<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264977</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="9.43483"
                        y3="-0.07714"
                        z3="-0.97914"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-9.43456"
                        y3="0.06465"
                        z3="0.98132"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.48899"
                        y3="0.03413"
                        z3="0.59055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.48907"
                        y3="-0.05491"
                        z3="-0.58871"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.94481"
                        y3="-0.00112"
                        z3="0.1095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94489"
                        y3="-0.01828"
                        z3="-0.10776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9269"
                        y3="0.08685"
                        z3="1.28893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.92698"
                        y3="-0.10891"
                        z3="-1.28699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.34788"
                        y3="0.05142"
                        z3="0.79918"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.34795"
                        y3="-0.07151"
                        z3="-0.79739"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0157"
                        y3="-1.17606"
                        z3="0.65502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.01417"
                        y3="-1.26381"
                        z3="-0.4687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.01336"
                        y3="1.24488"
                        z3="0.47321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.01505"
                        y3="1.1567"
                        z3="-0.65611"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.33174"
                        y3="-1.21401"
                        z3="0.19549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.3302"
                        y3="-1.23338"
                        z3="-0.00858"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.32939"
                        y3="1.21629"
                        z3="0.01298"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.33109"
                        y3="1.19649"
                        z3="-0.19673"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.99169"
                        y3="-0.01553"
                        z3="-0.12632"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.99176"
                        y3="-0.00085"
                        z3="0.12783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.34316"
                        y3="-0.04967"
                        z3="-0.59817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-8.34325"
                        y3="0.03517"
                        z3="0.59949"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30277"
                        y3="0.96256"
                        z3="1.16488"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.30374"
                        y3="-0.79845"
                        z3="1.29696"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.30345"
                        y3="-0.98384"
                        z3="-1.1624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3032"
                        y3="0.77708"
                        z3="-1.29566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.13329"
                        y3="0.83215"
                        z3="-0.5959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13395"
                        y3="-0.9293"
                        z3="-0.46508"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13355"
                        y3="-0.8498"
                        z3="0.59964"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.13385"
                        y3="0.91133"
                        z3="0.46457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.73841"
                        y3="1.01266"
                        z3="1.87072"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73939"
                        y3="-0.74331"
                        z3="2.00084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.73905"
                        y3="0.71927"
                        z3="-2.0011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.73889"
                        y3="-1.03635"
                        z3="-1.86632"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.50368"
                        y3="-2.10548"
                        z3="0.90226"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50088"
                        y3="-2.2193"
                        z3="-0.5722"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49951"
                        y3="2.19981"
                        z3="0.57894"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.50246"
                        y3="2.08524"
                        z3="-0.90547"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.84879"
                        y3="-2.16816"
                        z3="0.0856"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.84599"
                        y3="-2.16052"
                        z3="0.24477"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.84462"
                        y3="2.14433"
                        z3="-0.23826"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.84758"
                        y3="2.1512"
                        z3="-0.08908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="C20H20N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2273999999999</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=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1113.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000264977.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=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">6/7=3,19=2,28=1,40=-1,79=1/1,7</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">000264977</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">21 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 12 14 15 35 16 36 17 37 18 38 19 39 20 40 19 41 20 42 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.1566 1.1566 1.5347 1.5336 1.1075 1.1075 1.5336 1.1075 1.1075 1.5373 1.1079 1.1079 1.5373 1.1079 1.1079 1.5034 1.1096 1.1096 1.5034 1.1096 1.1096 1.4048 1.4048 1.4048 1.4048 1.3945 1.0896 1.3945 1.0896 1.3945 1.0896 1.3945 1.0896 1.4055 1.0908 1.4055 1.0908 1.4055 1.0908 1.4055 1.0908 1.4319 1.4319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 13 13 12 14 14 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 19 41 41 20 42 42 17 21 21 18 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.2607 109.8746 109.872 109.9708 109.9733 105.7433 111.2609 109.871 109.8753 109.9728 109.9714 105.7432 111.3745 110.1159 110.1196 109.6797 109.68 105.7153 111.3746 110.1184 110.1173 109.6794 109.6802 105.7152 110.6425 109.9682 109.9669 110.5505 110.5551 105.0188 110.6426 109.9672 109.9679 110.5546 110.551 105.0188 120.2211 120.2193 119.558 120.2195 120.2208 119.5581 120.4139 119.9117 119.6744 120.4139 119.9112 119.6749 120.4138 119.9112 119.6749 120.4137 119.9117 119.6745 119.6949 120.2884 120.0167 119.6948 120.2883 120.0169 119.6949 120.2881 120.0171 119.6949 120.2882 120.0168 120.2243 119.8877 119.888 120.2243 119.8877 119.8879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="4">A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">21 22 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">19 20 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">41 42 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9958</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9843</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0106</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.942</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 13 11 13 11 13 12 14 12 14 12 14 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 17 21 17 21 18 22 18 22 15 21 15 21 16 22 16 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-179.9445 58.0262 -57.9141 -57.9155 -179.9448 64.1149 58.025 -64.0043 -179.9446 -179.9568 58.1405 -58.0512 58.07 -63.8327 179.9756 -57.985 -179.8878 63.9206 -179.9361 -58.0321 58.1596 -57.9659 63.9382 -179.8702 58.0892 179.9932 -63.8151 -179.9808 -57.5698 57.6032 -57.8257 64.5853 179.7583 57.8593 -179.7297 -64.5567 -179.9955 -57.58 57.593 57.8464 -179.7381 -64.5651 -57.8383 64.5772 179.7502 -89.8251 89.7015 148.1047 -32.3688 32.2467 -148.2268 -89.7223 89.8041 148.2059 -32.2677 32.348 -148.1256 179.7163 -0.2189 0.1866 -179.7486 -179.7167 0.22 -0.187 179.7497 179.7159 -0.2199 0.1863 -179.7494 -179.7164 0.2195 -0.1869 179.749 -0.0729 179.9175 179.8625 -0.1471 -0.0724 179.9171 179.8635 -0.147 0.0735 -179.9174 -179.8634 0.1458 0.0734 -179.9169 -179.8626 0.147 -0.042 179.9817 179.9676 -0.0087 -0.0424 179.9791 179.968 -0.0105 0.0417 -179.982 -179.9674 0.009 0.0419 -179.9796 -179.9677 0.0108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 10791 LenP2D= 33809.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 8.10D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 234</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="120">0.00041 0.00273 0.00274 0.00308 0.00319 0.00321 0.00721 0.01496 0.01510 0.01670 0.01929 0.02015 0.02020 0.02022 0.02060 0.02062 0.02067 0.02068 0.02091 0.02092 0.02092 0.02105 0.02113 0.02115 0.02115 0.02147 0.03450 0.03450 0.03473 0.03473 0.03888 0.04119 0.04120 0.04707 0.04779 0.04783 0.04888 0.05262 0.05461 0.06050 0.07676 0.08302 0.08369 0.08374 0.08406 0.08998 0.09280 0.12181 0.12187 0.12239 0.12240 0.12802 0.12810 0.15873 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.21168 0.21895 0.21901 0.21948 0.21999 0.22034 0.22052 0.22564 0.22961 0.23267 0.23996 0.24142 0.24733 0.24981 0.25140 0.25752 0.28722 0.28760 0.29090 0.29097 0.30434 0.32021 0.32369 0.32629 0.32646 0.32646 0.32717 0.32823 0.32823 0.32824 0.32858 0.32868 0.32868 0.32868 0.34440 0.34722 0.34722 0.34722 0.34816 0.34864 0.34865 0.34865 0.35313 0.40703 0.40721 0.41255 0.41276 0.41581 0.41585 0.44776 0.44779 0.44787 0.45324 0.45396 0.45538 0.46548 0.55774 1.20951 1.30073</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.69030961D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00246791 0.00000321 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.26072 2.26072 2.92044 2.91862 2.09755 2.09778 2.91862 2.09755 2.09778 2.94100 2.09506 2.09507 2.94101 2.09505 2.09507 2.87017 2.09261 2.09315 2.87017 2.09315 2.09261 2.68427 2.68352 2.68352 2.68427 2.66031 2.07211 2.66099 2.07196 2.66100 2.07196 2.66031 2.07211 2.68850 2.06865 2.68801 2.06867 2.68801 2.06867 2.68850 2.06865 2.72050 2.72050 1.97153 1.90854 1.90860 1.90881 1.90836 1.85433 1.97155 1.90853 1.90859 1.90878 1.90837 1.85433 1.96492 1.91597 1.91514 1.90446 1.90429 1.85581 1.96491 1.91596 1.91516 1.90446 1.90429 1.85581 1.96093 1.89585 1.89393 1.92231 1.92216 1.86588 1.96091 1.89393 1.89584 1.92219 1.92231 1.86589 2.10829 2.11127 2.06302 2.11125 2.10831 2.06302 2.11694 2.08296 2.08326 2.11651 2.08327 2.08340 2.11651 2.08328 2.08339 2.11694 2.08297 2.08326 2.09306 2.10458 2.08554 2.09347 2.10437 2.08533 2.09347 2.10438 2.08533 2.09306 2.10458 2.08554 2.08337 2.10000 2.09980 2.08337 2.09985 2.09996 3.14421 3.14196 3.13888 3.14244 3.14130 1.01133 -1.01241 -1.01191 3.14132 1.11757 1.01185 -1.11812 3.14132 -3.13502 1.02292 -1.01059 1.01833 -1.10691 -3.14042 -1.00544 -3.13068 1.11900 3.13471 -1.02326 1.01027 -1.01865 1.10657 3.14009 1.00511 3.13033 -1.11933 3.13984 -1.01225 1.01025 -1.01159 1.11951 -3.14118 1.00926 3.14036 -1.12033 -3.14017 -1.01057 1.01193 1.01128 3.14088 -1.11981 -1.00957 1.12003 -3.14066 -1.50501 1.59842 2.66216 -0.51759 0.60845 -2.57130 -1.59840 1.50498 2.57132 -0.60848 0.51758 -2.66222 3.10106 -0.04657 -0.00340 3.13216 -3.10093 0.04564 0.00347 -3.13315 3.10087 -0.04569 -0.00348 3.13314 -3.10100 0.04662 0.00342 -3.13215 0.00060 3.13726 -3.13496 0.00170 0.00069 3.13783 -3.13594 0.00120 -0.00074 -3.13781 3.13588 -0.00119 -0.00056 -3.13729 3.13501 -0.00172 0.00220 3.13960 -3.13451 0.00289 0.00224 3.13971 -3.13494 0.00252 -0.00214 -3.13954 3.13498 -0.00242 -0.00231 -3.13977 3.13448 -0.00299</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="224">0.00024 0.00024 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00039 0.00003 0.00003 -0.00039 0.00003 0.00003 0.00015 -0.00001 0.00005 0.00015 0.00005 -0.00001 -0.00002 -0.00010 -0.00009 -0.00002 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00001 -0.00002 -0.00008 -0.00003 -0.00007 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00007 0.00003 0.00001 0.00003 0.00004 -0.00004 0.00005 -0.00008 -0.00011 0.00010 0.00016 -0.00012 0.00007 -0.00009 -0.00012 0.00009 0.00016 -0.00012 0.00028 0.00016 0.00013 -0.00032 -0.00033 0.00007 0.00027 0.00014 0.00017 -0.00033 -0.00032 0.00007 -0.00010 0.00013 -0.00002 0.00013 -0.00010 -0.00002 0.00005 0.00000 -0.00005 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00007 0.00005 0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00006 0.00004 0.00002 0.00007 -0.00010 0.00003 0.00007 -0.00004 -0.00003 -0.00372 -0.00086 0.00145 -0.00169 0.00003 0.00002 0.00005 0.00005 0.00004 0.00006 0.00002 0.00001 0.00003 -0.00066 -0.00076 -0.00050 -0.00067 -0.00078 -0.00051 -0.00066 -0.00076 -0.00050 0.00072 0.00082 0.00055 0.00073 0.00083 0.00056 0.00072 0.00082 0.00055 -0.00033 -0.00043 -0.00019 -0.00033 -0.00043 -0.00019 -0.00033 -0.00043 -0.00019 0.00035 0.00021 0.00046 0.00035 0.00021 0.00046 0.00036 0.00022 0.00047 0.00387 0.00399 0.00369 0.00381 