23985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
               </bondArray>
               <formula concise="C26H22BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.0958999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:2.3566,2.5272,-.2617;2.2236,2.606,-1.5979;1.0088,3.5357,-1.4155;1.1614,3.4828,-.0743;.073,4.215,-2.0519;.4079,4.125,.8174;-.8145,4.9197,-1.182;-.0119,4.2315,-3.1165;-.6559,4.8695,.2194;-1.6117,5.4998,-1.6034;-1.3453,5.3966,.8471;2.9956,1.9932,-2.4815;2.8424,2.0624,-3.5366;4.0516,1.233,-1.8906;4.7468,.7183,-2.5227;4.1876,1.1461,-.4895;3.2608,1.8155,.3747;4.9852,.5673,-.0712;3.2614,1.7078,2.0176;.6475,4.0875,2.2753;.1677,5.3461,2.8755;-.8843,5.4492,2.6981;.3503,5.3317,3.932;.6866,6.1702,2.4329;-.0704,2.9616,2.8892;.1296,2.9481,3.9394;-1.1248,3.0724,2.7294;.2609,2.0457,2.4498;3.9945,2.841,2.9813;3.2472,3.9386,3.4334;5.3431,2.7103,3.3545;3.8338,4.8921,4.2761;2.2248,4.0473,3.1363;5.9347,3.6684,4.1919;5.9188,1.8804,3.0044;5.1781,4.7543,4.66;3.2558,5.7253,4.6253;6.9638,3.5705,4.4784;5.6275,5.4775,5.3082;2.4763,.4206,2.6868;3.1622,-.7728,2.9677;1.1071,.5221,2.9642;2.4748,-1.8578,3.5314;4.2062,-.8562,2.7507;.4243,-.5628,3.5219;.5832,1.4301,2.7453;1.106,-1.7525,3.8089;2.9945,-2.7651,3.7495;-.6189,-.4819,3.7288;.5825,-2.5774,4.2398;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=ph_biphenylene.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ph_biphenylene.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">ph_biphenylene</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 28 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 40 21 25 22 23 24 26 27 28 46 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.3451 1.5417 1.3149 1.5406 1.3237 1.3509 1.3199 1.3324 1.4286 1.0682 1.4295 1.478 1.4112 1.0723 1.071 1.0684 1.429 1.0714 1.4104 1.4331 1.0706 1.6465 1.6585 1.6496 1.4746 1.4697 1.0718 1.0722 1.0698 1.0692 1.0721 1.0686 0.7551 1.4027 1.4054 1.4012 1.0702 1.4033 1.0689 1.4048 1.0725 1.4038 1.0727 1.0701 1.4048 1.4007 1.4028 1.0696 1.3979 1.0709 1.4006 1.0681 1.4008 1.0666 1.0679</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 25 19 19 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 19 19 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 46 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">90.4463 125.4853 144.0679 89.7539 125.3263 144.918 90.2782 144.3456 125.3762 89.4927 144.9435 125.5638 113.6216 123.0163 123.3618 113.0788 123.7923 123.1265 121.1565 119.3031 119.5398 121.1633 119.3517 119.4848 123.0638 113.6592 123.277 119.4192 120.9829 119.5973 120.5223 119.5569 119.9184 113.9332 121.2376 124.8135 122.363 117.1132 120.519 109.0911 110.6289 108.9564 109.5186 109.5214 109.3464 109.3628 109.485 109.5932 109.1839 109.8156 109.4797 109.3755 109.5739 109.3988 132.0921 119.1072 120.9932 119.8983 120.212 119.9298 119.8579 119.9661 120.1347 119.899 119.8851 119.9214 120.1935 119.9958 120.0969 119.9068 120.0303 120.0697 119.8999 120.7719 119.275 119.9506 119.8781 120.1549 119.9668 120.0134 119.9426 120.0436 120.0243 120.0471 119.9286 120.2074 119.7495 120.0432 119.9253 120.0634 120.0113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">169.6275</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.0628</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 40 40 17 17 29 29 6 6 6 25 25 25 6 6 6 21 21 21 20 26 27 25 25 19 19 31 31 19 19 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 19 19 42 42 19 19 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 28 28 28 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 40 29 40 30 31 30 31 41 42 41 42 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 40 45 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-1.2073 179.1713 178.6058 -1.0156 1.3768 -178.594 -178.3638 1.6653 3.1239 -175.5015 -177.1945 4.18 1.3778 -178.5969 -179.1596 0.8657 178.4652 -1.58 -0.8762 179.0787 -1.2021 178.7773 178.7798 -1.2408 179.6738 -0.1369 -0.2952 179.8941 -177.7163 2.8255 2.3195 -177.1387 0.4441 -179.8271 -179.746 -0.0172 -2.0423 177.8419 177.42 -2.6958 150.85 -89.3088 -28.5549 91.2864 0.7711 -179.113 -178.9571 1.1589 -178.5231 1.766 1.4316 -178.2792 0.343 179.7821 -179.3673 0.0717 -2.6915 175.877 177.8715 -3.56 -85.061 94.1497 96.4694 -84.32 90.7635 -89.6641 -88.4209 91.1515 91.6574 -87.761 -89.1165 91.465 60.8317 -179.2413 -59.1376 -60.0373 59.8897 179.9934 179.2091 -60.8744 59.2538 -60.8689 59.0476 179.1758 120.579 0.8629 -119.0382 -100.0589 84.8339 178.3902 -1.4383 -1.187 178.9845 -178.7701 1.0268 0.7989 -179.4041 0.5532 -179.5127 -179.6182 0.3159 0.2195 179.9759 -179.5779 0.1785 0.4687 -179.6346 -179.4652 0.4315 -0.8542 179.249 179.389 -0.5079 -179.7142 0.1443 -0.2997 179.5588 179.5124 -0.2566 0.0891 -179.6799 0.2316 -179.7722 -179.6271 0.369 0.1905 -179.8249 179.9593 -0.0562 0.0469 -179.8721 -179.9493 0.1317 -0.2587 179.6603 179.7568 -0.3242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00045 0.00128 0.00233 0.00605 0.00725 0.00842 0.01028 0.01186 0.01343 0.01450 0.01600 0.01700 0.01749 0.01751 0.01767 0.01802 0.01834 0.01857 0.01886 0.01913 0.01937 0.02017 0.02021 0.02032 0.02038 0.02042 0.02046 0.02054 0.02069 0.02075 0.02084 0.02094 0.02109 0.02141 0.02178 0.02191 0.02301 0.02384 0.02450 0.02489 0.02549 0.02698 0.03040 0.04523 0.05228 0.07011 0.07040 0.07527 0.09559 0.10451 0.11558 0.13529 0.14418 0.15675 0.15803 0.15875 0.15985 0.15989 0.15993 0.15998 0.16000 0.16000 0.16002 0.16007 0.16020 0.16023 0.16055 0.16074 0.16126 0.16154 0.16564 0.17213 0.19037 0.20381 0.20798 0.21552 0.21942 0.22009 0.22041 0.22082 0.22171 0.22502 0.22827 0.22976 0.23450 0.23754 0.23930 0.24037 0.24321 0.24896 0.25089 0.26768 0.27210 0.28791 0.31985 0.34210 0.35441 0.36249 0.36752 0.36890 0.36909 0.36934 0.36951 0.37024 0.37058 0.37071 0.37104 0.37170 0.37212 0.37225 0.37338 0.37408 0.37442 0.37464 0.37470 0.37495 0.37565 0.37675 0.38246 0.38402 0.38529 0.39123 0.40247 0.40473 0.40932 0.41249 0.41531 0.42356 0.43494 0.44232 0.44471 0.44763 0.44978 0.45102 0.45188 0.45396 0.45787 0.45802 0.46862 0.52939 0.54945 0.58427 0.59931 0.60778</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.81250344e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="285">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.959814e-09</scalar>
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                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 28 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 40 21 25 22 23 24 26 27 28 46 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4183 1.5146 1.3736 1.5055 1.3629 1.4111 1.3678 1.3846 1.411 1.0827 1.4258 1.3883 1.3834 1.0848 1.0827 1.0835 1.4175 1.0846 1.3803 1.4309 1.0863 1.575 1.5657 1.5676 1.4462 1.4512 1.1017 1.0919 1.0914 1.0933 1.1002 1.0884 3.8047 1.4042 1.4047 1.3884 1.0839 1.3894 1.085 1.3912 1.0845 1.3909 1.0845 1.0847 1.4055 1.405 1.3886 1.0845 1.3887 1.0846 1.3911 1.0844 1.3909 1.0844 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 25 19 19 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 19 19 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 46 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">89.6519 123.4541 146.8155 90.0677 122.7362 147.1162 90.2975 145.9669 123.5681 89.9706 147.4008 122.4645 114.6906 123.7515 121.5549 114.1178 123.1982 122.6585 122.5096 119.2319 118.2564 122.6441 119.2423 118.1087 123.5587 115.2726 121.1666 119.2099 121.82 118.9681 123.2699 118.0691 118.6547 113.4342 126.7354 119.7955 118.5421 119.3955 122.0489 119.3111 118.1857 113.6073 112.9852 108.4043 110.6233 108.0337 108.8611 107.7698 110.4574 111.3034 110.698 108.6378 108.5318 107.1002 156.2844 120.8683 121.6733 117.4332 121.3596 119.8158 118.8192 121.4466 119.5721 118.969 120.0037 119.8935 120.0949 119.882 120.0144 120.1031 119.8207 120.1024 120.074 121.5446 121.1882 117.1641 121.602 119.5173 118.8664 121.5743 119.4808 118.9446 119.8862 120.0463 120.0675 119.9151 120.0195 120.0602 119.8281 120.0794 120.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">148.2323</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 40 40 17 17 29 29 6 6 6 25 25 25 6 6 6 21 21 21 20 26 27 25 25 19 19 31 31 19 19 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 19 19 42 42 19 19 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 28 28 28 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 40 29 40 30 31 30 31 41 42 41 42 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 40 45 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">0.8088 178.3801 -176.7632 0.8081 -0.8629 -175.4363 175.4345 0.8611 -1.306 176.5197 -176.8669 0.9588 -0.8682 173.7865 -177.1038 -2.4491 -179.2518 0.2189 -3.7283 175.7425 0.8129 177.3508 -175.5995 0.9384 -174.1352 5.242 -0.5544 178.8228 172.9463 -5.2577 -0.6181 -178.8221 -0.0456 -179.4952 -179.438 1.1125 0.0298 179.211 178.2447 -2.574 171.1892 -43.535 -6.8637 138.4121 0.3076 -178.8824 179.7623 0.5723 179.9187 -0.6092 -0.5968 178.8753 0.0357 -179.0375 179.5091 0.4358 0.9036 -177.0886 179.9717 1.9796 -72.7612 108.5472 104.9399 -73.7517 33.9719 -144.1542 -147.373 34.5009 -159.8792 16.3243 21.4769 -162.3196 72.5184 -167.7763 -49.814 -74.256 45.4493 163.4116 143.9151 -95.3158 23.6784 -68.9092 51.8599 170.8541 145.5562 24.1762 -92.9387 -46.801 58.4375 179.4977 0.3475 -2.2992 178.5507 178.6399 -0.072 0.4522 -178.2597 2.3195 -178.6993 -178.5221 0.4591 1.3696 -178.9064 -179.9109 -0.1869 -0.4294 178.9503 -179.4086 -0.0289 -1.3854 179.2348 178.8909 -0.4889 177.1692 -1.4414 0.8194 -177.7912 -178.2911 1.4994 -1.9274 177.8631 0.6433 -179.304 179.2627 -0.6847 1.5676 -179.2667 -178.224 0.9417 -1.0487 179.6309 178.8986 -0.4218 -0.0363 179.284 -179.2017</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">20</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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">43</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">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.356642"
                                 y3="2.527173"
                                 z3="-0.261722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.223604"
                                 y3="2.605998"
                                 z3="-1.597944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.008773"
                                 y3="3.535675"
                                 z3="-1.415486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.161444"
                                 y3="3.482816"
                                 z3="-0.074261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.072961"
                                 y3="4.214965"
                                 z3="-2.051867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.407903"
                                 y3="4.125032"
                                 z3="0.817353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.814449"
                                 y3="4.919667"
                                 z3="-1.181954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.011939"
                                 y3="4.231505"
                                 z3="-3.116537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.655933"
                                 y3="4.86949"
