<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.6344"
                        y3="-0.1708"
                        z3="0.3174"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.3678"
                        y3="-0.3401"
                        z3="0.1528"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0569"
                        y3="0.7752"
                        z3="-0.3387"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8059"
                        y3="-0.5910"
                        z3="0.3233"/>
                  <atom elementType="C" id="a5" x3="0.9222" y3="1.7369" z3="0.0239"/>
                  <atom elementType="C" id="a6" x3="3.4270" y3="1.3313" z3="0.0628"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9163"
                        y3="-1.5804"
                        z3="-0.0521"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4181"
                        y3="-1.1256"
                        z3="-0.0637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.5433"
                        y3="0.3466"
                        z3="-0.2823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2936"
                        y3="-1.0334"
                        z3="0.3215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4392"
                        y3="1.1329"
                        z3="-0.3317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9555"
                        y3="-0.7099"
                        z3="-0.0046"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0620"
                        y3="0.2000"
                        z3="0.5085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4860"
                        y3="-0.4911"
                        z3="-1.2989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.4383"
                        y3="0.5194"
                        z3="0.6618"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0521"
                        y3="0.6437"
                        z3="-1.4306"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8271"
                        y3="-0.4624"
                        z3="1.4159"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0511"
                        y3="2.6854"
                        z3="-0.5109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9526"
                        y3="1.9687"
                        z3="1.0966"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4471"
                        y3="1.5401"
                        z3="1.1399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6109"
                        y3="2.2828"
                        z3="-0.4499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8871"
                        y3="-1.7865"
                        z3="-1.1295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7557"
                        y3="-2.5366"
                        z3="0.4599"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3822"
                        y3="-1.3362"
                        z3="-1.1412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2552"
                        y3="-2.0765"
                        z3="0.4590"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1675"
                        y3="1.8743"
                        z3="0.0051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5311"
                        y3="1.0479"
                        z3="-1.4225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.0699"
                        y3="-1.7291"
                        z3="-0.0164"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3750"
                        y3="-0.9711"
                        z3="1.4138"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.5025"
                        y3="0.7372"
                        z3="0.0756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6229"
                        y3="0.2561"
                        z3="-1.3727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0027"
                        y3="-0.8558"
                        z3="-1.0891"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0720"
                        y3="-1.6973"
                        z3="0.4617"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9791"
                        y3="0.2801"
                        z3="1.6002"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.9974"
                        y3="1.2133"
                        z3="0.1021"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1907"
                        y3="0.4134"
                        z3="-1.8432"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.9121"
                        y3="-1.3457"
                        z3="-1.6697"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.5238"