0.00400 0.00412 -0.00395 -0.00384 -0.00408 -0.00397 -0.00378 -0.00367 0.00015 -0.00008 0.00004 -0.00020 -0.00013 -0.00006 -0.00001 0.00006 0.00011 0.00004 0.00000 -0.00007 -0.00013 0.00010 -0.00002 0.00021 -0.00005 0.00003 0.00019 0.00026 0.00005 0.00005 0.00011 0.00012 0.00000 -0.00006 -0.00007 -0.00013 0.00000 -0.00002 -0.00023 -0.00024 0.00003 0.00014 -0.00004 0.00006 -0.00007 -0.00002 -0.00007 -0.00003 -0.00001 -0.00011 0.00005 -0.00005 0.00005 0.00000 0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="224">2.26095 2.26095 2.92044 2.91861 2.09754 2.09778 2.91861 2.09755 2.09777 2.94060 2.09509 2.09510 2.94062 2.09508 2.09510 2.87032 2.09260 2.09320 2.87032 2.09320 2.09260 2.68425 2.68342 2.68343 2.68425 2.66023 2.07213 2.66099 2.07196 2.66100 2.07196 2.66023 2.07213 2.68849 2.06863 2.68794 2.06864 2.68794 2.06865 2.68849 2.06863 2.72048 2.72048 1.97147 1.90857 1.90861 1.90883 1.90840 1.85429 1.97148 1.90856 1.90861 1.90881 1.90841 1.85429 1.96498 1.91588 1.91502 1.90456 1.90445 1.85569 1.96498 1.91587 1.91505 1.90455 1.90445 1.85569 1.96121 1.89602 1.89406 1.92199 1.92184 1.86595 1.96118 1.89406 1.89600 1.92186 1.92199 1.86596 2.10819 2.11140 2.06299 2.11137 2.10821 2.06300 2.11699 2.08296 2.08321 2.11654 2.08326 2.08338 2.11653 2.08326 2.08338 2.11698 2.08297 2.08322 2.09299 2.10462 2.08556 2.09341 2.10439 2.08538 2.09342 2.10438 2.08538 2.09300 2.10462 2.08556 2.08344 2.09991 2.09983 2.08344 2.09982 2.09993 3.14049 3.14109 3.14033 3.14075 3.14133 1.01136 -1.01237 -1.01186 3.14135 1.11763 1.01186 -1.11811 3.14135 -3.13568 1.02216 -1.01109 1.01766 -1.10769 -3.14094 -1.00610 -3.13144 1.11850 3.13543 -1.02244 1.01082 -1.01793 1.10740 3.14066 1.00583 3.13115 -1.11878 3.13951 -1.01268 1.01006 -1.01192 1.11908 -3.14137 1.00893 3.13992 -1.12052 -3.13982 -1.01036 1.01239 1.01163 3.14109 -1.11935 -1.00921 1.12025 -3.14019 -1.50114 1.60241 2.66586 -0.51378 0.61245 -2.56718 -1.60235 1.50114 2.56724 -0.61245 0.51381 -2.66588 3.10121 -0.04664 -0.00337 3.13196 -3.10105 0.04558 0.00346 -3.13309 3.10097 -0.04565 -0.00348 3.13308 -3.10113 0.04671 0.00340 -3.13195 0.00056 3.13729 -3.13477 0.00196 0.00073 3.13788 -3.13582 0.00132 -0.00074 -3.13787 3.13581 -0.00132 -0.00056 -3.13731 3.13478 -0.00196 0.00224 3.13974 -3.13455 0.00295 0.00217 3.13968 -3.13502 0.00249 -0.00215 -3.13965 3.13504 -0.00247 -0.00226 -3.13977 3.13454 -0.00297</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">0.000289 0.000037 0.008098 0.002468</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.004393e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">21 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 12 14 15 35 16 36 17 37 18 38 19 39 20 40 19 41 20 42 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.1963 1.1963 1.5454 1.5445 1.11 1.1101 1.5445 1.11 1.1101 1.5563 1.1087 1.1087 1.5563 1.1087 1.1087 1.5188 1.1074 1.1076 1.5188 1.1076 1.1074 1.4205 1.4201 1.4201 1.4205 1.4078 1.0965 1.4081 1.0964 1.4081 1.0964 1.4078 1.0965 1.4227 1.0947 1.4224 1.0947 1.4224 1.0947 1.4227 1.0947 1.4396 1.4396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 13 13 12 14 14 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 19 41 41 20 42 42 17 21 21 18 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">112.9604 109.3514 109.3545 109.3665 109.3409 106.2454 112.9616 109.351 109.3542 109.3652 109.3415 106.2454 112.5818 109.7768 109.7294 109.1176 109.1078 106.3299 112.5808 109.7765 109.7308 109.1172 109.1077 106.3302 112.3529 108.6244 108.5142 110.1401 110.1319 106.9071 112.3519 108.5139 108.6234 110.1334 110.1404 106.9076 120.7964 120.9667 118.2021 120.9655 120.7973 118.2022 121.2917 119.3451 119.3623 121.2669 119.3627 119.3698 121.267 119.3631 119.3693 121.2918 119.3452 119.362 119.9236 120.5833 119.4925 119.947 120.5717 119.4808 119.9468 120.5719 119.4807 119.9235 120.5836 119.4924 119.3683 120.3213 120.31 119.3682 120.3127 120.3187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="3">A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">21 22 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">19 20 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">41 42 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1497</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0208</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8446</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 13 11 13 11 13 12 14 12 14 12 14 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 17 21 17 21 18 22 18 22 15 21 15 21 16 22 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">179.9831 57.9452 -58.007 -57.9779 179.9842 64.032 57.9746 -64.0633 179.9845 -179.6235 58.609 -57.9023 58.346 -63.4215 -179.9329 -57.6074 -179.3749 64.1137 179.6056 -58.6283 57.8841 -58.3645 63.4016 179.914 57.5886 179.3547 -64.1329 179.8993 -57.9975 57.8831 -57.9601 64.1432 -179.9762 57.8261 179.9293 -64.1901 -179.9186 -57.9014 57.9791 57.9421 179.9593 -64.1602 -57.8442 64.173 -179.9465 -86.2305 91.583 152.5306 -29.6559 34.8619 -147.3246 -91.5818 86.2291 147.3257 -34.8634 29.6553 -152.5338 177.6775 -2.668 -0.1951 179.4594 -177.6699 2.615 0.1989 -179.5163 177.6667 -2.6179 -0.1996 179.5159 -177.6741 2.6708 0.1959 -179.4591 0.0346 179.7519 -179.6198 0.0974 0.0395 179.7843 -179.676 0.0688 -0.0422 -179.7831 179.6729 -0.068 -0.0321 -179.7534 179.6229 -0.0984 0.1262 179.8861 -179.5941 0.1657 0.1285 179.8919 -179.6191 0.1443 -0.1225 -179.8824 179.6213 -0.1386 -0.1321 -179.8955 179.5923</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="9.434827"
                                 y3="-0.077141"
                                 z3="-0.979135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-9.434564"
                                 y3="0.064651"
                                 z3="0.981317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.488991"
                                 y3="0.034126"
                                 z3="0.590553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.489067"
                                 y3="-0.054905"
                                 z3="-0.588708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.944809"
                                 y3="-0.001117"
                                 z3="0.109501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.944888"
                                 y3="-0.018282"
                                 z3="-0.107764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9269"
                                 y3="0.086845"
                                 z3="1.288926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.926975"
                                 y3="-0.10891"
                                 z3="-1.286989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.347875"
                                 y3="0.051416"
                                 z3="0.799175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.347953"
                                 y3="-0.071507"
                                 z3="-0.797391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.015703"
                                 y3="-1.176058"
                                 z3="0.655022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.014166"
                                 y3="-1.263813"
                                 z3="-0.468696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.013361"
                                 y3="1.244875"
                                 z3="0.473206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.015053"
                                 y3="1.156695"
                                 z3="-0.656107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.331742"
                                 y3="-1.214006"
                                 z3="0.195488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.330196"
                                 y3="-1.233384"
                                 z3="-0.008582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.329392"
                                 y3="1.216294"
                                 z3="0.012975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.331092"
                                 y3="1.196488"
                                 z3="-0.196728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.991687"
                                 y3="-0.015533"
                                 z3="-0.126324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.991764"
                                 y3="-0.000846"
                                 z3="0.127829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.343159"
                                 y3="-0.049667"
                                 z3="-0.598171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.343252"
                                 y3="0.035173"
                                 z3="0.599486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.302772"
                                 y3="0.962563"
                                 z3="1.164876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.303739"
                                 y3="-0.798449"
                                 z3="1.296964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.303454"
                                 y3="-0.983843"
                                 z3="-1.162404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.303203"
                                 y3="0.77708"
                                 z3="-1.295663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.133291"
                                 y3="0.832145"
                                 z3="-0.595898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.133947"
                                 y3="-0.929304"
                                 z3="-0.465083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.133551"
                                 y3="-0.849795"
                                 z3="0.599644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.133854"
                                 y3="0.911332"
                                 z3="0.464571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.738409"
                                 y3="1.012657"
                                 z3="1.870723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.739386"
                                 y3="-0.743311"
                                 z3="2.00084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.73905"
                                 y3="0.719267"
                                 z3="-2.001097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.738892"
                                 y3="-1.03635"
                                 z3="-1.86632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.503678"
                                 y3="-2.10548"
                                 z3="0.902258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.500879"
                                 y3="-2.219295"
                                 z3="-0.572198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.499511"
                                 y3="2.199809"
                                 z3="0.578944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.502464"
                                 y3="2.085237"
                                 z3="-0.905473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.848791"
                                 y3="-2.168156"
                                 z3="0.085603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.845988"
                                 y3="-2.160523"
                                 z3="0.244771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.844615"
                                 y3="2.144325"
                                 z3="-0.238262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.847578"
                                 y3="2.151198"