                                 z3="0.219415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.611706"
                                 y3="5.499809"
                                 z3="-1.603371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.345304"
                                 y3="5.396566"
                                 z3="0.847099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.995614"
                                 y3="1.993216"
                                 z3="-2.481449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.842418"
                                 y3="2.062363"
                                 z3="-3.536591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.051599"
                                 y3="1.233017"
                                 z3="-1.890618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.746842"
                                 y3="0.718259"
                                 z3="-2.522697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.18759"
                                 y3="1.146071"
                                 z3="-0.489502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.260825"
                                 y3="1.815548"
                                 z3="0.374656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.985189"
                                 y3="0.567278"
                                 z3="-0.071244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="3.261371"
                                 y3="1.707793"
                                 z3="2.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="0.647521"
                                 y3="4.087502"
                                 z3="2.27529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.167677"
                                 y3="5.346068"
                                 z3="2.875481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.884267"
                                 y3="5.449145"
                                 z3="2.698107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.350329"
                                 y3="5.331695"
                                 z3="3.931959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.686633"
                                 y3="6.170241"
                                 z3="2.432869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.070428"
                                 y3="2.961635"
                                 z3="2.889205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.129647"
                                 y3="2.948094"
                                 z3="3.939448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.12477"
                                 y3="3.072397"
                                 z3="2.729379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.260846"
                                 y3="2.045659"
                                 z3="2.449829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.994512"
                                 y3="2.841042"
                                 z3="2.981332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.24717"
                                 y3="3.938654"
                                 z3="3.43343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.343093"
                                 y3="2.710291"
                                 z3="3.35453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.83381"
                                 y3="4.892051"
                                 z3="4.276129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.224826"
                                 y3="4.047316"
                                 z3="3.136328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.934684"
                                 y3="3.668411"
                                 z3="4.19189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.918752"
                                 y3="1.880432"
                                 z3="3.004435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.17814"
                                 y3="4.754271"
                                 z3="4.660018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.255817"
                                 y3="5.725271"
                                 z3="4.625341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.963752"
                                 y3="3.570467"
                                 z3="4.478367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.627484"
                                 y3="5.477513"
                                 z3="5.308212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="2.476328"
                                 y3="0.420567"
                                 z3="2.686839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="3.162255"
                                 y3="-0.77275"
                                 z3="2.967744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.107078"
                                 y3="0.522057"
                                 z3="2.964215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="2.474809"
                                 y3="-1.857828"
                                 z3="3.531427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.206235"
                                 y3="-0.856236"
                                 z3="2.750742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.424303"
                                 y3="-0.562852"
                                 z3="3.521879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.583207"
                                 y3="1.430058"
                                 z3="2.745269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="1.10599"
                                 y3="-1.752499"
                                 z3="3.808859">
                              <property dictRef="g:atomicType">
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                                 y3="-2.765144"
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                                 y3="-0.481924"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                        </bondArray>
                        <formula concise="C26H22BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.0958999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:2.3566,2.5272,-.2617;2.2236,2.606,-1.5979;1.0088,3.5357,-1.4155;1.1614,3.4828,-.0743;.073,4.215,-2.0519;.4079,4.125,.8174;-.8144,4.9197,-1.182;-.0119,4.2315,-3.1165;-.6559,4.8695,.2194;-1.6117,5.4998,-1.6034;-1.3453,5.3966,.8471;2.9956,1.9932,-2.4814;2.8424,2.0624,-3.5366;4.0516,1.233,-1.8906;4.7468,.7183,-2.5227;4.1876,1.1461,-.4895;3.2608,1.8155,.3747;4.9852,.5673,-.0712;3.2614,1.7078,2.0176;.6475,4.0875,2.2753;.1677,5.3461,2.8755;-.8843,5.4491,2.6981;.3503,5.3317,3.932;.6866,6.1702,2.4329;-.0704,2.9616,2.8892;.1296,2.9481,3.9394;-1.1248,3.0724,2.7294;.2608,2.0457,2.4498;3.9945,2.841,2.9813;3.2472,3.9387,3.4334;5.3431,2.7103,3.3545;3.8338,4.8921,4.2761;2.2248,4.0473,3.1363;5.9347,3.6684,4.1919;5.9188,1.8804,3.0044;5.1781,4.7543,4.66;3.2558,5.7253,4.6253;6.9638,3.5705,4.4784;5.6275,5.4775,5.3082;2.4763,.4206,2.6868;3.1623,-.7728,2.9677;1.1071,.5221,2.9642;2.4748,-1.8578,3.5314;4.2062,-.8562,2.7507;.4243,-.5629,3.5219;.5832,1.4301,2.7453;1.106,-1.7525,3.8089;2.9944,-2.7651,3.7495;-.6189,-.4819,3.7288;.5825,-2.5774,4.2399;</scalar>
                        </formula>
                     </molecule>
                  </module>
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4634 3.5281 -1.0647 -16.8069 -7.2942 2.2949</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1016.1908 -1169.0044 -836.9137 -425.4111 -452.9216 -248.7716 -377.6065 -365.6100 -195.5952 -7.5499</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8023.4900 -10122.7831 -7727.2435 -2547.9973 -2014.6953 -2705.7963 -1270.3045 -2480.2147 -1585.8581 -3322.9648 -2591.2786 -2611.5932 -492.9047 -643.2253 -768.8019</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.941366"
                                 y3="2.606722"
                                 z3="-0.135101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.796481"
                                 y3="2.778978"
                                 z3="-1.535449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.804362"
                                 y3="3.886205"
                                 z3="-1.298404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.926629"
                                 y3="3.707211"
                                 z3="0.095937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.041961"
                                 y3="4.866887"
                                 z3="-1.871045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.261769"
                                 y3="4.50788"
                                 z3="1.009165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.63718"
                                 y3="5.696574"
                                 z3="-0.95381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.039473"
                                 y3="5.018392"
                                 z3="-2.939969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.538232"
                                 y3="5.52797"
                                 z3="0.415671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.26997"
                                 y3="6.494007"
                                 z3="-1.3287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.104857"
                                 y3="6.194197"
                                 z3="1.053926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.512081"
                                 y3="2.058646"
                                 z3="-2.444566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.420621"
                                 y3="2.187425"
                                 z3="-3.51653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.414666"
                                 y3="1.114767"
                                 z3="-1.893453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.015806"
                                 y3="0.505693"
                                 z3="-2.559764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.558622"
                                 y3="0.955616"
                                 z3="-0.529952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.820871"
                                 y3="1.716515"
                                 z3="0.431362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.279698"
                                 y3="0.225367"
                                 z3="-0.173895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="3.09945"
                                 y3="1.51629"
                                 z3="1.968502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="0.389398"
                                 y3="4.360582"
                                 z3="2.383744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.187282"