                        y3="-0.7162"
                        z3="-1.5747"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.4102"
                        y3="1.5225"
                        z3="0.2207"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.4191"
                        y3="0.0778"
                        z3="0.4528"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.3673"
                        y3="0.6188"
                        z3="1.7508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-7849.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=000031056.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000031056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 11 12 13 14 15 4 5 6 16 7 8 17 11 18 19 9 20 21 10 22 23 24 25 10 30 31 28 29 26 27 13 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4713 1.4694 1.4627 1.4572 1.4643 1.4642 1.5387 1.531 1.5322 1.0998 1.5339 1.5367 1.1003 1.5312 1.0965 1.0979 1.528 1.0973 1.0964 1.5283 1.0973 1.0965 1.0985 1.0973 1.5269 1.0958 1.097 1.0958 1.0971 1.0925 1.098 1.5217 1.0953 1.0982 1.0978 1.0937 1.0962 1.0942 1.0972 1.0962 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 11 13 13 14 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 11 11 18 3 3 3 9 9 20 4 4 4 10 10 22 1 1 1 4 4 24 6 6 6 10 10 30 7 7 7 9 9 28 1 1 1 5 5 26 1 1 1 13 13 32 2 2 2 12 12 34 2 2 2 36 36 37 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 14 15 15 5 6 16 6 16 16 7 8 17 8 17 17 11 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 4 24 25 24 25 25 10 30 31 30 31 31 9 28 29 28 29 29 5 26 27 26 27 27 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.4895 110.481 110.4711 110.6439 110.6552 110.2526 109.5683 110.8162 108.6785 111.8823 107.8793 107.9061 110.4458 110.3551 108.6799 111.5755 107.7252 107.9458 110.8654 109.9217 110.0911 109.4186 109.5607 106.8975 111.112 110.0384 110.0253 109.3248 109.3369 106.9059 111.2041 110.0097 110.0107 109.3427 109.2671 106.9048 110.7961 110.8009 109.4391 110.074 108.3963 107.234 111.9413 109.6345 109.3082 109.6434 109.2908 106.8898 111.9745 109.6222 109.3035 109.6339 109.2847 106.8876 111.4384 112.1708 111.0428 104.68 109.6133 107.6388 111.2313 107.8172 109.4948 112.4692 108.5012 107.2231 110.3452 109.7229 107.7965 108.9078 112.6912 107.306 112.6709 111.9733 110.2869 109.567 107.4149 104.5188 112.2441 110.5821 110.5697 108.3602 108.3746 106.505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 8 8 8 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">4 24 25 4 24 25 5 26 27 5 26 27 13 32 33 13 32 33 12 34 35 12 34 35 36 37 38 36 37 38 39 40 41 39 40 41 7 8 17 7 8 17 7 8 17 11 18 19 11 18 19 11 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 10 30 31 10 30 31 10 30 31 9 28 29 9 28 29 9 28 29 7 28 29 7 28 29 7 28 29 2 34 35 2 34 35 2 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">59.0438 -63.4378 178.5175 -177.7074 59.811 -58.2337 -58.4038 -175.4048 64.1069 178.3418 61.3408 -59.1475 174.2855 -61.9669 54.3735 -61.8766 61.871 178.2113 -58.394 -178.3993 65.0511 179.1027 59.0974 -57.4522 -49.4004 74.6501 -169.4142 73.3374 -162.612 -46.6764 62.6829 -176.1789 -58.465 -60.0483 61.0899 178.8038 178.7656 54.9238 -63.2629 -57.2953 178.8629 60.6762 61.1126 -62.7292 179.084 -54.2317 -175.3357 67.1638 -177.5441 61.3519 -56.1487 63.9199 -57.1841 -174.6847 56.2985 -64.9275 177.5309 178.9031 57.677 -59.8645 -62.5769 176.1971 58.6556 56.2004 -65.0899 177.396 179.3354 58.0451 -59.469 -62.3551 176.3547 58.8406 -57.4511 65.4525 -177.5492 179.3623 -57.7341 59.2642 61.1848 -175.9115 -58.9133 56.1539 177.6183 -67.1748 177.5542 -60.9813 54.2255 -65.553 55.9114 171.1183 -54.2764 -176.181 66.9569 67.3673 -54.5373 -171.3994 -175.9117 62.1837 -54.6784 -54.4104 -176.3166 66.8336 67.2692 -54.637 -171.4867 -176.0405 62.0533 -54.7965 53.4441 175.3436 -67.8108 175.3436 -62.7569 54.0887 -67.7992 54.1003 170.9459 178.7906 -60.7142 58.2355 57.7325 178.2277 -62.8226 -60.7097 59.7855 178.7352</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 10153 NPrTT= 49848 LenC2= 9185 LenP2D= 29837.</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= 202 RedAO= T EigKep= 1.29D-03 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 11 out of a maximum of 246</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="117">0.00114 0.00335 0.00473 0.00547 0.00559 0.00602 0.00658 0.00835 0.00939 0.01008 0.01550 0.01640 0.02127 0.02544 0.02571 0.03266 0.03603 0.03821 0.04116 0.04137 0.04257 0.04316 0.04384 0.04671 0.04690 0.04867 0.04886 0.04908 0.05208 0.05440 0.05558 0.05654 0.05687 0.05794 0.05857 0.05985 0.06951 0.07067 0.07105 0.07494 0.07526 0.07911 0.08093 0.08109 0.08131 0.08154 0.08161 0.08343 0.09090 0.09210 0.09404 0.09535 0.09746 0.10865 0.11564 0.12070 0.12854 0.12987 0.13761 0.14658 0.15455 0.15772 0.15954 