                                 z3="-0.089082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2273999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 18.971489 0.000000 9.083187 9.931293 0.000000 9.931596 9.083016 1.534660 0.000000 7.569100 11.412910 1.533642 2.532616 0.000000 11.413179 7.568898 2.532619 1.533644 3.895798 0.000000 6.893773 12.365311 2.536514 3.900568 1.537297 5.069133 0.000000 12.365676 6.893769 3.900570 2.536515 5.069130 1.537296 6.398555 0.000000 5.390361 13.783649 3.864558 5.033243 2.500627 6.358165 1.503423 7.569757 0.000000 13.783979 5.390357 5.033247 3.864560 6.358165 2.500628 7.569761 1.503424 8.842034 0.000000 4.838052 14.507103 4.686131 5.753811 3.332937 7.097332 2.521876 8.245990 1.404801 9.539790 0.000000 14.506624 4.838106 5.752512 4.685337 7.096199 3.331979 8.244637 2.521859 9.538613 1.404804 10.093003 0.000000 4.838014 14.504952 4.685041 5.752721 3.331785 7.095796 2.521855 8.244996 1.404803 9.538421 2.427752 10.379402 0.000000 14.506058 4.837954 5.754027 4.685837 7.096926 3.332741 8.246354 2.521872 9.539597 1.404800 10.381564 2.427753 10.092186 0.000000 3.507326 15.837579 5.987625 6.962896 4.552326 8.368054 3.805361 9.441547 2.429292 10.786427 1.394478 11.365441 2.803810 11.623046 0.000000 15.837134 3.507406 6.961814 5.986998 8.367086 4.551619 9.440358 3.805349 10.785378 2.429293 11.365434 1.394477 11.621109 2.803813 12.663597 0.000000 3.507276 15.835602 5.986769 6.961993 4.551481 8.366748 3.805346 9.440678 2.429292 10.785213 2.803810 11.621499 1.394477 11.364315 2.437145 12.894439 0.000000 15.836619 3.507190 6.963076 5.987394 8.367710 4.552183 9.441869 3.805357 10.786257 2.429290 11.623434 2.803808 11.364320 1.394479 12.896189 2.437145 12.662236 0.000000 2.588439 16.463749 6.542280 7.495134 5.052405 8.936595 4.305335 9.986777 2.801923 11.359617 2.421122 12.075427 2.421123 12.075454 1.405499 13.377952 1.405502 13.377982 0.000000 16.464024 2.588436 7.495134 6.542279 8.936592 5.052402 9.986778 4.305334 11.359615 2.801921 12.076354 2.421120 12.074524 2.421124 13.378795 1.405500 13.377138 1.405501 13.985768 0.000000 1.156558 17.848117 7.944057 8.832233 6.437549 10.299776 5.737215 11.291320 4.233803 12.692694 3.729774 13.413018 3.729778 13.412699 2.455886 14.732826 2.455894 14.732539 1.431880 15.352176 0.000000 17.848382 1.156558 8.832248 7.944063 10.299786 6.437556 11.291338 5.737212 12.692708 4.233800 13.413868 3.729771 13.411877 3.729777 14.733605 2.455886 14.731786 2.455890 15.352190 1.431879 16.729551 0.000000 9.437807 9.780371 1.107483 2.176536 2.176874 2.762905 2.769173 4.194158 4.162545 5.152576 5.200516 5.991255 4.769461 5.624316 6.482719 7.084875 6.140961 6.776196 6.882256 7.430604 8.293417 8.713980 0.000000 9.438097 9.781570 1.107482 2.176501 2.176905 2.763737 2.768535 4.194018 4.162343 5.152961 4.770459 5.622654 5.199451 5.993882 6.141885 6.775154 6.481999 7.087445 6.882395 7.431515 8.293641 8.715036 1.765959 0.000000 9.782117 9.437799 2.176485 1.107477 2.763726 2.176897 4.194112 2.768373 5.153098 4.162159 5.624359 4.769740 5.992573 5.199750 6.776627 6.141270 7.086379 6.482190 7.431700 6.882185 8.715214 8.293431 3.093903 2.539989 0.000000 9.780548 9.437899 2.176548 1.107488 2.762903 2.176886 4.194054 2.769338 5.152423 4.162737 5.992552 5.200220 5.622596 4.770186 7.085933 6.482529 6.774715 6.141580 7.430411 6.882467 8.713758 8.293636 2.540839 3.093927 1.765958 0.000000 7.367910 11.700082 2.179042 2.768334 1.107898 4.194406 2.176660 5.193215 2.731327 6.547038 3.729072 7.449521 3.099699 7.155961 4.737089 8.731664 4.257412 8.481619 4.954096 9.191533 6.272165 10.574595 2.543253 3.096615 3.091354 2.535588 0.000000 7.368397 11.700875 2.179093 2.767681 1.107904 4.194584 2.176667 5.192447 2.731600 6.546852 3.101619 7.155937 3.728065 7.449569 4.258978 8.481897 4.736443 8.732004 4.954531 9.191963 6.272622 10.575217 3.096632 2.543933 2.535775 3.088901 1.766300 0.000000 11.701150 7.367949 2.767513 2.179073 4.194462 1.107896 5.192357 2.176653 6.546822 2.731486 7.156909 3.100114 7.448623 3.729070 8.482758 4.257806 8.731226 4.737176 9.192007 4.954347 10.575274 6.272444 3.088656 2.535601 2.544020 3.096625 4.739640 4.399034 0.000000 11.700246 7.367785 2.768515 2.179067 4.194536 1.107907 5.193320 2.176671 6.547078 2.731438 7.450479 3.728061 7.154999 3.101198 8.732456 4.736345 8.480771 4.258572 9.191503 4.954266 10.574533 6.272358 2.535784 3.091616 3.096627 2.543173 4.397658 4.739865 1.766299 0.000000 7.358761 12.242182 2.766991 4.195842 2.181614 5.187535 1.109569 6.582221 2.159301 7.649233 3.384445 8.411755 2.679997 8.156089 4.547140 9.529747 4.048192 9.303977 4.809963 9.936857 6.215882 11.197086 2.536347 3.088191 4.736961 4.396919 2.546168 3.097188 5.368460 5.072127 0.000000 7.358870 12.243255 2.767236 4.195542 2.181598 5.187899 1.109568 6.581788 2.159358 7.649300 2.679574 8.153962 3.384895 8.414316 4.047947 9.302433 4.547505 9.532350 4.810047 9.937540 6.215969 11.197977 3.089649 2.535914 4.395776 4.736652 3.097170 2.545963 5.071509 5.370888 1.760782 0.000000 12.242629 7.358887 4.195988 2.767058 5.187689 2.181601 6.582340 1.109569 7.649317 2.159352 8.413288 3.384821 8.154650 2.679651 9.531096 4.547449 9.302696 4.047994 9.936898 4.810038 11.197090 6.215955 4.397188 4.737007 3.088060 2.536598 5.072182 5.368727 3.097166 2.546109 6.714136 6.940309 0.000000 12.243636 7.358890 4.195399 2.767172 5.187739 2.181610 6.581667 1.109570 7.649207 2.159307 8.155393 2.679919 8.412776 3.384519 9.303710 4.048145 9.530998 4.547197 9.937496 4.809971 11.197928 6.215884 4.736615 4.395517 2.535668 3.089783 5.370606 5.071438 2.546020 3.097191 6.940083 6.712103 1.760783 0.000000 5.654205 14.106392 4.559911 5.599584 3.406555 6.852776 2.728008 7.999606 2.164971 9.239980 1.089551 9.652838 3.415954 10.182167 2.153153 10.907016 3.893358 11.379939 3.408232 11.712148 4.606438 13.027574 5.208596 4.416289 5.350646 6.020475 4.061139 2.978026 6.761740 7.304078 3.711722 2.484977 8.298541 7.827061 0.000000 14.105259 5.654296 5.597205 4.558453 6.850688 3.404886 7.997122 2.727971 9.237816 2.164969 9.651930 1.089551 10.179101 3.415951 10.906220 2.153157 11.377191 3.893357 11.710442 3.408234 13.026023 4.606441 6.018032 5.347609 4.415095 5.207893 7.302332 6.759916 2.975397 4.059375 8.295822 7.824352 3.712269 2.485701 9.125186 0.000000 5.654154 14.102455 4.557915 5.597594 3.404549 6.849947 2.727966 7.997786 2.164968 9.237467 3.415951 10.178619 1.089551 9.650926 3.893359 11.376052 2.153157 10.904599 3.408238 11.708791 4.606449 13.023925 4.414376 5.206689 6.019668 5.348305 2.974854 4.059216 7.300550 6.758312 2.485861 3.712382 7.825943 8.297380 4.317414 10.092603 0.000000 14.104233 5.654056 5.599980 4.559375 6.852034 3.406219 8.000275 2.728003 9.239629 2.164971 10.181684 3.415955 9.651833 1.089551 11.378802 3.893361 10.905398 2.153155 11.710500 3.408236 13.025447 4.606443 5.351358 6.022123 5.207394 4.415577 6.760127 7.302284 4.060978 2.977480 7.828661 8.300104 2.485135 3.711835 10.096563 4.317415 9.124263 0.000000 3.491933 16.460115 6.749228 7.665813 5.361499 9.054730 4.681265 10.084151 3.419103 11.425528 2.160719 11.910283 3.894589 12.343240 1.090787 13.212432 3.424843 13.605508 2.167745 14.009282 2.681171 15.359587 7.335980 6.795675 7.356271 7.857056 5.630470 4.905891 9.093117 9.503409 5.495404 4.752423 10.228305 9.849602 2.484031 11.368831 4.984137 12.162425 0.000000 16.459142 3.492080 7.664070 6.748241 9.053146 5.360435 10.082175 4.681246 11.423774 3.419103 11.909542 2.160717 12.340708 3.894591 13.211771 1.090787 13.603208 3.424845 14.007853 2.167748 15.358270 2.681176 7.855255 7.353975 6.794812 7.335563 9.502118 9.091701 4.904182 5.629282 10.226116 9.847419 5.495821 4.752758 11.368827 2.484035 12.159133 4.984139 13.695706 0.000000 3.491848 16.456734 6.747876 7.664354 5.360220 9.052583 4.681241 10.082701 3.419101 11.423490 3.894588 12.340956 2.160715 11.908053 3.424845 13.602842 1.090787 13.209821 2.167752 14.006469 2.681188 15.356486 6.794194 7.334841 7.857122 7.353826 4.903702 5.629302 9.501279 9.089948 4.752833 5.495901 9.848097 10.227946 4.984136 12.160301 2.484032 11.366832 4.324627 14.359584 0.000000 16.458262 3.491694 7.666103 6.748865 9.054168 5.361284 10.084685 4.681260 11.425246 3.419100 12.343491 3.894587 11.908798 2.160718 13.605148 3.424844 13.210488 1.090787 14.007904 2.167748 15.357782 2.681180 7.356138 7.858936 7.335261 6.795063 9.091357 9.502561 5.630484 4.905404 9.850292 10.230143 4.752497 5.495483 12.163596 4.984135 11.366840 2.484030 14.362376 4.324627 13.693007 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5326333 0.0521890 0.0519296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.94339 -9.93451 -9.93451 -9.93148 -9.93148 -9.93146 -9.93146 -9.92360 -9.92360 -9.92358 -9.92358 -9.91301 -9.91301 -9.90812 -9.90812 -9.90409 -9.90400 -0.85456 -0.85456 -0.81380 -0.81372 -0.76015 -0.74939 -0.72700 -0.70536 -0.70535 -0.69774 -0.66161 -0.62015 -0.58242 -0.57776 -0.57774 -0.55592 -0.53753 -0.53682 -0.51596 -0.51594 -0.45645 -0.45112 -0.44351 -0.43658 -0.43374 -0.41206 -0.41043 -0.40639 -0.40136 -0.39779 -0.39596 -0.38226 -0.36816 -0.36704 -0.36440 -0.35143 -0.34138 -0.34032 -0.33103 -0.32239 -0.31790 -0.31554 -0.31207 -0.30823 -0.30364 -0.30336 -0.29924 -0.29916 -0.29848 -0.29442 -0.28506 -0.25333 -0.25324 -0.23840 -0.23376</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.07908 -0.07762 -0.05914 -0.05901 -0.00131 -0.00131 0.03046 0.03213 0.06464 0.06684 0.06993 0.07305 0.08076 0.08829 0.09900 0.09952 0.10411 0.10574 0.11146 0.11379 0.12722 0.13210 0.13325 0.13515 0.14211 0.14333 0.15137 0.15216 0.15487 0.16153 0.16978 0.17683 0.17957 0.18028 0.18212 0.18664 0.20123 0.20975 0.21007 0.21796 0.22616 0.22952 0.23196 0.24617 0.24787 0.25595 0.26245 0.27149 0.27352 0.27669 0.27743 0.27757 0.28469 0.28861 0.29807 0.30020 0.30768 0.31653 0.31712 0.32317 0.33159 0.33675 0.33794 0.34140 0.34214 0.34971 0.35356 0.35675 0.36654 0.37375 0.37611 0.37911 0.38069 0.38846 0.39321 0.40136 0.40679 0.40725 0.41213 0.41480 0.41640 0.41856 0.42615 0.43278 0.44335 0.44599 0.45860 0.46351 0.46550 0.46913 0.49180 0.50212 0.50940 0.51275 0.51942 0.52332 0.53398 0.54387 0.58467 0.59942 0.60414 0.60625 0.61715 0.62944 0.63060 0.63378 0.64206 0.66191 0.66657 0.67542 0.68943 0.69876 0.70187 0.70577 0.75282 0.77005 0.77399 0.77515 0.80651 0.84127 0.87674 0.88159 0.88443 0.90049 0.91939 0.94510 0.95192 0.95234 0.95996 0.98407 0.98719 0.99363 1.00108 1.00757 1.03003 1.03563 1.04144 1.05817 1.07244 1.07428 1.08987 1.09636 1.13483 1.13968 1.16105 1.16200 1.16269 1.16682 1.17913 1.18569 1.23632 1.30125 1.32129 1.34576 1.35717 1.37333 1.38258 1.40195 1.42710 1.46793 1.50395 22.29058 22.32198 22.48213 22.50432 22.52508 22.55342 22.55345 22.56910 22.58939 22.60841 22.64784 22.66654 22.66840 22.67098 22.67622 22.68248 22.71099 22.71283 22.77823 22.77965 31.49920 31.49922</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.16035 0.82968 0.94570 0.74080 1.06487 0.81736 0.86306 0.15778 0.20585 0.21163 1.16035 0.82968 0.94570 0.74080 1.06478 0.81739 0.86311 0.15778 0.20585 0.21162 1.17428 0.81420 0.72355 0.61671 0.86458 0.91789 0.88089 0.04875 0.20952 0.12730 1.17428 0.81420 0.72355 0.61671 0.86458 0.91789 0.88090 0.04875 0.20950 0.12731 1.17430 0.81418 0.72628 0.61476 0.86110 0.92239 0.87436 0.05904 0.23236 0.11786 1.17430 0.81418 0.72628 0.61476 0.86110 0.92237 0.87438 0.05905 0.23233 0.11789 1.17423 0.81414 0.72075 0.69250 0.86764 0.93289 0.88731 0.07127 0.27696 0.14459 1.17423 0.81414 0.72075 0.69250 0.86764 0.93287 0.88733 0.07127 0.27692 0.14464 1.17441 0.81388 0.76106 0.38181 0.90200 0.92272 0.75881 -0.12585 -0.26130 0.14610 1.17441 0.81388 0.76106 0.38181 0.90200 0.92266 0.75886 -0.12585 -0.26117 0.14596 1.17435 0.81400 0.75197 0.54082 0.91046 0.93592 0.78659 0.10222 0.15913 0.23169 1.17435 0.81400 0.75195 0.54089 0.91052 0.93699 0.78550 0.10230 0.16721 0.22332 1.17435 0.81400 0.75195 0.54089 0.91053 0.93702 0.78547 0.10239 0.16696 0.22345 1.17435 0.81400 0.75197 0.54082 0.91047 0.93584 0.78665 0.10232 0.15891 0.23179 1.17438 0.81398 0.75414 0.55833 0.91575 0.93494 0.76899 0.11729 0.13347 0.21081 1.17438 0.81398 0.75415 0.55835 0.91569 0.93274 0.77124 0.11707 0.12526 0.21916 1.17438 0.81398 0.75415 0.55835 0.91566 0.93285 0.77116 0.11700 0.12546 0.21906 1.17438 0.81398 0.75414 0.55833 0.91573 0.93495 0.76900 0.11720 0.13373 0.21066 1.17427 0.81406 0.75512 0.37894 0.86760 0.94369 0.83719 -0.05450 -0.28777 0.17867 1.17427 0.81406 0.75512 0.37894 0.86758 0.94366 0.83726 -0.05449 -0.28761 0.17850 1.17454 0.81356 0.78449 0.30372 0.95044 0.79880 0.82031 0.16226 0.26446 0.20067 1.17454 0.81356 0.78449 0.30371 0.95039 0.79881 0.82035 0.16232 0.26443 0.20063 0.51473 0.28247 0.51473 0.28246 0.51474 0.28247 0.51473 0.28246 0.51433 0.26705 0.51432 0.26705 0.51433 0.26708 0.51432 0.26702 0.51231 0.27172 0.51231 0.27169 0.51231 0.27170 0.51231 0.27171 0.51805 0.23425 0.51805 0.23429 0.51805 0.23428 0.51805 0.23424 0.51558 0.22642 0.51558 0.22647 0.51558 0.22646 0.51558 0.22642</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 -0.0070 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0071</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-272.9597 -114.3994 -135.3567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7122 23.4571 -1.5981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-98.7211 59.8392 38.8819 1.7122 23.4571 -1.5981</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1116 3.1219 -0.3545 0.0015 1.8177 -0.3019 0.0431 1.2296 -0.0696 -0.0117</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-43142.6678 -601.5347 -556.3475 158.1213 2238.6130 -2.4686 -0.8957 -3.1010 4.7132 -3808.6365 -4749.9700 -204.7585 -71.1837 3.7816 -2.2408</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="N"
                                 id="a1"
                                 x3="9.589732"
                                 y3="-0.113594"
                                 z3="-1.024305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-9.590773"
                                 y3="0.088237"
                                 z3="1.023935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.503316"
                                 y3="0.052965"
                                 z3="0.583917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.503361"
                                 y3="-0.070498"
                                 z3="-0.582149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.974779"
                                 y3="0.008158"
                                 z3="0.116831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.974831"
                                 y3="-0.026112"
                                 z3="-0.115049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.980733"
                                 y3="0.123764"
                                 z3="1.29869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.980748"
                                 y3="-0.141272"
                                 z3="-1.296992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.425913"
                                 y3="0.076683"
                                 z3="0.833848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.425935"
                                 y3="-0.095079"
                                 z3="-0.832089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.092166"
                                 y3="-1.164973"
                                 z3="0.654731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.13209"
                                 y3="-1.287385"
                                 z3="-0.52174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.132565"
                                 y3="1.268481"
                                 z3="0.522685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.092677"