                                 y3="5.356923"
                                 z3="3.259139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.287096"
                                 y3="5.308486"
                                 z3="3.300457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.196445"
                                 y3="5.192891"
                                 z3="4.268158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.110286"
                                 y3="6.359997"
                                 z3="2.94859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.363804"
                                 y3="3.018267"
                                 z3="2.934563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.050525"
                                 y3="2.939662"
                                 z3="3.781605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.646236"
                                 y3="2.744813"
                                 z3="3.274255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.657138"
                                 y3="2.288174"
                                 z3="2.182499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.910769"
                                 y3="2.616875"
                                 z3="2.731332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.791074"
                                 y3="3.971824"
                                 z3="2.382516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.811083"
                                 y3="2.290237"
                                 z3="3.758951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.497806"
                                 y3="4.957199"
                                 z3="3.058793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.125231"
                                 y3="4.264665"
                                 z3="1.57896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.549324"
                                 y3="3.268234"
                                 z3="4.413883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.951981"
                                 y3="1.251029"
                                 z3="4.037148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.382426"
                                 y3="4.606478"
                                 z3="4.073678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.371365"
                                 y3="5.998459"
                                 z3="2.783401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.250994"
                                 y3="2.98821"
                                 z3="5.191998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.948071"
                                 y3="5.373625"
                                 z3="4.591545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="2.588053"
                                 y3="0.2166"
                                 z3="2.68024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="2.427814"
                                 y3="0.156748"
                                 z3="4.075303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.195908"
                                 y3="-0.911704"
                                 z3="1.940555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.920285"
                                 y3="-0.973871"
                                 z3="4.701579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.684402"
                                 y3="1.019588"
                                 z3="4.680109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.708732"
                                 y3="-2.054605"
                                 z3="2.561034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.270533"
                                 y3="-0.893052"
                                 z3="0.858703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="1.569705"
                                 y3="-2.087079"
                                 z3="3.944626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.796697"
                                 y3="-0.988521"
                                 z3="5.778863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.424426"
                                 y3="-2.915568"
                                 z3="1.966187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.178565"
                                 y3="-2.974099"
                                 z3="4.431193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                        </bondArray>
                        <formula concise="C26H22BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.0958999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:1.9414,2.6067,-.1351;1.7965,2.779,-1.5354;.8044,3.8862,-1.2984;.9266,3.7072,.0959;.042,4.8669,-1.871;.2618,4.5079,1.0092;-.6372,5.6966,-.9538;-.0395,5.0184,-2.94;-.5382,5.528,.4157;-1.27,6.494,-1.3287;-1.1049,6.1942,1.0539;2.5121,2.0586,-2.4446;2.4206,2.1874,-3.5165;3.4147,1.1148,-1.8935;4.0158,.5057,-2.5598;3.5586,.9556,-.53;2.8209,1.7165,.4314;4.2797,.2254,-.1739;3.0995,1.5163,1.9685;.3894,4.3606,2.3837;-.1873,5.3569,3.2591;-1.2871,5.3085,3.3005;.1964,5.1929,4.2682;.1103,6.36,2.9486;.3638,3.0183,2.9346;1.0505,2.9397,3.7816;-.6462,2.7448,3.2743;.6571,2.2882,2.1825;3.9108,2.6169,2.7313;3.7911,3.9718,2.3825;4.8111,2.2902,3.759;4.4978,4.9572,3.0588;3.1252,4.2647,1.579;5.5493,3.2682,4.4139;4.952,1.251,4.0371;5.3824,4.6065,4.0737;4.3714,5.9985,2.7834;6.251,2.9882,5.192;5.9481,5.3736,4.5915;2.5881,.2166,2.6802;2.4278,.1567,4.0753;2.1959,-.9117,1.9406;1.9203,-.9739,4.7016;2.6844,1.0196,4.6801;1.7087,-2.0546,2.561;2.2705,-.8931,.8587;1.5697,-2.0871,3.9446;1.7967,-.9885,5.7789;1.4244,-2.9156,1.9662;1.1786,-2.9741,4.4312;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 1.418322 0.000000 2.069572 1.505470 0.000000 1.514644 2.068739 1.411090 0.000000 3.424848 2.747786 1.367812 2.448776 0.000000 2.782947 3.437950 2.450666 1.384592 2.910809 0.000000 4.106869 3.843615 2.339706 2.739531 1.411004 2.464624 0.000000 4.196088 3.218443 2.165327 3.445181 1.082674 3.993372 2.182203 0.000000 3.871104 4.100574 2.726904 2.358646 2.450045 1.425770 1.383364 3.430560 0.000000 5.181538 4.821546 3.332327 3.823724 2.159356 3.428780 1.084834 2.507538 2.124028 0.000000 4.854198 5.175553 3.808597 3.351086 3.410631 2.171022 2.120698 4.297529 1.082725 2.407084 0.000000 2.441256 1.362885 2.751357 3.418418 3.783734 4.794884 5.037333 3.939029 5.433376 5.934770 6.513408 0.000000 3.440866 2.159668 3.227728 4.194244 3.942735 5.525131 5.313361 3.794583 5.947794 6.078956 7.026542 1.083538 0.000000 2.736484 2.348678 3.853393 4.107161 5.045200 5.466184 6.188161 5.316442 6.358759 7.155486 7.410381 1.417495 2.184743 0.000000 3.820552 3.338031 4.830348 5.181263 5.940185 6.545804 7.153644 6.079005 7.403766 8.081761 8.463985 2.164745 2.507636 1.084579 0.000000 2.344691 2.727786 4.094486 3.858808 5.428027 5.084949 6.345163 5.938065 6.211669 7.391013 7.190232 2.444927 3.425207 1.380285 2.128752 0.000000 1.373637 2.458973 3.430153 2.768309 4.790434 3.830742 5.451393 5.518136 5.080454 6.531250 5.987367 2.912622 3.995974 2.473753 3.441045 1.430863 0.000000 3.337687 3.813283 5.171481 4.841397 6.510180 5.990268 7.397166 7.019935 7.188716 8.451523 8.131907 3.411939 4.298726 2.120422 2.416732 1.086274 2.172104 0.000000 2.637299 3.945856 4.642909 3.609403 5.942799 4.233483 6.322744 6.797841 5.633613 7.398719 6.355743 4.484899 5.567478 3.895546 4.729293 2.601436 1.574959 2.765743 0.000000 3.439362 4.454372 3.735699 2.439174 4.298870 1.388328 3.738717 5.381316 2.469130 4.592085 2.713551 5.754761 6.607701 6.162952 7.242187 5.488843 4.088392 6.227034 3.950545 0.000000 4.859589 5.793892 4.890559 3.737404 5.158630 2.446406 4.250495 6.210103 2.870145 4.849065 2.530995 7.120213 7.921903 7.584136 8.663718 6.910897 5.504350 7.620531 5.217165 1.446226 0.000000 5.433742 6.268400 5.248486 4.211129 5.357782 2.879231 4.321087 6.370528 2.988472 4.778582 2.421692 7.615806 8.364179 8.165203 9.248231 7.556487 6.165173 8.300507 5.949508 2.132959 1.101655 0.000000 5.396453 6.486058 5.750096 4.488635 6.149793 3.330847 5.312023 7.214097 3.936202 5.930269 3.609334 7.761851 8.636038 8.059373 9.120190 7.230532 5.804637 7.815439 5.218548 2.069054 1.091913 1.775022 0.000000 5.191249 5.981099 4.963703 3.980115 5.046080 2.686010 4.028345 6.041312 2.743815 4.496473 2.256947 7.304544 8.034038 7.866177 8.936885 7.293737 5.936803 8.047831 5.775566 2.096333 1.091396 1.783861 1.763752 0.000000 3.475760 4.700088 4.343433 2.974762 5.158957 2.436497 4.826463 6.218782 3.668391 5.738065 3.972441 5.871200 6.821832 6.020034 7.059587 5.144342 3.741357 5.726869 3.266951 1.451160 2.424532 2.846832 2.556457 3.351362 0.000000 4.030513 5.371530 5.173300 3.766780 6.056719 3.281443 5.733504 7.119604 4.533542 6.643288 4.762132 6.455815 7.463632 6.412931 7.411482 5.368102 3.981752 5.782814 3.084060 2.100028 2.765553 3.362633 2.458297 3.643714 1.093273 0.000000 4.282343 5.394560 4.931148 3.674482 5.608112 3.010567 5.156502 6.644840 3.991132 5.969312 4.127765 6.568920 7.472018 6.771498 7.796414 5.945927 4.600029 6.519369 4.152641 2.115716 2.652166 2.642689 2.773272 3.707821 1.100159 1.781676 0.000000 2.668705 3.919455 3.833023 2.537722 4.843493 2.541678 4.809250 5.846284 3.879030 5.807865 4.431176 4.990314 5.966486 5.059074 6.078401 4.189476 2.841657 4.788602 2.570309 2.099299 3.359972 3.761936 3.605494 4.179196 1.088430 1.770968 1.760464 0.000000 3.477799 4.764652 5.244018 4.127860 6.419665 4.456115 6.614277 7.316785 5.799170 7.639114 6.384937 5.390535 6.437448 4.887850 5.697703 3.676923 2.699701 3.780974 1.565706 3.944792 4.957869 5.881026 4.774295 5.338710 3.575385 3.064027 4.591016 3.315927 0.000000 3.409299 4.555407 4.740987 3.674713 5.740189 3.824846 5.806485 6.640575 5.003295 6.763778 5.538433 5.347598 6.313554 5.156391 6.040754 4.199288 3.136035 4.561791 2.584453 3.423819 4.302822 5.330768 4.238868 4.424026 3.600028 3.245522 4.689400 3.563178 1.404238 0.000000 4.847585 6.112067 6.646636 5.523991 7.815402 5.759820 7.968489 8.708975 7.090530 8.974134 7.586594 6.619869 7.658818 5.939813 6.613866 4.663106 3.919560 4.473627 2.595070 5.072359 5.885408 6.819665 5.475360 6.270337 4.581259 3.816289 5.497627 4.443024 1.404728 2.400568 0.000000 4.718165 5.757505 5.811516 4.805652 6.645751 4.727248 6.558639 7.521687 5.716078 7.408043 6.077786 6.529294 7.431097 6.360991 7.184456 5.456539 4.496392 5.734813 3.870916 4.206027 4.706375 5.800594 4.474351 4.607637 4.567807 4.059145 5.603770 4.758394 2.434945 1.388446 2.775077 0.000000 2.662388 3.697618 3.716031 2.709974 4.666021 2.929715 4.756156 5.568138 4.046003 5.722083 4.678931 4.629388 5.547559 4.697156 5.661451 3.947802 2.811171 4.552057 2.775963 2.853359 3.871533 4.849921 4.083035 3.918698 3.319132 3.303283 4.405444 3.219046 2.158759 1.083885 3.390107 2.133887 0.000000 5.843647 7.051082 7.451629 6.340873 8.508059 6.409920 8.542939 9.400896 7.625644 9.480804 8.008040 7.597781 8.593508 6.998334 7.656048 5.809699 5.070776 5.649664 3.879572 5.651507 6.213268 7.220733 5.690242 6.425668 