0.15996 0.16010 0.16039 0.16139 0.16457 0.17795 0.17974 0.18774 0.19493 0.20068 0.22327 0.22722 0.26351 0.27337 0.27804 0.27968 0.28463 0.29087 0.29277 0.29398 0.30001 0.31268 0.32734 0.33308 0.33667 0.33740 0.33888 0.33897 0.33929 0.33950 0.33979 0.33981 0.33995 0.34009 0.34018 0.34049 0.34059 0.34078 0.34084 0.34116 0.34142 0.34151 0.34155 0.34192 0.34212 0.34271 0.34386 0.34523 0.34839 0.35374 0.36590 0.36856 0.38445 0.41056</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.82849772D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025693 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="252">2.80723 2.80861 2.80503 2.80463 2.79265 2.79196 2.93408 2.91950 2.92269 2.10712 2.92256 2.91258 2.10059 2.91441 2.09477 2.09419 2.92472 2.09887 2.09525 2.92368 2.09928 2.09524 2.12611 2.09201 2.92655 2.09303 2.09782 2.09297 2.09738 2.08729 2.12554 2.91829 2.11854 2.09017 2.08935 2.12024 2.11940 2.08419 2.08792 2.11834 2.08838 2.08718 1.93474 1.94559 1.97416 1.97657 1.94831 1.94647 1.91205 1.93524 1.87249 1.97152 1.88528 1.88372 1.93537 1.92587 1.87765 1.95478 1.89518 1.87196 1.94390 1.92478 1.90866 1.90825 1.89988 1.87698 1.94666 1.90138 1.91787 1.90841 1.92460 1.86286 1.94323 1.90694 1.91987 1.90672 1.92185 1.86342 1.94714 1.94381 1.88774 1.89876 1.91413 1.87061 1.94237 1.92425 1.90436 1.92332 1.90377 1.86389 1.94365 1.92374 1.90423 1.92251 1.90344 1.86437 1.93899 1.89890 1.93233 1.91736 1.90435 1.87068 1.96490 1.93893 1.88526 1.93180 1.86455 1.87391 1.95983 1.88687 1.93847 1.86843 1.93176 1.87450 1.97365 1.92619 1.90916 1.88582 1.88489 1.88147 1.98079 1.91331 1.91400 1.88251 1.88476 1.88591 1.03762 -1.08775 -3.13895 -3.02977 1.12805 -0.92314 -1.02104 -3.13390 1.09784 3.06217 0.94931 -1.10213 2.85407 -1.25130 0.79962 -1.23494 0.94287 2.99379 -1.16928 3.05663 1.00429 2.89969 0.84241 -1.20993 -1.06428 1.05035 3.11758 1.15090 -3.01765 -0.95043 1.11585 -3.06136 -0.99351 -1.11462 0.99136 3.05920 3.11655 0.94028 -1.09656 -0.97890 3.12801 1.09118 1.07416 -1.10211 -3.13895 -0.93922 -3.06121 1.16139 -3.10590 1.05529 -1.00529 1.09511 -1.02688 -3.08747 0.97212 -1.13607 3.11196 3.12604 1.01785 -1.01731 -1.07407 3.10092 1.06577 0.97813 -1.12945 3.11354 3.13794 1.03035 -1.00984 -1.08131 3.09429 1.05409 -1.00047 1.15073 -3.09159 3.11758 -1.01439 1.02646 1.03990 -3.09208 -1.05122 0.98486 3.08684 -1.15033 3.11643 -1.06478 0.98124 -1.12092 0.98107 3.02708 -0.95912 -3.09885 1.14256 1.14496 -0.99477 -3.03655 -3.09510 1.04835 -0.99342 -0.96575 -3.10498 1.13622 1.14197 -0.99726 -3.03925 -3.10001 1.04395 -0.99804 0.95213 3.09207 -1.15030 3.09241 -1.05084 0.98997 -1.14989 0.99005 3.03086 -2.82716 -0.75898 1.27876 1.27431 -2.94069 -0.90296 -0.76050 1.30767 -2.93778</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000002 0.001357 0.000257</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">-7.734936e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 11 12 13 14 15 4 5 6 16 7 8 17 11 18 19 9 20 21 10 22 23 24 25 10 30 31 28 29 26 27 13 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4855 1.4863 1.4844 1.4841 1.4778 1.4774 1.5526 1.5449 1.5466 1.115 1.5466 1.5413 1.1116 1.5422 1.1085 1.1082 1.5477 1.1107 1.1088 1.5471 1.1109 1.1088 1.1251 1.107 1.5487 1.1076 1.1101 1.1076 1.1099 1.1045 1.1248 1.5443 1.1211 1.1061 1.1056 1.122 1.1215 1.1029 1.1049 1.121 1.1051 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 11 13 13 14 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 11 11 18 3 3 3 9 9 20 4 4 4 10 10 22 1 1 1 4 4 24 6 6 6 10 10 30 7 7 7 9 9 28 1 1 1 5 5 26 1 1 1 13 13 32 2 2 2 12 12 34 2 2 2 36 36 37 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 14 15 15 5 6 16 6 16 16 7 8 17 8 17 17 11 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 4 24 25 24 25 25 10 30 31 30 31 31 9 28 29 28 29 29 5 26 27 26 27 27 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">110.8527 111.4738 113.1111 113.2494 111.6297 111.5246 109.5525 110.8813 107.2859 112.9598 108.0186 107.9294 110.8887 110.3442 107.5813 112.0007 108.5861 107.2551 111.3772 110.2816 109.3581 109.3348 108.855 107.5433 111.5353 108.941 109.8858 109.3437 110.2713 106.7341 111.3386 109.2597 110.0003 109.2469 110.1139 106.7659 111.563 111.372 108.1596 108.7909 109.6714 107.1781 111.2897 110.2515 109.112 110.1979 109.0782 106.7929 111.3629 110.2223 109.1043 110.1517 109.0588 106.8204 111.0959 108.7992 110.7142 109.8565 109.111 107.1819 112.5808 111.0927 108.0176 110.684 106.8309 107.3671 112.2899 108.1094 111.0659 107.053 110.6815 107.4012 113.0818 110.3623 109.3869 108.0496 107.9964 107.8005 113.4909 109.6247 109.6643 107.8598 107.9887 108.0545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 8 8 8 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 30 30 30 31 31 31 1 1 1 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 24 25 4 24 