                                 y3="1.146181"
                                 z3="-0.652044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.415593"
                                 y3="-1.222588"
                                 z3="0.178225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.456126"
                                 y3="-1.249298"
                                 z3="-0.043902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.45662"
                                 y3="1.229525"
                                 z3="0.044966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.416092"
                                 y3="1.202927"
                                 z3="-0.175404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.110777"
                                 y3="-0.020961"
                                 z3="-0.133021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.110751"
                                 y3="0.000802"
                                 z3="0.135089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.465178"
                                 y3="-0.069787"
                                 z3="-0.618549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.465066"
                                 y3="0.048813"
                                 z3="0.620936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.319176"
                                 y3="1.001669"
                                 z3="1.1299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.32394"
                                 y3="-0.764752"
                                 z3="1.312945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.319029"
                                 y3="-1.019068"
                                 z3="-1.128303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.324163"
                                 y3="0.747386"
                                 z3="-1.311034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.164883"
                                 y3="0.829259"
                                 z3="-0.60343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.165064"
                                 y3="-0.936971"
                                 z3="-0.430583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.164832"
                                 y3="-0.847606"
                                 z3="0.604787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.165267"
                                 y3="0.918712"
                                 z3="0.432835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.784571"
                                 y3="1.070386"
                                 z3="1.838757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.78242"
                                 y3="-0.700708"
                                 z3="2.01129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.782741"
                                 y3="0.683771"
                                 z3="-2.009015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.784216"
                                 y3="-1.087448"
                                 z3="-1.837708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.56718"
                                 y3="-2.096473"
                                 z3="0.897718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.638418"
                                 y3="-2.2564"
                                 z3="-0.661253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.639277"
                                 y3="2.237797"
                                 z3="0.661466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.568083"
                                 y3="2.078067"
                                 z3="-0.894397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.919365"
                                 y3="-2.185747"
                                 z3="0.048354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.991054"
                                 y3="-2.175692"
                                 z3="0.188478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.991942"
                                 y3="2.155538"
                                 z3="-0.18803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.920236"
                                 y3="2.165791"
                                 z3="-0.044788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2273999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 19.290614 0.000000 9.229142 10.103737 0.000000 10.102865 9.229614 1.545429 0.000000 7.700942 11.601347 1.544468 2.576031 0.000000 11.600583 7.701489 2.576048 1.544467 3.956560 0.000000 7.009388 12.574558 2.579439 3.964114 1.556309 5.155457 0.000000 12.573467 7.009409 3.964120 2.579429 5.155431 1.556316 6.507461 0.000000 5.491263 14.017980 3.930622 5.130735 2.554773 6.471514 1.518829 7.710162 0.000000 14.016997 5.491265 5.130742 3.930606 6.471496 2.554763 7.710178 1.518827 9.008888 0.000000 4.914535 14.740949 4.748255 5.834181 3.373970 7.199446 2.556106 8.368341 1.420453 9.692758 0.000000 14.777090 4.915415 5.897188 4.786397 7.252158 3.424104 8.433457 2.557903 9.749550 1.420058 10.292448 0.000000 4.916264 14.779070 4.786562 5.897218 3.424141 7.252431 2.557918 8.433532 1.420057 9.749853 2.437369 10.629507 0.000000 14.741056 4.915386 5.834198 4.748370 7.199667 3.373959 8.368431 2.556118 9.693052 1.420454 10.525214 2.437371 10.293227 0.000000 3.570868 16.082203 6.061900 7.055310 4.608615 8.480377 3.855693 9.572708 2.465111 10.946723 1.407777 11.569060 2.823161 11.778824 0.000000 16.115848 3.571455 7.108016 6.092183 8.525679 4.645777 9.630273 3.856970 10.997611 2.464779 11.569713 1.408137 11.872573 2.822614 12.873663 0.000000 3.572632 16.117685 6.092339 7.108071 4.645837 8.525937 3.856984 9.630361 2.464782 10.997901 2.822617 11.872414 1.408139 11.570611 2.456074 13.148821 0.000000 16.082296 3.572051 7.055295 6.061966 8.480542 4.608576 9.572766 3.855700 10.946966 2.465112 11.778628 2.823165 11.569922 1.407776 13.063702 2.456075 12.874626 0.000000 2.635941 16.741932 6.646654 7.627534 5.142154 9.085628 4.373558 10.159143 2.855323 11.558111 2.450328 12.314331 2.450701 12.270123 1.422695 13.622688 1.422433 13.582190 0.000000 16.741069 2.635945 7.627463 6.646587 9.085552 5.142078 10.159091 4.373553 11.558055 2.855322 12.269484 2.450703 12.314870 2.450325 13.581625 1.422435 13.623195 1.422695 14.224072 0.000000 1.196319 18.131191 8.053088 8.968612 6.532390 10.452234 5.813123 11.466237 4.294947 12.892906 3.768007 13.652018 3.768247 13.612315 2.482860 14.978877 2.482492 14.942167 1.439625 15.594310 0.000000 18.130331 1.196319 8.968460 8.052974 10.452088 6.532261 11.466092 5.813117 12.892767 4.294946 13.611501 3.768270 13.652575 3.767984 14.941435 2.482527 14.979404 2.482827 15.594236 1.439626 16.975969 0.000000 9.582672 9.952522 1.109975 2.181105 2.180457 2.805121 2.807684 4.252719 4.220015 5.250556 5.263227 6.138729 4.858869 5.699506 6.558910 7.235288 6.236764 6.863538 6.983308 7.562751 8.400144 8.850417 0.000000 9.578185 9.955535 1.110099 2.181237 2.180218 2.805193 2.801466 4.256931 4.214703 5.254613 4.830052 5.779921 5.280286 6.070634 6.213327 6.931459 6.572266 7.177393 6.978911 7.566244 8.396034 8.853666 1.775886 0.000000 9.950590 9.582457 2.181101 1.109977 2.804837 2.180441 4.252621 2.807797 5.250255 4.219973 5.699257 4.858546 6.138283 5.263349 6.863204 6.236416 7.234788 6.558921 7.562330 6.983106 8.850044 8.399888 3.096799 2.537277 0.000000 9.955341 9.578968 2.181234 1.110099 2.805422 2.180226 4.256982 2.801312 5.254862 4.214697 6.071077 5.280099 5.780134 4.830324 7.177953 6.572164 6.931827 6.213595 7.566797 6.978999 8.854367 8.396119 2.537066 3.097074 1.775888 0.000000 7.496298 11.890874 2.184772 2.815944 1.108657 4.255281 2.186639 5.282090 2.782874 6.659247 3.758844 7.598202 3.204401 7.264640 4.784307 8.885678 4.358857 8.599766 5.040439 9.341795 6.364135 10.728653 2.537871 3.098779 3.140322 2.588969 0.000000 7.493740 11.889760 2.184168 2.809669 1.108665 4.250642 2.186517 5.278558 2.781675 6.656670 3.130147 7.306132 3.818219 7.554030 4.303397 8.635507 4.830870 8.847628 5.038621 9.340243 6.362293 10.727401 3.098505 2.541513 2.581525 3.131853 1.774667 0.000000 11.889595 7.496406 2.816110 2.184765 4.255210 1.108655 5.282224 2.186639 6.659181 2.782714 7.264106 3.204230 7.598458 3.758602 8.599201 4.358596 8.885793 4.783993 9.341554 5.040092 10.728404 6.363708 3.140996 2.588888 2.537712 3.098778 4.797718 4.452861 0.000000 11.889866 7.495147 2.809570 2.184184 4.250759 1.108664 5.278538 2.186522 6.656837 2.781803 7.553894 3.818392 7.306761 3.130245 8.847664 4.831047 8.636203 4.303515 9.340674 5.038752 10.727949 6.362356 2.581713 3.131262 3.098506 2.541672 4.453319 4.789658 1.774668 0.000000 7.477242 12.440968 2.795334 4.239445 2.179248 5.260378 1.107360 6.673825 2.165939 7.777090 3.423996 8.590958 2.698956 8.262013 4.604283 9.711633 4.089861 9.419480 4.878013 10.097717 6.293460 11.361383 2.566198 3.114308 4.775102 4.437312 2.531093 3.092439 5.449584 5.147865 0.000000 7.476565 12.437573 2.792800 4.233137 2.178015 5.254316 1.107647 6.668718 2.166050 7.772514 2.718588 8.330661 3.408347 8.515956 4.102734 9.480269 4.592600 9.644588 4.877991 10.093913 6.293476 11.357852 3.121299 2.556543 4.424634 4.773434 3.091748 2.529761 5.145399 5.440005 1.779480 0.000000 12.437184 7.476814 4.233129 2.792927 5.254491 2.178017 6.668744 1.107645 7.772716 2.166067 8.516311 3.408355 8.330874 2.718639 9.645081 4.592622 9.480638 4.102790 10.094440 4.878042 11.358562 6.293538 4.424448 4.773375 3.121729 2.556527 5.145467 5.440499 3.091744 2.529645 6.778627 7.003617 0.000000 12.438835 7.476661 4.239420 2.795160 5.260096 2.179241 6.673729 1.107361 7.776784 2.165942 8.261698 2.698936 8.590534 3.424017 9.419063 4.089848 9.711122 4.604301 10.097240 4.878024 11.360935 6.293494 4.775160 4.437497 2.566141 3.113818 5.448926 5.147623 2.531193 3.092433 7.013133 6.778775 1.779485 0.000000 5.731667 14.326079 4.607987 5.657293 3.429256 6.936137 2.758087 8.100048 2.178679 9.374109 1.096515 9.835920 3.432671 10.306765 2.167482 11.095838 3.919111 11.518241 3.440939 11.889249 4.647677 13.210537 5.262882 4.466651 5.398203 6.073825 4.072392 2.979763 6.853135 7.391434 3.753964 2.524593 8.378555 7.908458 0.000000 14.393181 5.732627 5.772438 4.677940 7.033350 3.516705 8.219368 2.761485 9.478433 2.178449 9.879640 1.096433 10.454597 3.432782 11.133941 2.167819 11.651192 3.919581 11.971625 3.441155 13.284852 4.647715 6.196852 5.545040 4.517327 5.296955 7.470578 6.934080 3.115475 4.170712 8.509895 8.039372 3.728887 2.487681 9.338040 0.000000 5.733923 14.396052 4.678213 5.772480 3.516740 7.033825 2.761514 8.219507 2.178452 9.478982 3.432782 10.454975 1.096433 9.880681 3.919577 11.651839 2.167815 11.135191 3.441150 11.972651 4.647677 13.285974 4.517822 5.297344 6.196389 5.545072 3.115536 4.170546 7.471199 6.934989 2.487729 3.728908 8.039454 8.509488 4.341302 10.393412 0.000000 14.327037 5.732961 5.657344 4.608231 6.936581 3.429272 8.100219 2.758112 9.374664 2.178682 10.307159 3.432673 9.836977 1.096515 11.518940 3.919108 11.097140 2.167477 11.890391 3.440935 13.211936 4.647642 5.398307 6.073374 5.263213 4.467119 6.853978 7.391945 4.072190 2.979794 7.908670 8.378216 2.524655 3.753998 10.202524 4.341302 9.339256 0.000000 3.546163 16.694533 6.816476 7.743945 5.409884 9.154095 4.733921 10.198140 3.457296 11.569871 2.179066 12.098332 3.917824 12.485250 1.094682 13.408550 3.446481 13.761090 2.180788 14.199742 2.703994 15.556408 7.408904 6.864258 7.425632 7.932207 5.667467 4.938846 9.199069 9.608124 5.559179 4.813810 10.324620 9.946003 2.502432 11.579762 5.014225 12.289441 0.000000 16.752479 3.547098 7.828721 6.864100 9.228245 5.465832 10.293522 4.735826 11.654906 3.456927 12.134380 2.179277 12.607782 3.917289 13.440488 1.094693 13.872853 3.446455 14.269124 2.180436 15.619899 2.703359 8.026292 7.534210 6.898377 7.432386 9.668921 9.260247 5.022903 5.737880 10.431840 10.050822 5.542148 4.794496 11.580245 2.502690 12.448583 5.013768 13.911129 0.000000 3.549201 16.754970 6.864326 7.828801 5.465903 9.228648 4.735846 10.293671 3.456931 11.655385 3.917293 12.607824 2.179281 12.135573 3.446455 13.873147 1.094694 13.441837 2.180434 14.270012 2.703302 15.620877 6.898851 7.432581 8.025742 7.534548 5.023153 5.737699 9.669226 9.261193 4.794517 5.542131 10.051195 10.431283 5.013772 12.448068 2.502687 11.581845 4.348322 14.643275 0.000000 16.695331 3.548263 7.743929 6.816600 9.154387 5.409843 10.198235 4.733933 11.570284 3.457299 12.485236 3.917828 12.099471 2.179068 13.761366 3.446482 13.409882 1.094683 14.200669 2.180787 15.557569 2.703939 7.425912 7.931558 7.408999 6.864651 9.199880 9.608259 5.667132 4.938933 9.946403 10.324041 4.813879 5.559207 12.288854 5.014230 11.581292 2.502430 14.507899 4.348322 13.912919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4911711 0.0504744 0.0502434</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 236 236 236 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 10675 LenP2D= 33434.