5.398193 4.554880 6.321209 5.465627 2.437234 2.777217 1.389394 2.407190 3.860815 0.000000 5.320654 6.583741 7.253620 6.145684 8.490551 6.463269 8.712706 9.369513 7.845365 9.746477 8.367784 6.972659 8.021388 6.128126 6.704565 4.784048 4.214261 4.385981 2.789539 5.763699 6.623872 7.478753 6.181161 7.122395 5.038868 4.258890 5.844094 4.791770 2.157502 3.389430 1.084987 3.859941 4.296708 2.137256 0.000000 5.792559 6.903700 7.094839 6.040302 7.995506 5.968425 7.918309 8.874565 7.020282 8.775126 7.329707 7.564248 8.499139 7.188239 7.917490 6.152111 5.308477 6.200969 4.380983 5.276995 5.678758 6.750793 5.222653 5.668872 5.385774 4.650694 6.360003 5.592802 2.815349 2.407326 2.406337 1.391241 3.381626 1.390860 3.383142 0.000000 5.091800 5.970557 5.817754 4.933406 6.456630 4.717893 6.256469 7.291981 5.470982 6.998543 5.746164 6.805197 7.616988 6.829252 7.671135 6.088442 5.125541 6.487110 4.729870 4.324168 4.628083 5.723773 4.503709 4.279578 4.996492 4.623919 6.000289 5.284201 3.413205 2.145855 3.859529 1.084458 2.451443 3.391192 4.944399 2.150505 0.000000 6.862682 8.071246 8.520417 7.405111 9.589999 7.461656 9.620454 10.479527 8.680857 10.553436 9.028318 8.553401 9.547328 7.858636 8.440898 6.642365 6.003883 6.349182 4.742331 6.642891 7.127281 8.110758 6.509351 7.355958 6.305229 5.388547 7.163013 6.390489 3.416053 3.861591 2.148053 3.391335 4.945076 1.084535 2.457419 2.150311 4.289049 0.000000 6.786060 7.842700 7.960003 6.942788 8.769492 6.776208 8.615149 9.628113 7.715819 9.402375 7.932961 8.503057 9.398704 8.161569 8.864064 7.173423 6.360893 7.210926 5.465714 6.066258 6.278386 7.349747 5.763544 6.144262 6.283099 5.528665 7.220165 6.581601 3.900085 3.390795 3.390168 2.150816 4.274797 2.150171 4.277306 1.084737 2.479073 2.478410 0.000000 3.749271 4.996439 5.698874 4.650088 6.987270 5.159377 7.323835 7.845243 6.566017 8.388192 7.212083 5.446333 6.504779 4.733779 5.438722 3.434164 2.713191 3.317805 1.567575 4.700487 5.870308 6.428744 5.744975 6.629680 3.586265 3.315428 4.147932 2.875342 2.741078 3.954441 3.225748 5.124816 4.229445 4.592071 2.915373 5.387135 6.051507 5.235254 6.444976 0.000000 4.895560 6.225368 6.739523 5.540280 7.952154 5.746765 8.085533 8.884657 7.144254 9.112502 7.619664 6.792128 7.858729 6.125171 6.831368 4.808876 3.983174 4.635717 2.595777 4.968776 5.877641 6.398543 5.511709 6.717195 3.708061 3.118941 4.097505 3.355738 3.171378 4.390764 3.214315 5.325644 4.857273 4.420385 2.751422 5.341332 6.290627 4.886807 6.314627 1.405510 0.000000 4.092977 5.085595 5.953754 5.133036 7.249820 5.829261 7.750682 7.998905 7.160321 8.805958 7.885112 5.305867 6.279719 4.504616 5.057065 3.383383 3.094475 3.178995 2.590815 5.590787 6.834760 7.257508 6.832398 7.631749 4.448520 4.419773 4.819405 3.558872 4.002118 5.156426 4.516429 6.402594 5.271545 5.902088 4.082776 6.719706 7.293378 6.498071 7.785361 1.404985 2.398442 0.000000 6.017854 7.280091 7.801630 6.641673 8.991215 6.814265 9.111471 9.906620 8.166227 10.114900 8.592908 7.785485 8.819379 7.077431 7.701131 5.811711 5.126791 5.547545 3.880856 6.014347 6.826524 7.191554 6.417821 7.754656 4.634884 4.113220 4.738449 4.310713 4.553829 5.773890 4.460903 6.672327 6.216502 5.590004 3.818747 6.597043 7.635482 5.890130 7.518369 2.439046 1.388563 2.775444 0.000000 5.124192 6.520507 6.891637 5.597117 8.043744 5.613659 8.040407 9.026378 6.992590 9.039474 7.367785 7.202106 8.283617 6.614685 7.379193 5.283284 4.307689 5.170794 2.787793 4.658602 5.392420 6.005904 4.876073 6.176099 3.525170 2.676481 4.005743 3.457913 2.802327 3.901198 2.643076 4.628377 4.510208 3.651720 2.368307 4.529113 5.588604 4.105859 5.442152 2.157208 1.084491 3.387281 2.134998 0.000000 5.389920 6.336592 7.141875 6.315609 8.386209 6.896972 8.828263 9.129324 8.194320 9.852993 8.844795 6.528418 7.445697 5.726918 6.172544 4.694436 4.471432 4.391809 3.877691 6.551847 7.681990 7.983536 7.597861 8.573842 5.261406 5.183217 5.393420 4.484292 5.167272 6.378548 5.471493 7.562546 6.550123 6.820251 4.860535 7.755911 8.484746 7.279018 8.790539 2.438399 2.774919 1.388726 2.407213 3.859155 0.000000 3.653001 4.409137 5.444636 4.852866 6.752403 5.764360 7.427191 7.396702 7.022461 8.478710 7.852418 4.436491 5.352992 3.593708 4.085142 2.646717 2.700987 2.520688 2.779152 5.784902 7.131979 7.554996 7.277700 7.851179 4.821123 4.972070 5.251333 3.804692 4.303104 5.319875 4.999916 6.635253 5.277435 6.380132 4.678650 7.089766 7.457271 7.048809 8.168821 2.156420 3.387231 1.084583 3.859651 4.293323 2.136062 0.000000 6.230094 7.332200 7.984687 6.985681 9.193131 7.336287 9.457815 10.023712 8.653663 10.464547 9.170003 7.674430 8.640850 6.909331 7.417072 5.765035 5.326891 5.445519 4.385140 6.738086 7.679196 7.954285 7.415421 8.629894 5.342189 5.056110 5.357889 4.804238 5.392573 6.639651 5.449944 7.679865 6.954184 6.688568 4.753032 7.704362 8.635604 7.016335 8.674716 2.818269 2.405865 2.406229 1.391085 3.381548 1.390938 3.382274 0.000000 6.922548 8.227588 8.650745 7.423110 9.792138 7.437503 9.795057 10.745815 8.756733 10.766156 9.073890 8.798965 9.842776 8.118255 8.757272 6.832656 6.079631 6.563090 4.742372 6.490009 7.109841 7.436704 6.561470 8.053269 5.118357 4.469500 5.116519 4.996914 5.172584 6.333856 4.890482 7.074345 6.855665 5.836553 4.243227 6.860694 8.026182 5.999963 7.688988 3.417605 2.147572 3.859777 1.084448 2.455155 3.390972 4.943845 2.150065 0.000000 5.931132 6.695352 7.570083 6.899771 8.786476 7.574645 9.324462 9.442515 8.806217 10.327446 9.498280 6.736508 7.556000 5.924650 6.237348 5.076571 5.075622 4.753736 4.737835 7.361250 8.526630 8.761718 8.517870 9.419564 6.105168 6.141601 6.167544 5.264452 6.113532 7.294555 6.464043 8.521732 7.389075 7.825945 5.838926 8.757195 9.424021 8.279867 9.801357 3.416779 3.859311 2.147397 3.390934 4.943518 1.084403 2.456215 2.149818 4.288192 0.000000 7.251101 8.311469 8.946065 7.968552 10.123790 8.278333 10.367052 10.940638 9.558085 11.349745 10.033823 8.624549 9.557737 7.856215 8.308572 6.761678 6.379473 6.407842 5.469757 7.655872 8.523214 8.715461 8.227445 9.511292 6.229943 5.950708 6.113457 5.746305 6.450849 7.698579 6.431199 8.706683 8.020252 7.620404 5.678525 8.675564 9.665194 7.864952 9.615529 3.902954 3.389614 3.389947 2.150388 4.275400 2.150358 4.276194 1.084686 2.478068 2.477928 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2235620 0.1518626 0.1308328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043246057 0.038910023 0.042905974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051798554 0.037360095 -0.037129658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040640963 -0.033786757 -0.042588889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046800781 -0.038227547 0.040423913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040373586 0.030869647 -0.000549731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026139098 0.022165152 0.035249492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011931047 -0.008359360 0.015956929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003870900 0.002859064 -0.010043619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006898076 -0.005282482 -0.023718692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007144888 0.004640819 -0.001500111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006205036 0.005639315 0.000237702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035226648 -0.026243382 -0.009291375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043710 -0.000999641 -0.010771376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007921878 0.005684984 0.020041087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006588575 -0.004870197 -0.004267768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016005563 0.008201663 -0.020985647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049553660 -0.034790089 0.056462154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007488753 -0.006194446 0.002438002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004927138 -0.001684276 0.001645674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031397379 0.008134074 -0.032420812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009613652 -0.018059127 -0.006854978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016105486 0.005890231 0.004528994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142572 -0.000773904 0.013287070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007232300 0.011973234 -0.005132193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013887186 0.062330733 -0.019334711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005598704 -0.003870219 0.015321604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020622421 -0.000315346 0.000112712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067917278 0.125243805 -0.060575795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012437644 -0.021276205 -0.019918184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024255773 0.002383134 0.016669749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011102466 0.017842542 0.007938490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016763638 -0.017105386 -0.005730003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049585 -0.000084633 -0.002803268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019162547 0.002176954 -0.004409114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007489108 -0.008809467 -0.003282385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008751673 -0.012453133 -0.012354061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004525246 0.006940379 0.003110021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007995046 -0.001038685 0.002247050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004754020 0.007015905 0.006028442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016444594 0.022353490 -0.011418557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021189607 0.000311144 0.005564821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026920361 -0.059925482 0.008843783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009259531 0.018640558 -0.005026866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011290146 -0.001991911 -0.001519164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022272602 -0.004059720 -0.003495232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067582333 -0.133579211 0.053456959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008976528 0.015239355 -0.006978498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005864629 -0.009941319 0.002177867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013656055 0.000400904 0.002775001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005525697 -0.009485278 0.004677199</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.133579211</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026708746</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">-1083.46365489</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT978820.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-24T19:01:38.000</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C H C H H C H C H C C H B N C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.069564 0.264098 -0.095537 -0.002178 -0.178862 0.132452 -0.533153 0.206484 -0.382811 0.240162 0.184818 -0.329809 0.213726 -0.564934 0.238818 -0.185534 0.565716 0.261609 -0.918165 0.013074 -0.398907 0.119862 0.176348 0.232705 -0.455430 0.245125 0.203226 0.174633 0.776552 -0.467696 0.039180 -0.290267 0.339907 -0.495086 0.237843 -0.518152 0.205184 0.223044 0.219448 1.023149 -0.048811 -0.625393 -0.506569 0.229555 -0.229792 0.078620 -0.351731 0.226582 0.216797 0.220538</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  C  1S</scalar>