25 5 26 27 5 26 27 13 32 33 13 32 33 12 34 35 12 34 35 36 37 38 36 37 38 39 40 41 39 40 41 7 8 17 7 8 17 7 8 17 11 18 19 11 18 19 11 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 10 30 31 10 30 31 10 30 31 9 28 29 9 28 29 9 28 29 7 28 29 7 28 29 7 28 29 2 34 35 2 34 35 2 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">59.451 -62.3235 -179.8484 -173.5928 64.6326 -52.8923 -58.5014 -179.5595 62.9018 175.4495 54.3914 -63.1473 163.5263 -71.6943 45.8146 -70.757 54.0224 171.5313 -66.995 175.1319 57.5413 166.1399 48.2668 -69.3238 -60.9786 60.1807 178.6239 65.9419 -172.8988 -54.4556 63.9335 -175.4028 -56.9241 -63.8632 56.8006 175.2792 178.5651 53.8738 -62.8282 -56.0869 179.2218 62.5197 61.545 -63.1463 -179.8484 -53.8132 -175.3943 66.5429 -177.9552 60.4637 -57.5992 62.7451 -58.8359 -176.8988 55.6986 -65.092 178.3023 179.109 58.3184 -58.2873 -61.5398 177.6696 61.0639 56.0429 -64.713 178.3925 179.7908 59.0349 -57.8596 -61.9545 177.2897 60.3951 -57.3228 65.9322 -177.1352 178.6244 -58.1205 58.812 59.5818 -177.1631 -60.2306 56.4282 176.8629 -65.9092 178.558 -61.0072 56.2207 -64.2237 56.211 173.4389 -54.9535 -177.5512 65.4636 65.6015 -56.9962 -173.9814 -177.336 60.0663 -56.9189 -55.3335 -177.9022 65.1006 65.4299 -57.1388 -174.136 -177.6175 59.8137 -57.1834 54.5532 177.1626 -65.9076 177.1818 -60.2089 56.721 -65.8838 56.7256 173.6554 -161.9841 -43.4863 73.2675 73.0128 -168.4894 -51.7356 -43.5737 74.9241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6344"
                                 y3="-0.1708"
                                 z3="0.3174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.3678"
                                 y3="-0.3401"
                                 z3="0.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.0569"
                                 y3="0.7752"
                                 z3="-0.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8059"
                                 y3="-0.5910"
                                 z3="0.3233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.9222" y3="1.7369" z3="0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.4270" y3="1.3313" z3="0.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9163"
                                 y3="-1.5804"
                                 z3="-0.0521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4181"
                                 y3="-1.1256"
                                 z3="-0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.5433"
                                 y3="0.3466"
                                 z3="-0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.2936"
                                 y3="-1.0334"
                                 z3="0.3215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4392"
                                 y3="1.1329"
                                 z3="-0.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9555"
                                 y3="-0.7099"
                                 z3="-0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0620"
                                 y3="0.2000"
                                 z3="0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4860"
                                 y3="-0.4911"
                                 z3="-1.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.4383"
                                 y3="0.5194"
                                 z3="0.6618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0521"
                                 y3="0.6437"
                                 z3="-1.4306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8271"
                                 y3="-0.4624"
                                 z3="1.4159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.0511"
                                 y3="2.6854"
                                 z3="-0.5109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.9526"
                                 y3="1.9687"
                                 z3="1.0966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4471"
                                 y3="1.5401"
                                 z3="1.1399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6109"
                                 y3="2.2828"
                                 z3="-0.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.8871"
                                 y3="-1.7865"
                                 z3="-1.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7557"
                                 y3="-2.5366"
                                 z3="0.4599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3822"
                                 y3="-1.3362"