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 8.69D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 235 235 236 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-882.037308482830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108699773828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071391290999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.258014190400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149314416572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.703265654424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.554748535976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.337153323220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633887668796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385370452986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048217129765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.386016795598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646342613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.386069330309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052534710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.386080124107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010793799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385821878546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000258245561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822009914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822191934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822242739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822292409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822293937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822294017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.385822294016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-882.385822294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.785676174342e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.862071168822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693738518640e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.72777432e-04 -2.76586427e-03 -2.86133757e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083691673 -0.002113737 -0.029281718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083681018 0.002250656 0.029308209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132977 -0.000223375 -0.004111095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133760 0.000234131 0.004110609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892830 0.000029650 0.001471283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891186 -0.000026051 -0.001477574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131271 0.000590277 0.007384729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130398 -0.000608481 -0.007379327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007689739 0.000716593 0.009727151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007690723 -0.000751130 -0.009724450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784815 -0.004404601 -0.000217323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790227 -0.004378689 0.000857289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785582 0.004380648 -0.000843866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789709 0.004402513 0.000210652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235641 -0.010616882 -0.000868777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165816 -0.010309458 0.002394883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156759 0.010319593 -0.002375718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234758 0.010621843 0.000842901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010893644 -0.000295731 -0.003850327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010905620 0.000293072 0.003811283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075997093 0.001938383 0.026807398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075999123 -0.002046130 -0.026796567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169240 0.001753886 -0.000263215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183180 -0.001787973 0.000051172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169970 -0.001756511 0.000262015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182847 0.001785512 -0.000049907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064530 0.001018311 0.000490890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070945 -0.000924912 0.000662585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065494 -0.001024662 -0.000488282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072482 0.000919492 -0.000660552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394206 0.000587714 -0.003042704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352846 -0.001014368 -0.002852636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352307 0.001023853 0.002847758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000390791 -0.000578712 0.003042552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002280424 -0.003288869 0.001806121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264905 -0.003546271 -0.001262468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266353 0.003542628 0.001271892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283125 0.003283304 -0.001812256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002120062 -0.001760654 -0.000449886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002130045 -0.001670629 0.000731401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128887 0.001673050 -0.000728385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002119809 0.001762715 0.000444265</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083691673</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015478595</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397480778249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397765672804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284894556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397766394493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397738931433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027463061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397736422337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002509096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739469993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003047656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739481332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739559150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739563428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739563437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397739563492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-882.397739563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.775680180339e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.823532652782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.675045961320e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-14.018283 -14.018282 -9.958607 -9.958606 -9.951321 -9.951321 -9.940619 -9.940615 -9.936166 -9.936159 -9.936135 -9.936129 -9.928406 -9.928402 -9.928368 -9.928363 -9.917407 -9.917405 -9.911191 -9.911186 -9.907611 -9.907528 -0.840528 -0.840526 -0.806598 -0.806519 -0.755316 -0.744833 -0.723853 -0.701695 -0.701693 -0.695652 -0.660357 -0.620067 -0.583656 -0.575325 -0.575305 -0.558091 -0.537982 -0.534087 -0.513713 -0.513689 -0.454403 -0.448640 -0.444065 -0.437567 -0.431975 -0.411680 -0.409108 -0.405534 -0.398825 -0.397000 -0.394049 -0.377712 -0.367471 -0.367028 -0.362520 -0.350289 -0.340867 -0.340453 -0.329970 -0.323159 -0.318205 -0.313938 -0.306454 -0.303975 -0.303007 -0.302082 -0.301923 -0.296887 -0.296789 -0.294511 -0.289761 -0.252188 -0.252137 -0.237466 -0.234119 -0.085867 -0.084508 -0.062277 -0.062172 -0.016524 -0.016521 0.019864 0.021454 0.063597 0.065508 0.068502 0.069814 0.078906 0.087913 0.092073 0.095790 0.098094 0.099411 0.111116 0.115143 0.127642 0.131410 0.132710 0.134334 0.140263 0.143468 0.145986 0.148303 0.149409 0.157449 0.165616 0.169704 0.175212 0.175905 0.177602 0.183506 0.197508 0.204092 0.207168 0.214687 0.218699 0.222013 0.222866 0.237183 0.247830 0.254693 0.255905 0.267156 0.270330 0.273315 0.274430 0.274864 0.281127 0.286951 0.294990 0.295469 0.306239 0.312684 0.314361 0.318849 0.325284 0.330794 0.331536 0.332062 0.339422 0.345820 0.350447 0.354864 0.360317 0.368870 0.371056 0.372907 0.376013 0.388897 0.391956 0.393392 0.399127 0.403489 0.404720 0.405450 0.406546 0.412620 0.419207 0.431183 0.438500 0.439866 0.451709 0.453963 0.454596 0.457726 0.481563 0.490737 0.496616 0.498470 0.511135 0.519820 0.524806 0.535000 0.573012 0.581024 0.586589 0.593837 0.600429 0.618983 0.619932 0.622691 0.629943 0.661173 0.662809 0.671713 0.687415 0.694126 0.698473 0.705797 0.736790 0.760363 0.761775 0.764289 0.798752 0.838515 0.843284 0.853643 0.876465 0.897069 0.912011 0.929542 0.931553 0.940871 0.966809 0.976181 0.978408 0.982241 0.998191 0.998737 1.027899 1.030972 1.032219 1.047738 1.058948 1.073835 1.074531 1.085659 1.129091 1.137638 1.153566 1.157191 1.158671 1.162579 1.165369 1.169260 1.224576 1.293936 1.314520 1.334653 1.348969 1.362927 1.370765 1.394498 1.427558 1.461370 1.517356 22.283605 22.313746 22.476030 22.496390 22.519301 22.548135 22.548198 22.564030 22.581499 22.601727 22.640112 22.650636 22.653633 22.662530 22.666166 22.674559 22.696586 22.698543 22.758022 22.759181 31.480640 31.480642</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">22.048153 22.048153 15.955507 15.955525 15.947675 15.947735 15.955331 15.955766 15.954264 15.954006 15.955465 15.955223 15.954118 15.954025 15.955012 15.954953 15.956615 15.956787 15.957829 15.958338 15.958724 15.957314 2.163120 2.163288 1.555234 1.556288 1.391699 1.499623 1.537131 1.610891 1.610926 1.528491 1.505522 1.531453 1.618381 1.427059 1.427670 1.596096 1.379417 1.165671 1.242715 1.244172 1.014037 1.184139 1.328228 1.351371 1.109539 1.284645 1.284857 1.102814 1.185826 1.167227 1.172878 1.091171 1.112267 1.240829 1.058064 1.292817 1.409452 1.215412 1.317700 1.360516 1.252777 1.330164 1.272440 1.816518 1.921607 1.127511 1.300070 1.487673 1.488107 1.021082 1.518202 1.141741 1.142846 1.350902 1.377212 1.548909 1.555593 1.380395 1.382166 1.871959 1.871999 1.754429 1.761105 0.957584 1.240368 1.181653 1.117583 1.057149 1.336123 1.635945 1.108901 1.474622 1.146862 1.071160 1.224899 1.327450 1.019548 1.196693 1.291860 1.228578 1.220047 1.270637 1.222209 1.353555 1.243042 1.713431 1.244324 1.020434 1.227936 1.142894 0.960742 1.061905 1.602954 1.305955 1.453944 1.364454 1.805416 1.453357 1.839730 1.281933 1.203505 1.309661 1.074105 1.099411 1.253803 1.110760 1.093133 1.460680 1.097719 1.300725 2.069474 1.414116 1.565714 1.521391 1.465859 1.630291 1.642042 1.971340 2.195673 1.694155 1.324985 1.656991 1.258262 1.806813 1.730139 1.937859 1.885288 2.098835 1.540717 1.616784 1.744978 1.890135 1.758618 1.949382 1.839149 2.109292 1.852854 2.201498 1.699865 1.998578 1.701057 2.210317 1.744374 1.698736 1.726834 1.711280 2.166422 2.410661 2.115312 1.825467 1.999477 1.972495 1.693816 2.335743 2.898336 2.602105 3.304286 1.989239 1.981799 2.098734 2.170017 2.600536 2.139277 2.187445 1.919659 1.735448 1.754602 1.660142 1.768725 2.353322 2.293686 2.305233 2.304471 2.591585 3.076615 3.794757 3.690582 2.897997 3.023890 3.093397 3.124955 3.251147 3.056407 2.650795 3.077906 3.102330 3.140201 2.875839 3.086378 3.072416 3.055264 3.114424 3.201746 2.863398 2.504020 3.083387 2.846959 2.575940 2.496436 2.750126 2.772962 2.600679 2.566524 2.610397 2.729224 2.683894 2.788169 3.275881 3.765512 2.742948 3.375078 2.804139 2.868599 2.861335 2.930086 2.864879 57.411097 57.409845 57.418378 57.415687 57.414010 57.407674 57.407654 57.414295 57.410789 57.408750 57.403434 57.388987 57.386042 57.377787 57.381149 57.382993 57.397796 57.397927 57.381373 57.381036 80.059632 80.059622</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.775680180339D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2939.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 18:03:01 2018</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.002933 0.002933 -0.377673 -0.377671 -0.396649 -0.396650 -0.582293 -0.582300 0.526358 0.526360 -0.407143 -0.407042 -0.407020 -0.407122 -0.382082 -0.382022 -0.382039 -0.382098 0.392715 0.392714 -0.273251 -0.273250 0.202801 0.202808 0.202791 0.202816 0.218623 0.218622 0.218594 0.218653 0.215971 0.215996 0.215992 0.215977 0.247706 0.247662 0.247666 0.247710 0.257996 0.257952 0.257956 0.258000</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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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.16045 0.82963 0.95290 0.76512 1.03706 0.80933 0.85603 0.16764 0.22002 0.22488 1.16045 0.82963 0.95290 0.76512 1.03725 0.80930 0.85588 0.16759 0.22003 0.22491 1.17430 0.81422 0.72329 0.62288 0.85743 0.91725 0.87885 0.04827 0.20156 0.13044 1.17430 0.81422 0.72329 0.62288 0.85743 0.91725 0.87885 0.04827 0.20155 0.13044 1.17433 0.81420 0.72584 0.62123 0.85263 0.92269 0.87076 0.05866 0.22740 0.12176 1.17433 0.81420 0.72584 0.62123 0.85263 0.92269 0.87076 0.05866 0.22741 0.12175 1.17426 0.81415 0.72070 0.69723 0.85697 0.93476 0.88470 0.07009 0.27058 0.14780 1.17426 0.81415 0.72070 0.69723 0.85697 0.93477 0.88469 0.07009 0.27060 0.14778 1.17445 0.81392 0.76017 0.40408 0.89491 0.91484 0.75241 -0.12141 -0.26162 0.15222 1.17445 0.81392 0.76017 0.40408 0.89490 0.91485 0.75240 -0.12141 -0.26165 0.15225 1.17438 0.81403 0.75174 0.55400 0.90304 0.93035 0.78180 0.10175 0.14999 0.23242 1.17439 0.81403 0.75186 0.55498 0.90215 0.93225 0.78024 0.09944 0.16398 0.22767 1.17439 0.81403 0.75186 0.55499 0.90216 0.93226 0.78023 0.09937 0.16410 0.22763 1.17438 0.81403 0.75174 0.55402 0.90303 0.93037 0.78179 0.10168 0.15011 0.23237 1.17441 0.81400 0.75435 0.56841 0.90604 0.92998 0.76604 0.11276 0.13233 0.21364 1.17441 0.81400 0.75451 0.56710 0.90741 0.92685 0.76759 0.11855 0.12028 0.21907 1.17441 0.81400 0.75451 0.56712 0.90746 0.92683 0.76757 0.11847 0.12017 0.21913 1.17441 0.81400 0.75435 0.56844 0.90604 0.92996 0.76606 0.11272 0.13222 0.21366 1.17431 0.81410 0.75433 0.39805 0.86047 0.93606 0.83138 -0.06133 -0.27589 0.18145 1.17431 0.81410 0.75433 0.39805 0.86055 0.93607 0.83130 -0.06134 -0.27592 0.18147 1.17460 0.81364 0.78747 0.33344 0.93608 0.78436 0.80762 0.14694 0.26929 0.20458 1.17460 