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                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
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                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.0958999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:1.9414,2.6067,-.1351;1.7965,2.779,-1.5354;.8044,3.8862,-1.2984;.9266,3.7072,.0959;.042,4.8669,-1.871;.2618,4.5079,1.0092;-.6372,5.6966,-.9538;-.0395,5.0184,-2.94;-.5382,5.528,.4157;-1.27,6.494,-1.3287;-1.1049,6.1942,1.0539;2.5121,2.0586,-2.4446;2.4206,2.1874,-3.5165;3.4147,1.1148,-1.8935;4.0158,.5057,-2.5598;3.5586,.9556,-.53;2.8209,1.7165,.4314;4.2797,.2254,-.1739;3.0995,1.5163,1.9685;.3894,4.3606,2.3837;-.1873,5.3569,3.2591;-1.2871,5.3085,3.3005;.1964,5.1929,4.2682;.1103,6.36,2.9486;.3638,3.0183,2.9346;1.0505,2.9397,3.7816;-.6462,2.7448,3.2743;.6571,2.2882,2.1825;3.9108,2.6169,2.7313;3.7911,3.9718,2.3825;4.8111,2.2902,3.759;4.4978,4.9572,3.0588;3.1252,4.2647,1.579;5.5493,3.2682,4.4139;4.952,1.251,4.0371;5.3824,4.6065,4.0737;4.3714,5.9985,2.7834;6.251,2.9882,5.192;5.9481,5.3736,4.5915;2.5881,.2166,2.6802;2.4278,.1567,4.0753;2.1959,-.9117,1.9406;1.9203,-.9739,4.7016;2.6844,1.0196,4.6801;1.7087,-2.0546,2.561;2.2705,-.8931,.8587;1.5697,-2.0871,3.9446;1.7967,-.9885,5.7789;1.4244,-2.9156,1.9662;1.1786,-2.9741,4.4312;</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-IRENE5342</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ph_biphenylene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="1.941366"
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                  </atom>
                  <atom elementType="C"
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                        x3="1.796481"
                        y3="2.778978"
                        z3="-1.535449">
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                        id="a3"
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                        y3="3.886205"
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                     </property>
                  </atom>
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                  </atom>
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                        id="a5"
                        x3="0.041961"
                        y3="4.866887"
                        z3="-1.871045">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.261769"
                        y3="4.50788"
                        z3="1.009165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63718"
                        y3="5.696574"
                        z3="-0.95381">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.039473"
                        y3="5.018392"
                        z3="-2.939969">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.538232"
                        y3="5.52797"
                        z3="0.415671">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.26997"
                        y3="6.494007"
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                        y3="2.058646"
                        z3="-2.444566">
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                  </atom>
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                        id="a14"
                        x3="3.414666"
                        y3="1.114767"
                        z3="-1.893453">
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                  </atom>
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                        id="a15"
                        x3="4.015806"
                        y3="0.505693"
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                  </atom>
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                        id="a16"
                        x3="3.558622"
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                        id="a17"
                        x3="2.820871"
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                        id="a18"
                        x3="4.279698"
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                  </atom>
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                        x3="3.09945"
                        y3="1.51629"
                        z3="1.968502">
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                     </property>
                  </atom>
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                        id="a20"
                        x3="0.389398"
                        y3="4.360582"
                        z3="2.383744">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a21"
                        x3="-0.187282"
                        y3="5.356923"
                        z3="3.259139">
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                  </atom>
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                        id="a22"
                        x3="-1.287096"
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                        id="a23"
                        x3="0.196445"
                        y3="5.192891"
                        z3="4.268158">
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                     </property>
                  </atom>
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                        id="a24"
                        x3="0.110286"
                        y3="6.359997"
                        z3="2.94859">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="0.363804"
                        y3="3.018267"
                        z3="2.934563">
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                     </property>
                  </atom>
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                        id="a26"
                        x3="1.050525"
                        y3="2.939662"
                        z3="3.781605">
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                     </property>
                  </atom>
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                        id="a27"
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                        y3="2.744813"
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                  </atom>
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                        id="a28"
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                        z3="2.182499">
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                        id="a29"
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                        id="a30"
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                        id="a31"
                        x3="4.811083"
                        y3="2.290237"
                        z3="3.758951">
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                     </property>
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                        id="a32"
                        x3="4.497806"
                        y3="4.957199"
                        z3="3.058793">
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                        id="a33"
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                        y3="4.264665"
                        z3="1.57896">
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                        y3="3.268234"
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
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                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
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                  <bond atomRefs2="a31 a34" order="S"/>
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               <formula concise="C26H22BN"/>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:1.9414,2.6067,-.1351;1.7965,2.779,-1.5354;.8044,3.8862,-1.2984;.9266,3.7072,.0959;.042,4.8669,-1.871;.2618,4.5079,1.0092;-.6372,5.6966,-.9538;-.0395,5.0184,-2.94;-.5382,5.528,.4157;-1.27,6.494,-1.3287;-1.1049,6.1942,1.0539;2.5121,2.0586,-2.4446;2.4206,2.1874,-3.5165;3.4147,1.1148,-1.8935;4.0158,.5057,-2.5598;3.5586,.9556,-.53;2.8209,1.7165,.4314;4.2797,.2254,-.1739;3.0995,1.5163,1.9685;.3894,4.3606,2.3837;-.1873,5.3569,3.2591;-1.2871,5.3085,3.3005;.1964,5.1929,4.2682;.1103,6.36,2.9486;.3638,3.0183,2.9346;1.0505,2.9397,3.7816;-.6462,2.7448,3.2743;.6571,2.2882,2.1825;3.9108,2.6169,2.7313;3.7911,3.9718,2.3825;4.8111,2.2902,3.759;4.4978,4.9572,3.0588;3.1252,4.2647,1.579;5.5493,3.2682,4.4139;4.952,1.251,4.0371;5.3824,4.6065,4.0737;4.3714,5.9985,2.7834;6.251,2.9882,5.192;5.9481,5.3736,4.5915;2.5881,.2166,2.6802;2.4278,.1567,4.0753;2.1959,-.9117,1.9406;1.9203,-.9739,4.7016;2.6844,1.0196,4.6801;1.7087,-2.0546,2.561;2.2705,-.8931,.8587;1.5697,-2.0871,3.9446;1.7967,-.9885,5.7789;1.4244,-2.9156,1.9662;1.1786,-2.9741,4.4312;</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">ph_biphenylene</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 28 29 29 30 30 31 31 32 32 34 34 36 40 40 41 41 42 42 43 43 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 40 21 25 22 23 24 26 27 28 46 30 31 32 33 34 35 36 37 36 38 39 41 42 43 44 45 46 47 48 47 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4183 1.5146 1.3736 1.5055 1.3629 1.4111 1.3678 1.3846 1.411 1.0827 1.4258 1.3883 1.3834 1.0848 1.0827 1.0835 1.4175 1.0846 1.3803 1.4309 1.0863 1.575 1.5657 1.5676 1.4462 1.4512 1.1017 1.0919 1.0914 1.0933 1.1002 1.0884 3.8047 1.4042 1.4047 1.3884 1.0839 1.3894 1.085 1.3912 1.0845 1.3909 1.0845 1.0847 1.4055 1.405 1.3886 1.0845 1.3887 1.0846 1.3911 1.0844 1.3909 1.0844 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 25 19 19 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 19 19 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 46 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">89.6519 123.4541 146.8155 90.0677 122.7362 147.1162 90.2975 145.9669 123.5681 89.9706 147.4008 122.4645 114.6906 123.7515 121.5549 114.1178 123.1982 122.6585 122.5096 119.2319 118.2564 122.6441 119.2423 118.1087 123.5587 115.2726 121.1666 119.2099 121.82 118.9681 123.2699 118.0691 118.6547 113.4342 126.7354 119.7955 118.5421 119.3955 122.0489 119.3111 118.1857 113.6073 112.9852 108.4043 110.6233 108.0337 108.8611 107.7698 110.4574 111.3034 110.698 108.6378 108.5318 107.1002 156.2844 120.8683 121.6733 117.4332 121.3596 119.8158 118.8192 121.4466 119.5721 118.969 120.0037 119.8935 120.0949 119.882 120.0144 120.1031 119.8207 120.1024 120.074 121.5446 121.1882 117.1641 121.602 119.5173 118.8664 121.5743 119.4808 118.9446 119.8862 120.0463 120.0675 119.9151 120.0195 120.0602 119.8281 120.0794 120.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">148.2323</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">26.8206</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 40 40 17 17 29 29 6 6 6 25 25 25 6 6 6 21 21 21 20 26 27 25 25 19 19 31 31 19 19 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 19 19 42 42 19 19 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 29 29 29 29 40 40 40 40 21 21 21 21 21 21 25 25 25 25 25 25 28 28 28 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 40 29 40 30 31 30 31 41 42 41 42 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 40 45 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">0.8088 178.3801 -176.7632 0.8081 -0.8629 -175.4363 175.4345 0.8611 -1.306 176.5197 -176.8669 0.9588 -0.8682 173.7865 -177.1038 -2.4491 -179.2518 0.2189 -3.7283 175.7425 0.8129 177.3508 -175.5995 0.9384 -174.1352 5.242 -0.5544 178.8228 172.9463 -5.2577 -0.6181 -178.8221 -0.0456 -179.4952 -179.438 1.1125 0.0298 179.211 178.2447 -2.574 171.1892 -43.535 -6.8637 138.4121 0.3076 -178.8824 179.7623 0.5723 179.9187 -0.6092 -0.5968 178.8753 0.0357 -179.0375 179.5091 0.4358 0.9036 -177.0886 179.9717 1.9796 -72.7612 108.5472 104.9399 -73.7517 33.9719 -144.1542 -147.373 34.5009 -159.8792 16.3243 21.4769 -162.3196 72.5184 -167.7763 -49.814 -74.256 45.4493 163.4116 143.9151 -95.3158 23.6784 -68.9092 51.8599 170.8541 145.5562 24.1762 -92.9387 -46.801 58.4375 179.4977 0.3475 -2.2992 178.5507 178.6399 -0.072 0.4522 -178.2597 2.3195 -178.6993 -178.5221 0.4591 1.3696 -178.9064 -179.9109 -0.1869 -0.4294 178.9503 -179.4086 -0.0289 -1.3854 179.2348 178.8909 -0.4889 177.1692 -1.4414 0.8194 -177.7912 -178.2911 1.4994 -1.9274 177.8631 0.6433 -179.304 179.2627 -0.6847 1.5676 -179.2667 -178.224 0.9417 -1.0487 179.6309 178.8986 -0.4218 -0.0363 179.284 -179.2017 0.1187</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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"
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                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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                     <array cmlx:templateRef="junk"
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                            size="8">Angle between quadratic step and forces= 68.07 degrees.</array>
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                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00037751 0.00000008</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="285">2.68023 2.86226 2.59577 2.84492 2.57548 2.66659 2.58477 2.61649 2.66642 2.04596 2.69434 2.62353 2.61417 2.05004 2.04605 2.04759 2.67868 2.04956 2.60836 2.70395 2.05276 2.97623 2.95875 2.96227 2.73296 2.74229 2.08183 2.06342 2.06243 2.06600 2.07899 2.05684 7.18975 2.65362 2.65455 2.62378 2.04825 2.62558 2.05033 2.62907 2.04933 2.62834 2.04947 2.04986 2.65602 2.65504 2.62401 2.04939 2.62431 2.04958 2.62876 2.04931 2.62850 2.04923 2.04976 1.56473 2.15468 2.56241 1.57198 2.14215 2.56766 1.57599 2.54762 2.15669 1.57027 2.57268 2.13740 2.00172 2.15988 2.12153 1.99172 2.15026 2.14075 2.13819 2.08099 2.06396 2.14056 2.08116 2.06138 2.15650 2.01189 2.11476 2.08060 2.12616 2.07639 2.15146 2.06070 2.07092 1.97981 2.21207 2.09070 2.06894 2.08383 2.13018 2.08243 2.06283 1.98282 1.97196 1.89201 1.93076 1.88553 1.89999 1.88092 1.92787 1.94258 1.93210 1.89609 1.89421 1.86923 2.72762 2.10959 2.12355 2.04960 2.11812 2.09118 2.07380 2.11964 2.08693 2.07640 2.09446 2.09254 2.09605 2.09233 2.09464 2.09620 2.09127 2.09617 2.09570 2.12131 2.11517 2.04490 2.12236 2.08598 2.07460 2.12186 2.08537 2.07595 2.09241 2.09519 2.09559 2.09292 2.09473 2.09544 2.09139 2.09579 2.09594 2.58711 0.46812 0.01410 3.11331 -3.08513 0.01409 -0.01504 -3.06243 3.06195 0.01455 -0.02279 3.08084 -3.08692 0.01671 -0.01513 3.03364 -3.09104 -0.04227 -3.12852 0.00384 -0.06504 3.06732 0.01417 3.09567 -3.06513 0.01637 -3.03976 0.09094 -0.00964 3.12106 3.01906 -0.09115 -0.01082 -3.12103 -0.00083 -3.13279 -3.13180 0.01943 0.00055 3.12781 3.11096 -0.04497 2.98774 -0.75964 -0.11984 2.41597 0.00537 -3.12204 3.13742 0.01001 3.14017 -0.01063 -0.01042 3.12197 0.00061 -3.12481 3.13302 0.00760 0.01578 -3.09076 3.14111 0.03457 -1.26997 1.89448 1.83148 -1.28725 0.59303 -2.51582 -2.57206 0.60228 -2.79040 0.28487 0.37488 -2.83304 1.26587 -2.92807 -0.86925 -1.29611 0.79312 2.85195 2.51108 -1.66429 0.41253 -1.20313 0.90468 2.98151 2.54060 0.42207 -1.62195 -0.81657 1.02027 3.13286 0.00610 -0.04013 3.11629 3.11781 -0.00132 0.00789 -3.11124 0.04049 -3.11888 -3.11579 0.00802 0.02391 -3.12250 -3.14001 -0.00324 -0.00750 3.12326 -3.13128 -0.00051 -0.02418 3.12824 3.12224 -0.00853 3.09210 -0.02526 0.01427 -3.10309 -3.11167 0.02630 -0.03360 3.10436 0.01122 -3.12946 3.12874 -0.01195 0.02735 -3.12881 -3.11064 0.01639 -0.01828 3.13516 3.12241 -0.00734 -0.00065 3.12909 -3.12768 0.00207</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">0.000011 0.000002 0.001885 0.000378</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.390238e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 1.418322 0.000000 2.069572 1.505470 0.000000 1.514644 2.068739 1.411090 0.000000 3.424848 2.747786 1.367812 2.448776 0.000000 2.782947 3.437950 2.450666 1.384592 2.910809 0.000000 4.106869 3.843615 2.339706 2.739531 1.411004 2.464624 0.000000 4.196088 3.218443 2.165327 3.445181 1.082674 3.993372 2.182203 0.000000 3.871104 4.100574 2.726904 2.358646 2.450045 1.425770 1.383364 3.430560 0.000000 5.181538 4.821546 3.332327 3.823724 2.159356 3.428780 1.084834 2.507538 2.124028 0.000000 4.854198 5.175553 3.808597 3.351086 3.410631 2.171022 2.120698 4.297529 1.082725 2.407084 0.000000 2.441256 1.362885 2.751357 3.418418 3.783734 4.794884 5.037333 3.939029 5.433376 5.934770 6.513408 0.000000 3.440866 2.159668 3.227728 4.194244 3.942735 5.525131 5.313361 3.794583 5.947794 6.078956 7.026542 1.083538 0.000000 2.736484 2.348678 3.853393 4.107161 5.045200 5.466184 6.188161 5.316442 6.358759 7.155486 7.410381 1.417495 2.184743 0.000000 3.820552 3.338031 4.830348 5.181263 5.940185 6.545804 7.153644 6.079005 7.403766 8.081761 8.463985 2.164745 2.507636 1.084579 0.000000 2.344691 2.727786 4.094486 3.858808 5.428027 5.084949 6.345163 5.938065 6.211669 7.391013 7.190232 2.444927 3.425207 1.380285 2.128752 0.000000 1.373637 2.458973 3.430153 2.768309 4.790434 3.830742 5.451393 5.518136 5.080454 6.531250 5.987367 2.912622 3.995974 2.473753 3.441045 1.430863 0.000000 3.337687 3.813283 5.171481 4.841397 6.510180 5.990268 7.397166 7.019935 7.188716 8.451523 8.131907 3.411939 4.298726 2.120422 2.416732 1.086274 2.172104 0.000000 2.637299 3.945856 4.642909 3.609403 5.942799 4.233483 6.322744 6.797841 5.633613 7.398719 6.355743 4.484899 5.567478 3.895546 4.729293 2.601436 1.574959 2.765743 0.000000 3.439362 4.454372 3.735699 2.439174 4.298870 1.388328 3.738717 5.381316 2.469130 4.592085 2.713551 5.754761 6.607701 6.162952 7.242187 5.488843 4.088392 6.227034 3.950545 0.000000 4.859589 5.793892 4.890559 3.737404 5.158630 2.446406 4.250495 6.210103 2.870145 4.849065 2.530995 7.120213 7.921903 7.584136 8.663718 6.910897 5.504350 7.620531 5.217165 1.446226 0.000000 5.433742 6.268400 5.248486 4.211129 5.357782 2.879231 4.321087 6.370528 2.988472 4.778582 2.421692 7.615806 8.364179 8.165203 9.248231 7.556487 6.165173 8.300507 5.949508 2.132959 1.101655 0.000000 5.396453 6.486058 5.750096 4.488635 6.149793 3.330847 5.312023 7.214097 3.936202 5.930269 3.609334 7.761851 8.636038 8.059373 9.120190 7.230532 5.804637 7.815439 5.218548 2.069054 1.091913 1.775022 0.000000 5.191249 5.981099 4.963703 3.980115 5.046080 2.686010 4.028345 6.041312 2.743815 4.496473 2.256947 7.304544 8.034038 7.866177 8.936885 7.293737 5.936803 8.047831 5.775566 2.096333 1.091396 1.783861 1.763752 0.000000 3.475760 4.700088 4.343433 2.974762 5.158957 2.436497 4.826463 6.218782 3.668391 5.738065 3.972441 5.871200 6.821832 6.020034 7.059587 5.144342 3.741357 5.726869 3.266951 1.451160 2.424532 2.846832 2.556457 3.351362 0.000000 4.030513 5.371530 5.173300 3.766780 6.056719 3.281443 5.733504 7.119604 4.533542 6.643288 4.762132 6.455815 7.463632 6.412931 7.411482 5.368102 3.981752 5.782814 3.084060 2.100028 2.765553 3.362633 2.458297 3.643714 1.093273 0.000000 4.282343 5.394560 4.931148 3.674482 5.608112 3.010567 5.156502 6.644840 3.991132 5.969312 4.127765 6.568920 7.472018 6.771498 7.796414 5.945927 4.600029 6.519369 4.152641 2.115716 2.652166 2.642689 2.773272 3.707821 1.100159 1.781676 0.000000 2.668705 3.919455 3.833023 2.537722 4.843493 2.541678 4.809250 5.846284 3.879030 5.807865 4.431176 4.990314 5.966486 5.059074 6.078401 4.189476 2.841657 4.788602 2.570309 2.099299 3.359972 3.761936 3.605494 4.179196 1.088430 1.770968 1.760464 0.000000 3.477799 4.764652 5.244018 4.127860 6.419665 4.456115 6.614277 7.316785 5.799170 7.639114 6.384937 5.390535 6.437448 4.887850 5.697703 3.676923 2.699701 3.780974 1.565706 3.944792 4.957869 5.881026 4.774295 5.338710 3.575385 3.064027 4.591016 3.315927 0.000000 3.409299 4.555407 4.740987 3.674713 5.740189 3.824846 5.806485 6.640575 5.003295 6.763778 5.538433 5.347598 6.313554 5.156391 6.040754 4.199288 3.136035 4.561791 2.584453 3.423819 4.302822 5.330768 4.238868 4.424026 3.600028 3.245522 4.689400 3.563178 1.404238 0.000000 4.847585 6.112067 6.646636 5.523991 7.815402 5.759820 7.968489 8.708975 7.090530 8.974134 7.586594 6.619869 7.658818 5.939813 6.613866 4.663106 3.919560 4.473627 2.595070 5.072359 5.885408 6.819665 5.475360 6.270337 4.581259 3.816289 5.497627 4.443024 1.404728 2.400568 0.000000 4.718165 5.757505 5.811516 4.805652 6.645751 4.727248 6.558639 7.521687 5.716078 7.408043 6.077786 6.529294 7.431097 6.360991 7.184456 5.456539 4.496392 5.734813 3.870916 4.206027 4.706375 5.800594 4.474351 4.607637 4.567807 4.059145 5.603770 4.758394 2.434945 1.388446 2.775077 0.000000 2.662388 3.697618 3.716031 2.709974 4.666021 2.929715 4.756156 5.568138 4.046003 5.722083 4.678931 4.629388 5.547559 4.697156 5.661451 3.947802 2.811171 4.552057 2.775963 2.853359 3.871533 4.849921 4.083035 3.918698 3.319132 3.303283 4.405444 3.219046 2.158759 1.083885 3.390107 2.133887 0.000000 5.843647 7.051082 7.451629 6.340873 8.508059 6.409920 8.542939 9.400896 7.625644 9.480804 8.008040 7.597781 8.593508 6.998334 7.656048 5.809699 5.070776 5.649664 3.879572 5.651507 6.213268 7.220733 5.690242 6.425668 5.398193 4.554880 6.321209 5.465627 2.437234 2.777217 1.389394 2.407190 3.860815 0.000000 5.320654 6.583741 7.253620 6.145684 8.490551 6.463269 8.712706 9.369513 7.845365 9.746477 8.367784 6.972659 8.021388 6.128126 6.704565 4.784048 4.214261 4.385981 2.789539 5.763699 6.623872 7.478753 6.181161 7.122395 5.038868 4.258890 5.844094 4.791770 2.157502 3.389430 1.084987 3.859941 4.296708 2.137256 0.000000 5.792559 6.903700 7.094839 6.040302 7.995506 5.968425 7.918309 8.874565 7.020282 8.775126 7.329707 7.564248 8.499139 7.188239 7.917490 6.152111 5.308477 6.200969 4.380983 5.276995 5.678758 6.750793 5.222653 5.668872 5.385774 4.650694 6.360003 5.592802 2.815349 2.407326 2.406337 1.391241 3.381626 1.390860 3.383142 0.000000 5.091800 5.970557 