0.81364 0.78747 0.33344 0.93623 0.78433 0.80749 0.14670 0.26933 0.20478 0.51350 0.28824 0.51343 0.28886 0.51350 0.28825 0.51343 0.28885 0.51360 0.27204 0.51381 0.27260 0.51360 0.27203 0.51381 0.27260 0.51278 0.27404 0.51233 0.27450 0.51233 0.27449 0.51278 0.27404 0.51499 0.24373 0.51502 0.24338 0.51502 0.24339 0.51499 0.24373 0.51346 0.23142 0.51345 0.23145 0.51345 0.23148 0.51346 0.23145</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.023060 -0.023057 -0.368488 -0.368477 -0.389502 -0.389513 -0.571234 -0.571236 0.516024 0.516025 -0.393500 -0.400984 -0.401010 -0.393521 -0.371950 -0.369775 -0.369672 -0.371852 0.387082 0.387087 -0.258017 -0.258024 0.198254 0.197715 0.198246 0.197720 0.214357 0.213587 0.214364 0.213582 0.213183 0.213171 0.213180 0.213178 0.241281 0.241597 0.241587 0.241272 0.255120 0.255105 0.255070 0.255086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.13379642e-04 2.81584488e-03 1.11765863e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0013 0.0072 0.0028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0078</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-276.4444 -114.4832 -136.4988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7707 24.6135 -1.3134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-100.6356 61.3256 39.3100 2.7707 24.6135 -1.3134</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.4341 3.3433 -0.3363 -0.0705 3.4300 0.0228 -0.0170 1.3331 -0.0692 -0.3681</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-44963.6776 -610.1160 -577.0961 263.5887 2384.9913 -3.9356 -8.3316 2.1258 -7.7213 -3951.2346 -4966.6991 -209.5496 -71.9219 8.7232 -2.9123</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-882.3977396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.54E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.199E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-74.820097,45.5940673,29.2260297,2.0599429,18.2995422,-0.9764723</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0005134 0.0028158 0.0011177</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="9.58973181"
                        y3="-0.11359426"
                        z3="-1.02430516">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000292560 0.000080441 -0.000051776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000250216 0.000028426 0.000156492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005727 0.000003598 0.000027402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006081 -0.000004060 -0.000027276</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-6.92023612"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2273999999999</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264977</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H20N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        x3="5.13256"
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                        x3="-5.09268"
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                        id="a28"
                        x3="2.16506"
                        y3="-0.93697"
                        z3="-0.43058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16483"
                        y3="-0.84761"
                        z3="0.60479"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.16527"
                        y3="0.91871"
                        z3="0.43284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.78457"
                        y3="1.07039"
                        z3="1.83876"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.78242"
                        y3="-0.70071"
                        z3="2.01129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.78274"
                        y3="0.68377"
                        z3="-2.00902"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.78422"
                        y3="-1.08745"
                        z3="-1.83771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56718"
                        y3="-2.09647"
                        z3="0.89772"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.63842"
                        y3="-2.2564"
                        z3="-0.66125"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.63928"
                        y3="2.2378"
                        z3="0.66147"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.56808"
                        y3="2.07807"
                        z3="-0.8944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.91936"
                        y3="-2.18575"
                        z3="0.04835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.99105"
                        y3="-2.17569"
                        z3="0.18848"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.99194"
                        y3="2.15554"
                        z3="-0.18803"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.92024"
                        y3="2.16579"
                        z3="-0.04479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="C20H20N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2273999999999</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=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1833.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000264977-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000264977</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000342 0.000083 0.022876 0.008190</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 NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.110228e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1388.5209307549</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     </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="N"
                                 id="a1"
                                 x3="9.589732"
                                 y3="-0.113594"
                                 z3="-1.024305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-9.590773"
                                 y3="0.088237"
                                 z3="1.023935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.503316"
                                 y3="0.052965"
                                 z3="0.583917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.503361"
                                 y3="-0.070498"
                                 z3="-0.582149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.974779"
                                 y3="0.008158"
                                 z3="0.116831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.974831"
                                 y3="-0.026112"
                                 z3="-0.115049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.980733"
                                 y3="0.123764"
                                 z3="1.29869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.980748"
                                 y3="-0.141272"
                                 z3="-1.296992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.425913"
                                 y3="0.076683"
                                 z3="0.833848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.425935"
                                 y3="-0.095079"
                                 z3="-0.832089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.092166"
                                 y3="-1.164973"
                                 z3="0.654731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.13209"
                                 y3="-1.287385"
                                 z3="-0.52174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.132565"
                                 y3="1.268481"
                                 z3="0.522685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.092677"
                                 y3="1.146181"
                                 z3="-0.652044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.415593"
                                 y3="-1.222588"
                                 z3="0.178225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.456126"
                                 y3="-1.249298"
                                 z3="-0.043902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.45662"
                                 y3="1.229525"
                                 z3="0.044966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.416092"
                                 y3="1.202927"
                                 z3="-0.175404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.110777"
                                 y3="-0.020961"
                                 z3="-0.133021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.110751"
                                 y3="0.000802"
                                 z3="0.135089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.465178"
                                 y3="-0.069787"
                                 z3="-0.618549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.465066"
                                 y3="0.048813"
                                 z3="0.620936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.319176"
                                 y3="1.001669"
                                 z3="1.1299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.32394"
                                 y3="-0.764752"
                                 z3="1.312945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.319029"
                                 y3="-1.019068"
                                 z3="-1.128303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.324163"
                                 y3="0.747386"
                                 z3="-1.311034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.164883"
                                 y3="0.829259"
                                 z3="-0.60343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.165064"
                                 y3="-0.936971"
                                 z3="-0.430583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.164832"
                                 y3="-0.847606"
                                 z3="0.604787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.165267"
                                 y3="0.918712"
                                 z3="0.432835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.784571"
                                 y3="1.070386"
                                 z3="1.838757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.78242"
                                 y3="-0.700708"
                                 z3="2.01129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.782741"
                                 y3="0.683771"
                                 z3="-2.009015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.784216"
                                 y3="-1.087448"
                                 z3="-1.837708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.56718"
                                 y3="-2.096473"
                                 z3="0.897718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.638418"
                                 y3="-2.2564"
                                 z3="-0.661253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.639277"
                                 y3="2.237797"
                                 z3="0.661466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.568083"
                                 y3="2.078067"
                                 z3="-0.894397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.919365"
                                 y3="-2.185747"
                                 z3="0.048354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.991054"
                                 y3="-2.175692"
                                 z3="0.188478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.991942"
                                 y3="2.155538"
                                 z3="-0.18803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.920236"
                                 y3="2.165791"