5.817754 4.933406 6.456630 4.717893 6.256469 7.291981 5.470982 6.998543 5.746164 6.805197 7.616988 6.829252 7.671135 6.088442 5.125541 6.487110 4.729870 4.324168 4.628083 5.723773 4.503709 4.279578 4.996492 4.623919 6.000289 5.284201 3.413205 2.145855 3.859529 1.084458 2.451443 3.391192 4.944399 2.150505 0.000000 6.862682 8.071246 8.520417 7.405111 9.589999 7.461656 9.620454 10.479527 8.680857 10.553436 9.028318 8.553401 9.547328 7.858636 8.440898 6.642365 6.003883 6.349182 4.742331 6.642891 7.127281 8.110758 6.509351 7.355958 6.305229 5.388547 7.163013 6.390489 3.416053 3.861591 2.148053 3.391335 4.945076 1.084535 2.457419 2.150311 4.289049 0.000000 6.786060 7.842700 7.960003 6.942788 8.769492 6.776208 8.615149 9.628113 7.715819 9.402375 7.932961 8.503057 9.398704 8.161569 8.864064 7.173423 6.360893 7.210926 5.465714 6.066258 6.278386 7.349747 5.763544 6.144262 6.283099 5.528665 7.220165 6.581601 3.900085 3.390795 3.390168 2.150816 4.274797 2.150171 4.277306 1.084737 2.479073 2.478410 0.000000 3.749271 4.996439 5.698874 4.650088 6.987270 5.159377 7.323835 7.845243 6.566017 8.388192 7.212083 5.446333 6.504779 4.733779 5.438722 3.434164 2.713191 3.317805 1.567575 4.700487 5.870308 6.428744 5.744975 6.629680 3.586265 3.315428 4.147932 2.875342 2.741078 3.954441 3.225748 5.124816 4.229445 4.592071 2.915373 5.387135 6.051507 5.235254 6.444976 0.000000 4.895560 6.225368 6.739523 5.540280 7.952154 5.746765 8.085533 8.884657 7.144254 9.112502 7.619664 6.792128 7.858729 6.125171 6.831368 4.808876 3.983174 4.635717 2.595777 4.968776 5.877641 6.398543 5.511709 6.717195 3.708061 3.118941 4.097505 3.355738 3.171378 4.390764 3.214315 5.325644 4.857273 4.420385 2.751422 5.341332 6.290627 4.886807 6.314627 1.405510 0.000000 4.092977 5.085595 5.953754 5.133036 7.249820 5.829261 7.750682 7.998905 7.160321 8.805958 7.885112 5.305867 6.279719 4.504616 5.057065 3.383383 3.094475 3.178995 2.590815 5.590787 6.834760 7.257508 6.832398 7.631749 4.448520 4.419773 4.819405 3.558872 4.002118 5.156426 4.516429 6.402594 5.271545 5.902088 4.082776 6.719706 7.293378 6.498071 7.785361 1.404985 2.398442 0.000000 6.017854 7.280091 7.801630 6.641673 8.991215 6.814265 9.111471 9.906620 8.166227 10.114900 8.592908 7.785485 8.819379 7.077431 7.701131 5.811711 5.126791 5.547545 3.880856 6.014347 6.826524 7.191554 6.417821 7.754656 4.634884 4.113220 4.738449 4.310713 4.553829 5.773890 4.460903 6.672327 6.216502 5.590004 3.818747 6.597043 7.635482 5.890130 7.518369 2.439046 1.388563 2.775444 0.000000 5.124192 6.520507 6.891637 5.597117 8.043744 5.613659 8.040407 9.026378 6.992590 9.039474 7.367785 7.202106 8.283617 6.614685 7.379193 5.283284 4.307689 5.170794 2.787793 4.658602 5.392420 6.005904 4.876073 6.176099 3.525170 2.676481 4.005743 3.457913 2.802327 3.901198 2.643076 4.628377 4.510208 3.651720 2.368307 4.529113 5.588604 4.105859 5.442152 2.157208 1.084491 3.387281 2.134998 0.000000 5.389920 6.336592 7.141875 6.315609 8.386209 6.896972 8.828263 9.129324 8.194320 9.852993 8.844795 6.528418 7.445697 5.726918 6.172544 4.694436 4.471432 4.391809 3.877691 6.551847 7.681990 7.983536 7.597861 8.573842 5.261406 5.183217 5.393420 4.484292 5.167272 6.378548 5.471493 7.562546 6.550123 6.820251 4.860535 7.755911 8.484746 7.279018 8.790539 2.438399 2.774919 1.388726 2.407213 3.859155 0.000000 3.653001 4.409137 5.444636 4.852866 6.752403 5.764360 7.427191 7.396702 7.022461 8.478710 7.852418 4.436491 5.352992 3.593708 4.085142 2.646717 2.700987 2.520688 2.779152 5.784902 7.131979 7.554996 7.277700 7.851179 4.821123 4.972070 5.251333 3.804692 4.303104 5.319875 4.999916 6.635253 5.277435 6.380132 4.678650 7.089766 7.457271 7.048809 8.168821 2.156420 3.387231 1.084583 3.859651 4.293323 2.136062 0.000000 6.230094 7.332200 7.984687 6.985681 9.193131 7.336287 9.457815 10.023712 8.653663 10.464547 9.170003 7.674430 8.640850 6.909331 7.417072 5.765035 5.326891 5.445519 4.385140 6.738086 7.679196 7.954285 7.415421 8.629894 5.342189 5.056110 5.357889 4.804238 5.392573 6.639651 5.449944 7.679865 6.954184 6.688568 4.753032 7.704362 8.635604 7.016335 8.674716 2.818269 2.405865 2.406229 1.391085 3.381548 1.390938 3.382274 0.000000 6.922548 8.227588 8.650745 7.423110 9.792138 7.437503 9.795057 10.745815 8.756733 10.766156 9.073890 8.798965 9.842776 8.118255 8.757272 6.832656 6.079631 6.563090 4.742372 6.490009 7.109841 7.436704 6.561470 8.053269 5.118357 4.469500 5.116519 4.996914 5.172584 6.333856 4.890482 7.074345 6.855665 5.836553 4.243227 6.860694 8.026182 5.999963 7.688988 3.417605 2.147572 3.859777 1.084448 2.455155 3.390972 4.943845 2.150065 0.000000 5.931132 6.695352 7.570083 6.899771 8.786476 7.574645 9.324462 9.442515 8.806217 10.327446 9.498280 6.736508 7.556000 5.924650 6.237348 5.076571 5.075622 4.753736 4.737835 7.361250 8.526630 8.761718 8.517870 9.419564 6.105168 6.141601 6.167544 5.264452 6.113532 7.294555 6.464043 8.521732 7.389075 7.825945 5.838926 8.757195 9.424021 8.279867 9.801357 3.416779 3.859311 2.147397 3.390934 4.943518 1.084403 2.456215 2.149818 4.288192 0.000000 7.251101 8.311469 8.946065 7.968552 10.123790 8.278333 10.367052 10.940638 9.558085 11.349745 10.033823 8.624549 9.557737 7.856215 8.308572 6.761678 6.379473 6.407842 5.469757 7.655872 8.523214 8.715461 8.227445 9.511292 6.229943 5.950708 6.113457 5.746305 6.450849 7.698579 6.431199 8.706683 8.020252 7.620404 5.678525 8.675564 9.665194 7.864952 9.615529 3.902954 3.389614 3.389947 2.150388 4.275400 2.150358 4.276194 1.084686 2.478068 2.477928 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2235620 0.1518626 0.1308328</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">-1083.46365489</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">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   153 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  0 Test12= 6.31D-14 1.00D-09 XBig12= 1.98D+02 4.23D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    37 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  1 Test12= 6.31D-14 1.00D-09 XBig12= 2.14D+01 7.76D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  2 Test12= 6.31D-14 1.00D-09 XBig12= 6.93D-01 9.67D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  3 Test12= 6.31D-14 1.00D-09 XBig12= 8.70D-03 1.14D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  4 Test12= 6.31D-14 1.00D-09 XBig12= 8.50D-05 5.28D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  5 Test12= 6.31D-14 1.00D-09 XBig12= 6.45D-07 4.44D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">150 vectors produced by pass  6 Test12= 6.31D-14 1.00D-09 XBig12= 4.48D-09 3.21D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">83 vectors produced by pass  7 Test12= 6.31D-14 1.00D-09 XBig12= 2.92D-11 2.87D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.31D-14 1.00D-09 XBig12= 2.06D-13 2.27D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 6.31D-14 1.00D-09 XBig12= 1.39D-15 2.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1139 with   153 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      384.59 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">91 92 93 94 95 96 97 98 99 100</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">-0.334786 -0.330137 -0.324551 -0.285650 -0.264050 -0.011408 0.011508 0.032446 0.036786 0.043234</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.127539 1.164452 1.193063 1.331609 1.413222 1.107096 1.233166 1.160713 0.209597 0.146345</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.078752037093D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT314456.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-24T19:45:13.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-10.30070 -10.29854 -10.29809 -10.29549 -10.29431 -10.29418 -10.29285 -10.29283 -10.29260 -10.29252 -10.29215 -10.29064 -10.29044 -10.28970 -10.28961 -10.28862 -10.28826 -10.28743 -10.28505 -10.27930 -10.27888 -10.27602 -6.85416 -1.05559 -1.00510 -0.96493 -0.95967 -0.94431 -0.90041 -0.86577 -0.85707 -0.85322 -0.84940 -0.84344 -0.84126 -0.82283 -0.80060 -0.76466 -0.72757 -0.71515 -0.70920 -0.70392 -0.69806 -0.69209 -0.66553 -0.64996 -0.63314 -0.61490 -0.61055 -0.58185 -0.57496 -0.56792 -0.56080 -0.55625 -0.54840 -0.54302 -0.54006 -0.53818 -0.53312 -0.52944 -0.51253 -0.51110 -0.50415 -0.49849 -0.49277 -0.49106 -0.48403 -0.47931 -0.47814 -0.46692 -0.46309 -0.45993 -0.45278 -0.44415 -0.43670 -0.42901 -0.42686 -0.42307 -0.41295 -0.39911 -0.38436 -0.37775 -0.36888 -0.34932 -0.33839 -0.33479 -0.33014 -0.32455 -0.28565 -0.26405</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="664">-0.01141 0.01151 0.03245 0.03679 0.04323 0.04448 0.04597 0.04804 0.05162 0.05441 0.05646 0.05769 0.06009 0.06410 0.06950 0.07057 0.07169 0.07534 0.08310 0.08780 0.09021 0.09324 0.09427 0.09784 0.10049 0.10581 0.10716 0.10890 0.11335 0.11640 0.11992 0.12397 0.12718 0.13100 0.13683 0.14035 0.14367 0.14694 0.15027 0.15280 0.15635 0.15693 0.16099 0.16285 0.16407 0.16501 0.16864 0.16897 0.17094 0.17376 0.17428 0.17581 0.17760 0.17885 0.18183 0.18408 0.18670 0.19051 0.19204 0.19378 0.19590 0.19695 0.19865 0.20083 0.20140 0.20391 0.20570 0.20749 0.21188 0.21384 0.21593 0.21854 0.21927 0.22079 0.22721 0.22813 0.23061 0.23113 0.23229 0.23530 0.23613 0.23947 0.24154 0.24436 0.24646 0.24832 0.25328 0.25443 0.25519 0.25893 0.26069 0.26348 0.26598 0.26983 0.27291 0.27465 0.27840 0.27953 0.28101 0.28415 0.28687 0.29032 0.29350 0.29608 0.29814 0.30114 0.30297 0.30462 0.30683 0.30903 0.31145 0.31465 0.31596 0.31877 0.32112 0.32217 0.32340 0.32727 0.33009 0.33130 0.33335 0.33393 0.33616 0.34082 0.34137 0.34363 0.34682 0.34844 0.35034 0.35528 0.35962 0.36009 0.36457 0.36550 0.36556 0.36814 0.37252 0.37441 0.37788 0.37845 0.38101 0.38465 0.38740 0.38857 0.38991 0.39541 0.39884 0.40252 0.40261 0.40584 0.40726 0.40766 0.40907 0.41124 0.41399 0.42105 0.42382 0.42773 0.43163 0.43214 0.43385 0.43664 0.44522 0.44957 0.45199 0.45590 0.45928 0.46397 0.46654 0.46879 0.47955 0.48484 0.48696 0.48964 0.49376 0.50517 0.51061 0.52436 0.53643 0.54441 0.55028 0.56068 0.56440 0.57316 0.57872 0.58773 0.59288 0.60314 0.61298 0.62067 0.62399 0.63131 0.63313 0.63499 0.63759 0.64130 0.64775 0.65192 0.65440 0.65702 0.66016 0.66492 0.66658 0.67408 0.67957 0.68063 0.68647 0.68918 0.69189 0.69449 0.69747 0.70412 0.71361 0.71492 0.71840 0.72156 0.72712 0.72784 0.73278 0.73800 0.74140 0.74329 0.74713 0.75197 0.75744 0.76030 0.76498 0.76834 0.76928 0.77707 0.77823 0.78681 0.79210 0.79750 0.80250 0.80896 0.81072 0.81197 0.81491 0.82459 0.82476 0.82786 0.82909 0.83345 0.83580 0.83745 0.84266 0.84801 0.85047 0.85598 0.85828 0.86325 0.86468 0.87014 0.87557 0.88207 0.88591 0.88689 0.88986 0.89262 0.89561 0.90487 0.90999 0.91469 0.91586 0.92249 0.92884 0.93334 0.93937 0.94262 0.94557 0.95012 0.95620 0.95846 0.96105 0.96621 0.96721 0.97321 0.97588 0.98149 0.99151 0.99521 0.99801 1.00458 1.01012 1.01485 1.01889 1.02128 1.02973 1.03721 1.04016 1.04360 1.04737 1.05751 1.06517 1.06937 1.07281 1.07807 1.08241 1.09200 1.09874 1.10628 1.10911 1.11265 1.11983 1.12288 1.12399 1.13391 1.13766 1.14117 1.14675 1.15117 1.15670 1.15949 1.16122 1.17108 1.17845 1.18270 1.19198 1.19567 1.20403 1.20814 1.21298 1.21821 1.22188 1.22572 1.24446 1.24686 1.25627 1.26299 1.27052 1.27330 1.29050 1.29404 1.30928 1.32900 1.34338 1.34682 1.36114 1.36708 1.37712 1.40636 1.41171 1.43119 1.43885 1.45548 1.46969 1.48058 1.49887 1.51383 1.51894 1.52920 1.53637 1.54583 1.55696 1.56629 1.57354 1.57727 1.59556 1.60396 1.60520 1.60993 1.62288 1.62538 1.63198 1.63257 1.63555 1.63984 1.64242 1.65225 1.65530 1.65857 1.66242 1.66796 1.66831 1.67163 1.68122 1.68975 1.69314 1.70150 1.70818 1.71146 1.72832 1.73028 1.73174 1.73566 1.75049 1.75133 1.75477 1.75994 1.76603 1.77106 1.78017 1.78489 1.79081 1.80346 1.80961 1.81652 1.82085 1.83242 1.83468 1.84059 1.84300 1.85039 1.85354 1.86740 1.87454 1.87905 1.89541 1.89783 1.90291 1.91220 1.92136 1.92702 1.93310 1.94254 1.94743 1.95088 1.95534 1.96718 1.97406 1.98134 1.98412 1.98772 1.99363 1.99942 2.00617 2.01158 2.01548 2.02430 2.02754 2.03176 2.04000 2.04303 2.05164 2.06061 2.06330 2.06671 2.07503 2.07619 2.08540 2.09054 2.09527 2.09879 2.10613 2.10824 2.11704 2.12939 2.14411 2.15576 2.15783 2.16436 2.17003 2.17388 2.17927 2.18712 2.19173 2.21676 2.21974 2.22414 2.23724 2.24221 2.25670 2.26727 2.28551 2.28788 2.30698 2.32368 2.33773 2.34507 2.35104 2.37216 2.38657 2.39939 2.41457 2.42279 2.43948 2.44316 2.44952 2.47573 2.48727 2.50727 2.52590 2.52670 2.53525 2.54073 2.55126 2.56108 2.56944 2.57791 2.58015 2.58524 2.59040 2.59646 2.60518 2.61087 2.62283 2.64476 2.65708 2.66897 2.67974 2.69252 2.70456 2.71407 2.73179 2.73885 2.74213 2.75702 2.76229 2.77049 2.77664 2.78045 2.78273 2.78556 2.80058 2.80776 2.81176 2.81852 2.82381 2.83060 2.83534 2.83858 2.84078 2.84872 2.85498 2.85699 2.85916 2.86557 2.86901 2.87392 2.88707 2.89695 2.89871 2.90351 2.91270 2.91524 2.92729 2.93178 2.94326 2.94689 2.95068 2.95698 2.96267 2.96515 2.97175 2.97663 2.97830 2.98970 2.99247 3.00227 3.00998 3.01574 3.01956 3.02424 3.04570 3.05482 3.05696 3.06380 3.06795 3.07780 3.08494 3.08865 3.10198 3.12298 3.12902 3.13985 3.16231 3.19918 3.21417 3.21589 3.22062 3.24440 3.25204 3.27299 3.28350 3.30373 3.33017 3.34318 3.35119 3.36063 3.38069 3.46559 3.48827 3.49002 3.49639 3.51000 3.51450 3.53379 3.55228 3.57870 3.61635 3.62606 3.63749 3.63896 3.64846 3.66809 3.67622 3.68448 3.69928 3.71925 3.72527 3.73136 3.75074 3.79099 3.82475 3.86336 3.88353 3.91019 3.92754 3.96181 3.98233 4.04414 4.09794 4.11280 4.11988 4.12451 4.13152 4.14684 4.16600 4.17841 4.22327 4.25424 4.26494 4.29006 4.29612 4.32569 4.33795 4.42149 4.47025 4.54431 4.89763 4.94320 4.95759 4.98881 5.01922 5.19389 14.90851 23.69592 23.77763 23.80503 23.84154 24.06019 24.06753 24.07161 24.09637 24.10578 24.11166 24.12256 24.12954 24.13582 24.14853 24.20356 24.21171 24.22245 24.24111 24.24288 24.24725 24.28460 24.30849 24.32969 24.33308 24.33702 24.49277 35.77344</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">91 92 93 94 95 96 97 98 99 100</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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0.47646 0.38819 0.22930 0.18005 -0.35594 0.00733 -0.21681 -0.11353 0.01682 0.00983 0.01832 0.00528 0.00599 1.10447 0.88461 0.17169 0.22599 0.23638 0.75917 0.42795 0.51282 0.52913 0.46123 0.34909 0.27051 0.19717 -0.19095 -0.04987 0.24450 -0.03802 0.01409 0.01033 0.02235 0.00722 0.00614 1.10447 0.88461 0.16878 0.23070 0.23424 0.75967 0.42420 0.51919 0.52754 0.45957 0.33021 0.18678 0.27210 -0.24646 0.06682 -0.06785 0.09216 0.01885 0.00514 0.01505 0.01017 0.01057 1.10440 0.88469 0.17790 0.23039 0.23142 0.75370 0.44582 0.52010 0.52111 0.46004 0.34425 0.18178 0.25557 -0.04932 0.02360 0.06451 0.10042 0.01771 0.00565 0.01521 0.00974 0.00967 0.27398 0.47544 0.03380 -0.03264 0.00614 0.01154 0.00710 1.10440 0.88469 0.17675 0.22650 0.23632 0.75391 0.44404 0.51388 0.52928 0.45895 0.34986 0.24840 0.18269 0.12300 0.06221 0.06640 0.03850 0.01479 0.01010 0.02030 0.00677 0.00603 0.27301 0.48101 0.03150 -0.03382 0.00531 0.00446 0.01545 1.10444 0.88467 0.17157 0.22561 0.23883 0.75867 0.43259 0.51379 0.53458 0.45635 0.34076 0.24919 0.17431 0.32757 0.00571 0.06121 -0.03029 0.01548 0.01110 0.01968 0.00610 0.00670 0.27244 0.49295 0.02671 -0.05719 0.00571 0.00439 0.01432 0.27240 0.49264 0.02477 -0.05404 0.00625 0.01085 0.00729 0.27240 0.49333 0.02288 -0.03257 0.00668 0.01130 0.00629</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C H C H H C H C H C C H B N C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.057065 -0.023290 0.222491 -0.261794 -0.347417 0.112683 -0.443289 0.208146 -0.458513 0.234387 0.190173 -0.209609 0.227140 -0.370145 0.232999 -0.287163 0.597598 0.228182 -0.941044 0.386598 -0.413451 0.186138 0.165422 0.164598 -0.565091 0.210204 0.201498 0.197863 0.670920 0.029310 -0.219129 -0.556518 0.189307 -0.331447 0.240877 -0.411967 0.238798 0.231640 0.226436 0.478682 -0.156007 -0.006493 -0.308351 0.224635 -0.457740 0.223071 -0.508608 0.240677 0.239831 0.219697</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30 31 32 34 36 40 41 42 43 45 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C C C C C C C B N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.057065 -0.023290 0.222491 -0.261794 -0.139271 0.112683 -0.208903 -0.268341 0.017531 -0.137147 -0.058981 0.597598 -0.941044 0.386598 0.102707 0.044474 0.670920 0.218617 0.021748 -0.317719 -0.099807 -0.185531 0.478682 0.068628 0.216578 -0.067674 -0.217909 -0.288911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">319.535 -44.199 419.568 19.183 -8.235 414.669</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.330 -37.938 386.988 12.684 0.468 398.541</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">-4.9613 -0.0006 -0.0004 -0.0003 2.1082 3.5355 25.0821 31.2495 41.3644</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">25.0715 31.2377 41.3606 45.2722 60.7085 72.4751 86.5213 90.5661 110.5793 133.8978 149.0484 157.3521 187.4046 202.1389 216.7805 241.0373 255.7397 263.2981 280.5734 283.7872 310.1198 347.6893 367.1414 379.3661 407.8043 422.8673 432.9189 462.1023 471.7561 473.3682 494.9237 555.7455 558.0930 600.7473 614.9467 630.9357 635.8363 637.3995 652.7154 657.2012 675.6942 716.4741 724.3105 731.5314 737.5814 746.6064 772.1003 776.5959 787.7287 798.2780 824.4536 858.0829 877.4839 887.4939 897.7832 910.1352 933.3877 944.1510 961.6835 975.9504 988.3473 998.4295 1000.0407 1007.7435 1013.4683 1021.6650 1023.8685 1024.7795 1030.6203 1035.6172 1050.9275 1063.0285 1065.0041 1077.7061 1091.7257 1113.0137 1120.7193 1126.0055 1137.7222 1153.4956 1166.4427 1178.8036 1186.6929 1187.4555 1193.1639 1201.9331 1220.0710 1221.8417 1226.3338 1242.9488 1255.5342 1278.2380 1302.6516 1312.2712 1314.8124 1328.8278 1361.8714 1367.3149 1401.2172 1407.0983 1443.7860 1450.7105 1471.0979 1476.8080 1477.2269 1495.5833 1497.3301 1500.0944 1507.9863 1514.0777 1521.5931 1534.2479 1535.8337 1543.6586 1635.9541 1639.0432 1647.7385 1659.8730 1667.7820 1668.7326 1674.8206 1738.8573 2975.6071 2992.4730 3088.1231 3091.2484 3135.8032 3168.1489 3169.6409 3180.2897 3182.8272 3187.9182 3188.2998 3190.8154 3194.6892 3197.3546 3199.2912 3205.6004 3207.5820 3211.4965 3213.1318 3215.9794 3216.1123 3221.6431</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.4554 4.9116 4.5610 4.3330 4.3676 3.6329 3.9133 4.1851 5.0271 3.5275 2.5456 4.4450 4.1405 1.9977 2.8455 4.6364 2.3771 2.2484 2.2698 3.3737 2.7704 5.5003 3.6044 3.4159 2.8028 2.9000 3.9320 4.3834 3.6327 4.2823 4.9304 3.6702 4.1237 5.8348 5.3375 6.3509 6.2860 6.3836 5.9019 5.5253 4.7858 1.5307 1.7497 3.3875 5.5699 4.0841 1.9115 1.5860 1.5364 2.3979 4.6469 5.7863 1.2576 1.2450 1.4057 4.7081 1.4554 4.0285 1.4867 1.3982 1.3050 2.5715 1.8806 3.1462 1.4358 5.1265 5.3179 1.4480 1.3162 1.3165 3.1203 2.3815 2.1039 1.7325 1.3855 1.6479 1.6529 1.2725 2.1365 2.8061 1.4564 2.0432 1.1346 1.1323 2.0736 1.4171 1.1646 2.2315 1.1762 1.9635 2.8138 4.2312 3.0827 3.6199 3.8301 4.3922 1.5423 1.4105 2.3397 2.6135 2.3680 1.2260 2.1261 1.6220 1.5655 2.1961 1.0447 1.0661 1.1840 1.2752 4.6876 2.1373 2.2176 1.8717 5.1395 5.2257 8.6521 9.1191 5.6603 5.6504 6.7625 8.3453 1.0549 1.0543 1.0840 1.0807 1.1041 1.0976 1.0876 1.0856 1.0855 1.0886 1.0879 1.0881 1.0917 1.0925 1.0921 1.0950 1.0960 1.0963 1.0992 1.0961 1.0926 1.0950</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0017 0.0028 0.0046 0.0052 0.0095 0.0112 0.0173 0.0202 0.0362 0.0373 0.0333 0.0648 0.0857 0.0481 0.0788 0.1587 0.0916 0.0918 0.1053 0.1601 0.1570 0.3918 0.2863 0.2896 0.2746 0.3055 0.4342 0.5515 0.4763 0.5654 0.7116 0.6679 0.7567 1.2407 1.1892 1.4895 1.4973 1.5281 1.4815 1.4061 1.2874 0.4630 0.5408 1.0681 1.7853 1.3413 0.6714 0.5636 0.5617 0.9003 1.8610 2.5102 0.5705 0.5777 0.6676 2.2978 0.7471 2.1158 0.8101 0.7846 0.7511 1.5103 1.1081 1.8825 0.8689 3.1527 3.2846 0.8959 0.8237 0.8319 2.0305 1.5856 1.4060 1.1856 0.9729 1.2028 1.2232 0.9505 1.6294 2.1998 1.1675 1.6728 0.9414 0.9407 1.7393 1.2061 1.0214 1.9628 1.0422 1.7873 2.6134 4.0732 3.0821 3.6728 3.9011 4.5695 1.6854 1.5537 2.7066 3.0488 2.9083 1.5202 2.7109 2.0843 2.0128 2.8942 1.3800 1.4134 1.5863 1.7224 6.3944 2.9642 3.0819 2.6277 8.1042 8.2713 13.8404 14.8030 9.2762 9.2706 11.1762 14.8668 5.5029 5.5628 6.0905 6.0845 6.3969 6.4912 6.4380 6.4693 6.4791 6.5181 6.5158 6.5272 6.5648 6.5804 6.5860 6.6294 6.6438 6.6620 6.6862 6.6794 6.6588 6.6962</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.01E-6</scalar>
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                         dictRef="cc:dipole"
                         size="3"
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                        y3="-0.98852094"
                        z3="5.77886253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.4244258"
                        y3="-2.91556805"
                        z3="1.96618736"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.17856537"
                        y3="-2.97409872"
                        z3="4.43119299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.0958999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H22BN/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,36,47,32,34,43,45,14,7,30,31,41,42,12,5,16,9,29,40,2,3,17,6,1,4,19,20/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;s19;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:1.9414,2.6067,-.1351;1.7965,2.779,-1.5354;.8044,3.8862,-1.2984;.9266,3.7072,.0959;.042,4.8669,-1.871;.2618,4.5079,1.0092;-.6372,5.6966,-.9538;-.0395,5.0184,-2.94;-.5382,5.528,.4157;-1.27,6.494,-1.3287;-1.1049,6.1942,1.0539;2.5121,2.0586,-2.4446;2.4206,2.1874,-3.5165;3.4147,1.1148,-1.8935;4.0158,.5057,-2.5598;3.5586,.9556,-.53;2.8209,1.7165,.4314;4.2797,.2254,-.1739;3.0995,1.5163,1.9685;.3894,4.3606,2.3837;-.1873,5.3569,3.2591;-1.2871,5.3085,3.3005;.1964,5.1929,4.2682;.1103,6.36,2.9486;.3638,3.0183,2.9346;1.0505,2.9397,3.7816;-.6462,2.7448,3.2743;.6571,2.2882,2.1825;3.9108,2.6169,2.7313;3.7911,3.9718,2.3825;4.8111,2.2902,3.759;4.4978,4.9572,3.0588;3.1252,4.2647,1.579;5.5493,3.2682,4.4139;4.952,1.251,4.0371;5.3824,4.6065,4.0737;4.3714,5.9985,2.7834;6.251,2.9882,5.192;5.9481,5.3736,4.5915;2.5881,.2166,2.6802;2.4278,.1567,4.0753;2.1959,-.9117,1.9406;1.9203,-.9739,4.7016;2.6844,1.0196,4.6801;1.7087,-2.0546,2.561;2.2705,-.8931,.8587;1.5697,-2.0871,3.9446;1.7967,-.9885,5.7789;1.4244,-2.9156,1.9662;1.1786,-2.9741,4.4312;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