                                 z3="-0.044788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2273999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 19.290614 0.000000 9.229143 10.103737 0.000000 10.102865 9.229613 1.545429 0.000000 7.700943 11.601347 1.544468 2.576031 0.000000 11.600583 7.701489 2.576047 1.544466 3.956559 0.000000 7.009387 12.574558 2.579439 3.964115 1.556309 5.155457 0.000000 12.573468 7.009408 3.964120 2.579429 5.155431 1.556316 6.507462 0.000000 5.491263 14.017980 3.930623 5.130736 2.554773 6.471514 1.518828 7.710163 0.000000 14.016997 5.491264 5.130741 3.930606 6.471495 2.554763 7.710178 1.518827 9.008888 0.000000 4.914536 14.740948 4.748256 5.834181 3.373970 7.199445 2.556106 8.368341 1.420453 9.692758 0.000000 14.777090 4.915415 5.897187 4.786397 7.252158 3.424104 8.433457 2.557902 9.749550 1.420058 10.292448 0.000000 4.916264 14.779070 4.786562 5.897218 3.424141 7.252431 2.557917 8.433533 1.420057 9.749853 2.437369 10.629507 0.000000 14.741056 4.915386 5.834197 4.748370 7.199667 3.373959 8.368432 2.556118 9.693052 1.420453 10.525214 2.437371 10.293227 0.000000 3.570869 16.082203 6.061901 7.055310 4.608615 8.480376 3.855693 9.572708 2.465111 10.946723 1.407777 11.569059 2.823161 11.778824 0.000000 16.115848 3.571455 7.108015 6.092183 8.525678 4.645778 9.630273 3.856969 10.997611 2.464779 11.569712 1.408137 11.872573 2.822614 12.873663 0.000000 3.572632 16.117684 6.092339 7.108071 4.645837 8.525937 3.856983 9.630361 2.464782 10.997900 2.822617 11.872413 1.408139 11.570611 2.456074 13.148820 0.000000 16.082297 3.572051 7.055295 6.061967 8.480542 4.608577 9.572767 3.855700 10.946967 2.465113 11.778628 2.823166 11.569922 1.407776 13.063702 2.456075 12.874626 0.000000 2.635941 16.741931 6.646654 7.627534 5.142154 9.085627 4.373557 10.159143 2.855322 11.558110 2.450328 12.314330 2.450701 12.270122 1.422695 13.622687 1.422433 13.582190 0.000000 16.741070 2.635944 7.627462 6.646587 9.085551 5.142078 10.159091 4.373553 11.558055 2.855322 12.269484 2.450704 12.314870 2.450325 13.581625 1.422435 13.623195 1.422695 14.224072 0.000000 1.196319 18.131191 8.053089 8.968613 6.532391 10.452235 5.813123 11.466238 4.294947 12.892906 3.768008 13.652019 3.768247 13.612315 2.482861 14.978878 2.482493 14.942168 1.439626 15.594310 0.000000 18.130332 1.196319 8.968459 8.052974 10.452088 6.532261 11.466093 5.813117 12.892767 4.294947 13.611501 3.768270 13.652575 3.767984 14.941435 2.482527 14.979404 2.482827 15.594236 1.439625 16.975970 0.000000 9.582673 9.952521 1.109975 2.181105 2.180457 2.805120 2.807685 4.252719 4.220016 5.250556 5.263227 6.138728 4.858869 5.699505 6.558910 7.235287 6.236764 6.863538 6.983308 7.562751 8.400145 8.850417 0.000000 9.578186 9.955534 1.110098 2.181237 2.180217 2.805192 2.801466 4.256931 4.214704 5.254612 4.830052 5.779920 5.280286 6.070633 6.213328 6.931458 6.572266 7.177393 6.978911 7.566244 8.396035 8.853665 1.775886 0.000000 9.950590 9.582457 2.181101 1.109976 2.804836 2.180442 4.252621 2.807798 5.250255 4.219973 5.699257 4.858546 6.138283 5.263349 6.863204 6.236417 7.234787 6.558922 7.562329 6.983107 8.850044 8.399888 3.096799 2.537278 0.000000 9.955341 9.578968 2.181234 1.110099 2.805422 2.180226 4.256983 2.801313 5.254863 4.214697 6.071076 5.280098 5.780134 4.830324 7.177952 6.572164 6.931826 6.213596 7.566796 6.979000 8.854367 8.396119 2.537066 3.097074 1.775888 0.000000 7.496298 11.890874 2.184772 2.815944 1.108658 4.255280 2.186640 5.282090 2.782875 6.659247 3.758845 7.598202 3.204401 7.264639 4.784307 8.885678 4.358857 8.599765 5.040439 9.341795 6.364136 10.728652 2.537872 3.098780 3.140322 2.588968 0.000000 7.493741 11.889759 2.184168 2.809669 1.108666 4.250642 2.186518 5.278559 2.781675 6.656670 3.130147 7.306131 3.818220 7.554030 4.303396 8.635507 4.830870 8.847628 5.038620 9.340243 6.362293 10.727401 3.098505 2.541513 2.581525 3.131853 1.774667 0.000000 11.889596 7.496405 2.816110 2.184765 4.255210 1.108655 5.282225 2.186639 6.659182 2.782714 7.264106 3.204230 7.598458 3.758602 8.599201 4.358596 8.885792 4.783994 9.341554 5.040092 10.728405 6.363708 3.140996 2.588888 2.537713 3.098779 4.797718 4.452862 0.000000 11.889866 7.495147 2.809569 2.184184 4.250759 1.108664 5.278538 2.186522 6.656837 2.781802 7.553894 3.818392 7.306761 3.130245 8.847664 4.831047 8.636202 4.303516 9.340673 5.038752 10.727949 6.362356 2.581712 3.131261 3.098506 2.541672 4.453319 4.789657 1.774668 0.000000 7.477242 12.440968 2.795334 4.239446 2.179248 5.260378 1.107360 6.673825 2.165939 7.777090 3.423995 8.590958 2.698956 8.262014 4.604282 9.711633 4.089860 9.419480 4.878012 10.097717 6.293460 11.361383 2.566198 3.114308 4.775102 4.437312 2.531093 3.092438 5.449584 5.147865 0.000000 7.476566 12.437572 2.792800 4.233137 2.178015 5.254316 1.107647 6.668718 2.166051 7.772514 2.718588 8.330660 3.408347 8.515956 4.102735 9.480269 4.592600 9.644588 4.877991 10.093913 6.293477 11.357852 3.121299 2.556543 4.424634 4.773434 3.091749 2.529761 5.145399 5.440004 1.779479 0.000000 12.437183 7.476814 4.233129 2.792927 5.254491 2.178017 6.668744 1.107646 7.772716 2.166068 8.516311 3.408355 8.330874 2.718639 9.645080 4.592623 9.480637 4.102791 10.094439 4.878043 11.358562 6.293539 4.424447 4.773374 3.121729 2.556527 5.145466 5.440499 3.091745 2.529645 6.778627 7.003617 0.000000 12.438835 7.476661 4.239419 2.795159 5.260096 2.179241 6.673729 1.107361 7.776784 2.165943 8.261698 2.698937 8.590534 3.424017 9.419062 4.089848 9.711121 4.604302 10.097239 4.878024 11.360935 6.293495 4.775160 4.437497 2.566141 3.113818 5.448925 5.147622 2.531194 3.092433 7.013133 6.778775 1.779484 0.000000 5.731667 14.326078 4.607987 5.657293 3.429256 6.936137 2.758087 8.100048 2.178679 9.374109 1.096515 9.835920 3.432670 10.306765 2.167481 11.095838 3.919111 11.518242 3.440939 11.889249 4.647678 13.210537 5.262882 4.466652 5.398203 6.073825 4.072393 2.979763 6.853135 7.391434 3.753964 2.524593 8.378555 7.908458 0.000000 14.393182 5.732626 5.772438 4.677940 7.033350 3.516706 8.219369 2.761485 9.478433 2.178450 9.879640 1.096433 10.454597 3.432782 11.133941 2.167819 11.651192 3.919581 11.971625 3.441156 13.284853 4.647715 6.196853 5.545040 4.517327 5.296956 7.470578 6.934080 3.115475 4.170712 8.509895 8.039372 3.728888 2.487682 9.338041 0.000000 5.733923 14.396052 4.678213 5.772480 3.516741 7.033824 2.761514 8.219508 2.178452 9.478981 3.432783 10.454975 1.096434 9.880681 3.919577 11.651839 2.167815 11.135192 3.441149 11.972651 4.647677 13.285974 4.517822 5.297345 6.196389 5.545071 3.115536 4.170546 7.471200 6.934989 2.487729 3.728908 8.039454 8.509487 4.341303 10.393412 0.000000 14.327037 5.732960 5.657344 4.608231 6.936580 3.429272 8.100219 2.758112 9.374664 2.178681 10.307159 3.432673 9.836977 1.096515 11.518940 3.919108 11.097139 2.167477 11.890390 3.440935 13.211936 4.647643 5.398306 6.073374 5.263214 4.467119 6.853978 7.391945 4.072190 2.979794 7.908671 8.378216 2.524655 3.753998 10.202524 4.341302 9.339256 0.000000 3.546163 16.694533 6.816476 7.743944 5.409883 9.154095 4.733920 10.198141 3.457296 11.569871 2.179066 12.098332 3.917823 12.485249 1.094682 13.408550 3.446480 13.761090 2.180787 14.199742 2.703994 15.556408 7.408904 6.864259 7.425632 7.932207 5.667467 4.938846 9.199069 9.608123 5.559179 4.813811 10.324619 9.946003 2.502431 11.579762 5.014225 12.289441 0.000000 16.752479 3.547098 7.828721 6.864100 9.228244 5.465832 10.293522 4.735825 11.654906 3.456927 12.134379 2.179277 12.607782 3.917289 13.440487 1.094694 13.872852 3.446456 14.269123 2.180437 15.619899 2.703360 8.026292 7.534210 6.898377 7.432386 9.668921 9.260246 5.022902 5.737880 10.431840 10.050822 5.542148 4.794496 11.580245 2.502689 12.448582 5.013768 13.911128 0.000000 3.549201 16.754970 6.864327 7.828802 5.465904 9.228648 4.735846 10.293672 3.456932 11.655385 3.917293 12.607824 2.179282 12.135573 3.446456 13.873147 1.094695 13.441838 2.180435 14.270012 2.703302 15.620877 6.898852 7.432582 8.025742 7.534549 5.023154 5.737699 9.669227 9.261193 4.794517 5.542132 10.051195 10.431283 5.013773 12.448069 2.502687 11.581845 4.348322 14.643275 0.000000 16.695331 3.548263 7.743928 6.816600 9.154387 5.409843 10.198235 4.733933 11.570284 3.457299 12.485236 3.917828 12.099471 2.179068 13.761366 3.446481 13.409882 1.094682 14.200669 2.180786 15.557570 2.703939 7.425911 7.931558 7.408999 6.864651 9.199880 9.608259 5.667131 4.938933 9.946403 10.324040 4.813880 5.559207 12.288854 5.014229 11.581292 2.502430 14.507898 4.348322 13.912919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H20N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-9.588658"
                                 y3="-0.166398"
                                 z3="1.027416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="9.589606"
                                 y3="0.160395"
                                 z3="-1.025682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.504004"
                                 y3="0.092919"
                                 z3="-0.578475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.503946"
                                 y3="-0.090996"
                                 z3="0.578488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.974959"
                                 y3="0.022212"
                                 z3="-0.112996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.974909"
                                 y3="-0.020709"
                                 z3="0.112972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.982195"
                                 y3="0.199115"
                                 z3="-1.286145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.982108"
                                 y3="-0.197171"
                                 z3="1.286229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.426868"
                                 y3="0.126279"
                                 z3="-0.823051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.426789"
                                 y3="-0.125219"
                                 z3="0.823027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.091893"
                                 y3="-1.123694"
                                 z3="-0.709061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.133637"
                                 y3="-1.298857"
                                 z3="0.449524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.134212"
                                 y3="1.299366"
                                 z3="-0.448761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.092302"
                                 y3="1.124408"
                                 z3="0.708089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.414793"
                                 y3="-1.207556"
                                 z3="-0.234992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.457161"
                                 y3="-1.234425"
                                 z3="-0.026906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.457754"
                                 y3="1.234073"
                                 z3="0.027504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.41519"
                                 y3="1.207409"
                                 z3="0.23384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.110677"
                                 y3="-0.024648"
                                 z3="0.139888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.110551"
                                 y3="0.023963"
                                 z3="-0.140314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.464549"
                                 y3="-0.100236"
                                 z3="0.62346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.464337"
                                 y3="0.098755"
                                 z3="-0.624247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.321212"
                                 y3="1.069274"
                                 z3="-1.073816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.324669"
                                 y3="-0.685032"
                                 z3="-1.349805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.320963"
                                 y3="-1.067227"
                                 z3="1.074007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.32479"
                                 y3="0.687129"
                                 z3="1.349684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.165033"
                                 y3="0.803995"
                                 z3="0.649768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.163897"
                                 y3="-0.950654"
                                 z3="0.383969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.164881"
                                 y3="-0.802908"
                                 z3="-0.649388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.163998"
                                 y3="0.951877"
                                 z3="-0.384478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.787374"
                                 y3="1.173089"
                                 z3="-1.7757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.783902"
                                 y3="-0.586432"
                                 z3="-2.041444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.78412"
                                 y3="0.588976"
                                 z3="2.040982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.786917"
                                 y3="-1.170735"
                                 z3="1.776455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.566366"
                                 y3="-2.040605"
                                 z3="-1.001362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.640923"
                                 y3="-2.274324"
                                 z3="0.538186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.641882"
                                 y3="2.275096"
                                 z3="-0.536676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.567166"
                                 y3="2.041739"
                                 z3="0.999777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.917621"
                                 y3="-2.176676"
                                 z3="-0.15564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.992637"
                                 y3="-2.146788"
                                 z3="-0.308355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.993623"
                                 y3="2.146023"
                                 z3="0.309548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.918391"
                                 y3="2.176274"
                                 z3="0.153728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2273999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4911709 0.0504744 0.0502434</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 10675 LenP2D= 33434.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 8.69D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 233 233 233 234 234 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-882.073115855607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.125138401568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052022545961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.237736774021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112598372453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.849948794959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387787979063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.372698461712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.522749666753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.396297123177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023598661465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397480503794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183380617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397560020565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079516770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397569942745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009922180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750538936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180596192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397749899475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000639462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750756966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000857491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750883547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750920679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750923002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750923169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.397750923178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-882.397750923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.775679398615e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.823532365837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.675045744297e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584754061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   939524096 MDV=   363659696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659696 LenY=   363591655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=584541595.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 7.02D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.37D+02 4.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.71D+00 1.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.05D-03 3.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.01D-07 5.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.77D-11 4.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 5.36D-15 6.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 591 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 234.24 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">374.697 7.152 191.092 -55.517 4.681 136.919</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.659 18.298 398.823 -142.312 15.019 237.091</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3114.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 18:16:09 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-14.01828 -14.01828 -9.95861 -9.95861 -9.95132 -9.95132 -9.94062 -9.94061 -9.93617 -9.93616 -9.93614 -9.93613 -9.92841 -9.92840 -9.92837 -9.92836 -9.91741 -9.91741 -9.91120 -9.91119 -9.90762 -9.90753 -0.84053 -0.84053 -0.80660 -0.80652 -0.75532 -0.74483 -0.72385 -0.70170 -0.70169 -0.69565 -0.66036 -0.62007 -0.58366 -0.57533 -0.57531 -0.55809 -0.53798 -0.53409 -0.51371 -0.51369 -0.45441 -0.44864 -0.44407 -0.43757 -0.43198 -0.41168 -0.40911 -0.40554 -0.39883 -0.39700 -0.39405 -0.37771 -0.36747 -0.36703 -0.36252 -0.35029 -0.34087 -0.34045 -0.32997 -0.32316 -0.31821 -0.31394 -0.30645 -0.30398 -0.30301 -0.30208 -0.30192 -0.29689 -0.29679 -0.29451 -0.28976 -0.25219 -0.25214 -0.23747 -0.23412</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.08587 -0.08451 -0.06228 -0.06217 -0.01653 -0.01652 0.01986 0.02145 0.06359 0.06551 0.06850 0.06981 0.07890 0.08791 0.09207 0.09579 0.09809 0.09941 0.11111 0.11514 0.12764 0.13140 0.13271 0.13433 0.14026 0.14347 0.14598 0.14830 0.14941 0.15745 0.16561 0.16970 0.17520 0.17591 0.17760 0.18350 0.19750 0.20409 0.20717 0.21468 0.21870 0.22201 0.22285 0.23718 0.24782 0.25469 0.25590 0.26716 0.27032 0.27331 0.27443 0.27486 0.28112 0.28695 0.29498 0.29547 0.30622 0.31268 0.31436 0.31885 0.32527 0.33079 0.33153 0.33206 0.33942 0.34582 0.35046 0.35487 0.36033 0.36887 0.37106 0.37291 0.37600 0.38893 0.39199 0.39339 0.39913 0.40348 0.40474 0.40544 0.40655 0.41264 0.41921 0.43119 0.43850 0.43986 0.45171 0.45397 0.45460 0.45773 0.48157 0.49074 0.49662 0.49847 0.51115 0.51982 0.52481 0.53500 0.57300 0.58103 0.58658 0.59384 0.60043 0.61899 0.61991 0.62268 0.62994 0.66118 0.66281 0.67171 0.68743 0.69412 0.69845 0.70580 0.73681 0.76037 0.76178 0.76428 0.79875 0.83851 0.84328 0.85365 0.87647 0.89707 0.91201 0.92954 0.93155 0.94087 0.96681 0.97618 0.97840 0.98224 0.99819 0.99874 1.02788 1.03096 1.03221 1.04773 1.05894 1.07384 1.07454 1.08567 1.12908 1.13763 1.15356 1.15718 1.15866 1.16257 1.16536 1.16926 1.22457 1.29393 1.31452 1.33465 1.34896 1.36293 1.37076 1.39450 1.42756 1.46137 1.51735 22.28360 22.31375 22.47603 22.49639 22.51930 22.54813 22.54820 22.56403 22.58150 22.60172 22.64011 22.65063 22.65363 22.66252 22.66616 22.67455 22.69659 22.69854 22.75802 22.75918 31.48064 31.48064</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.023059 -0.023056 -0.368498 -0.368488 -0.389534 -0.389545 -0.571293 -0.571295 0.516079 0.516081 -0.393483 -0.401006 -0.401032 -0.393504 -0.371949 -0.369762 -0.369660 -0.371853 0.387054 0.387060 -0.258003 -0.258010 0.198262 0.197722 0.198254 0.197726 0.214362 0.213599 0.214370 0.213595 0.213197 0.213185 0.213194 0.213192 0.241280 0.241595 0.241585 0.241271 0.255120 0.255098 0.255064 0.255086</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.023059 -0.023056 0.027485 0.027492 0.038428 0.038420 -0.144911 -0.144909 0.516079 0.516081 -0.152203 -0.159411 -0.159447 -0.152234 -0.116829 -0.114664 -0.114596 -0.116767 0.387054 0.387060 -0.258003 -0.258010</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.16807979e-04 2.86729421e-03 -9.67515217e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.74696916e+02 7.15161312e+00 1.91091921e+02 -5.55171066e+01 4.68057240e+00 1.36918778e+02</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">-4.4277 -0.8849 -0.0007 -0.0001 0.0009 7.0387 13.3233 15.9476 21.4987</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">7.0387 15.9471 21.4987 24.8233 37.5332 60.6221 79.4957 82.3900 105.5033 129.7645 134.9964 151.0654 152.8158 170.3389 179.7073 255.3003 290.3511 334.2186 335.7783 360.9678 393.5533 401.0228 401.0444 430.8532 462.8950 493.7822 510.4278 544.9722 544.9808 571.6440 576.2631 642.9149 642.9263 698.8105 706.9359 726.5037 742.7147 749.1069 750.2687 783.8892 814.2857 819.4890 853.2060 855.0240 856.6031 858.0462 864.7970 960.5350 969.1960 972.3923 984.2848 984.3609 994.0525 1002.4011 1013.1597 1013.8738 1055.9215 1062.2377 1066.6303 1077.4694 1081.7899 1128.6140 1132.6510 1188.9037 1189.0100 1204.7390 1204.9104 1210.2824 1214.5640 1220.6607 1220.9640 1255.8226 1264.4065 1277.1942 1289.9545 1291.7667 1303.7939 1313.1090 1313.2318 1328.7709 1345.5462 1354.9047 1369.2583 1369.3505 1412.0452 1412.0497 1463.0744 1464.2506 1468.2029 1475.5961 1485.0711 1489.9346 1498.9368 1499.0755 1565.9382 1565.9484 1618.1484 1618.5867 2177.5510 2177.6480 2954.0863 2958.7483 2970.4070 2972.3733 2983.0135 2983.8957 2991.1013 3006.5784 3020.2974 3031.0705 3049.3060 3054.4087 3128.7913 3128.8068 3130.9759 3130.9919 3160.0219 3160.0313 3164.1908 3164.1978</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">6.1918 4.8255 4.9198 4.1038 8.0921 3.3026 1.7508 6.3018 8.0306 2.6511 2.1261 4.5049 4.4274 5.7643 5.2730 5.4501 5.7137 2.4878 2.5038 4.5415 4.2227 2.8585 2.8616 6.3183 4.3142 6.3979 5.2157 7.4780 7.4824 3.0086 2.8143 7.0474 7.0259 4.5595 4.2538 1.0658 1.1094 4.0808 3.8102 1.2061 4.5332 3.8384 1.2628 1.2683 1.7930 1.7197 1.3055 1.3185 1.5435 1.3861 1.3771 1.3778 3.5438 4.3508 2.9888 2.9177 2.9768 1.4671 4.9049 2.3072 1.2559 1.3215 1.2321 1.5148 1.5050 2.1611 2.1876 1.5173 1.2329 2.2564 2.4216 1.3237 1.4012 1.1107 1.1154 1.1062 1.4073 1.3009 1.3056 1.4058 1.4588 1.6222 4.1856 4.1374 3.2154 3.2155 1.0800 1.0724 1.0866 1.1051 1.1054 1.1024 2.5576 2.5606 6.6213 6.6211 6.2738 6.2711 12.6314 12.6314 1.0591 1.0592 1.0594 1.0588 1.0594 1.0590 1.0977 1.1003 1.1021 1.1039 1.1050 1.1046 1.0889 1.0889 1.0891 1.0891 1.0958 1.0958 1.0972 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0002 0.0007 0.0013 0.0015 0.0067 0.0072 0.0065 0.0252 0.0527 0.0263 0.0228 0.0606 0.0609 0.0985 0.1003 0.2093 0.2838 0.1637 0.1663 0.3486 0.3853 0.2708 0.2712 0.6910 0.5446 0.9191 0.8006 1.3085 1.3093 0.5793 0.5506 1.7163 1.7111 1.3119 1.2525 0.3314 0.3606 1.3492 1.2637 0.4367 1.7710 1.5187 0.5416 0.5463 0.7752 0.7460 0.5752 0.7167 0.8542 0.7722 0.7861 0.7866 2.0632 2.5757 1.8076 1.7671 1.9555 0.9753 3.2878 1.5782 0.8659 0.9918 0.9313 1.2615 1.2536 1.8480 1.8713 1.3095 1.0716 1.9808 2.1269 1.2300 1.3199 1.0675 1.0935 1.0876 1.4094 1.3216 1.3266 1.4625 1.5561 1.7546 4.6236 4.5709 3.7773 3.7775 1.3621 1.3547 1.3800 1.4177 1.4363 1.4418 3.3858 3.3903 9.5663 9.5661 9.6787 9.6798 35.2888 35.2921 5.4453 5.4631 5.5072 5.5116 5.5543 5.5556 5.7861 5.8601 5.9236 5.9754 6.0536 6.0718 6.2807 6.2807 6.2901 6.2902 6.4470 6.4471 6.4722 6.4723</array>
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                        id="a2"
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                        y3="0.088237"
                        z3="1.023935"/>
                  <atom elementType="C"
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                        x3="0.503316"
                        y3="0.052965"
                        z3="0.583917"/>
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                        z3="-0.582149"/>
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                        z3="0.116831"/>
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                        z3="0.522685"/>
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                        z3="-0.652044"/>
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                        y3="-1.222588"
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                        z3="-0.043902"/>
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                        z3="0.620936"/>
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                        z3="-0.60343"/>
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                        z3="0.604787"/>
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                        id="a30"
                        x3="-2.165267"
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                        z3="0.432835"/>
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                        id="a31"
                        x3="2.784571"
                        y3="1.070386"
                        z3="1.838757"/>
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                        id="a32"
                        x3="2.78242"
                        y3="-0.700708"
                        z3="2.01129"/>
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                        id="a33"
                        x3="-2.782741"
                        y3="0.683771"
                        z3="-2.009015"/>
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                        id="a34"
                        x3="-2.784216"
                        y3="-1.087448"
                        z3="-1.837708"/>
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                        id="a35"
                        x3="4.56718"
                        y3="-2.096473"
                        z3="0.897718"/>
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                        id="a36"
                        x3="-4.638418"
                        y3="-2.2564"
                        z3="-0.661253"/>
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                        id="a37"
                        x3="4.639277"
                        y3="2.237797"
                        z3="0.661466"/>
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                        id="a38"
                        x3="-4.568083"
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                        z3="-0.894397"/>
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                        id="a39"
                        x3="6.919365"
                        y3="-2.185747"
                        z3="0.048354"/>
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                        id="a40"
                        x3="-6.991054"
                        y3="-2.175692"
                        z3="0.188478"/>
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                        id="a41"
                        x3="6.991942"
                        y3="2.155538"
                        z3="-0.18803"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.920236"
                        y3="2.165791"
                        z3="-0.044788"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2273999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2/c21-15-19-11-7-17(8-12-19)5-3-1-2-4-6-18-9-13-20(16-22)14-10-18/h7-14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,21,22,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s19;s2s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