                                 z3="-1.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2552"
                                 y3="-2.0765"
                                 z3="0.4590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1675"
                                 y3="1.8743"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.5311"
                                 y3="1.0479"
                                 z3="-1.4225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.0699"
                                 y3="-1.7291"
                                 z3="-0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3750"
                                 y3="-0.9711"
                                 z3="1.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.5025"
                                 y3="0.7372"
                                 z3="0.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.6229"
                                 y3="0.2561"
                                 z3="-1.3727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.0027"
                                 y3="-0.8558"
                                 z3="-1.0891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0720"
                                 y3="-1.6973"
                                 z3="0.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9791"
                                 y3="0.2801"
                                 z3="1.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.9974"
                                 y3="1.2133"
                                 z3="0.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1907"
                                 y3="0.4134"
                                 z3="-1.8432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.9121"
                                 y3="-1.3457"
                                 z3="-1.6697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.5238"
                                 y3="-0.7162"
                                 z3="-1.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.4102"
                                 y3="1.5225"
                                 z3="0.2207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.4191"
                                 y3="0.0778"
                                 z3="0.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.3673"
                                 y3="0.6188"
                                 z3="1.7508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.740860 0.000000 2.927196 6.539284 0.000000 2.476220 6.181148 1.538749 0.000000 2.479610 5.684597 1.530977 2.507924 0.000000 4.337752 7.972489 1.532196 2.528055 2.537725 0.000000 3.838095 7.391782 2.523799 1.533892 3.871265 2.958380 0.000000 1.471270 4.854763 2.524744 1.536735 2.907868 3.886623 2.539287 0.000000 5.237931 8.948104 2.523700 2.956214 3.890894 1.528023 2.532479 4.385480 0.000000 5.002927 8.690741 2.951224 2.526732 4.373724 2.531744 1.528313 3.895687 1.526868 0.000000 1.469377 4.223549 2.521609 2.905397 1.531234 3.891336 4.324298 2.430557 5.044404 5.245848 0.000000 1.462743 2.445551 4.291445 3.777537 3.777406 5.756939 4.949188 2.410451 6.589970 6.265959 2.408749 0.000000 2.463180 1.457170 5.220320 4.935223 4.297761 6.601940 6.262920 3.767721 7.647708 7.460636 2.907803 1.521687 0.000000 4.189253 1.464310 6.733130 6.498424 5.996867 8.233525 7.585191 5.096911 9.124882 8.944337 4.466480 2.850705 2.402517 0.000000 4.865433 1.464169 7.566007 7.336621 6.507318 8.922529 8.643966 6.126157 10.027638 9.860876 5.133656 3.753021 2.402565 2.402567 0.000000 3.306992 6.685068 1.099800 2.158996 2.141805 2.143219 2.755671 2.769259 2.759155 3.302551 2.766491 4.463918 5.487349 6.637158 7.778154 0.000000 2.711220 6.323541 2.159417 1.100346 2.755618 2.758246 2.142733 2.148099 3.303953 2.758147 3.276462 4.048103 5.016517 6.872132 7.370118 3.062131 0.000000 3.418314 6.241684 2.165676 3.464161 1.096485 2.794212 4.678303 3.889010 4.209240 5.003616 2.159482 4.563337 4.912635 6.431996 6.941116 2.452833 3.771390 0.000000 2.775461 5.876051 2.168872 2.806809 1.097880 2.756388 4.215654 3.347638 4.174410 4.558033 2.162339 4.104216 4.426192 6.431750 6.567581 3.057984 2.603258 1.762787 0.000000 4.501369 8.098283 2.168867 2.811043 2.767545 1.097336 3.382327 4.210635 2.156096 2.830061 4.175494 5.963260 6.675546 8.544448 8.956603 3.058926 2.590479 3.126926 2.531423 0.000000 4.963011 8.420363 2.167980 3.480602 2.784170 1.096373 3.945254 4.686183 2.155535 3.472509 4.211835 6.335563 7.055791 8.600879 9.286198 2.465417 3.768193 2.591985 3.091420 1.762356 0.000000 4.135815 7.507992 2.806582 2.169987 4.195892 3.381383 1.097324 2.769238 2.830347 2.156572 4.497072 5.086771 6.482362 7.487948 8.822597 2.587230 3.058742 4.873546 4.774865 4.065716 4.188669 0.000000 4.136435 7.460776 3.477658 2.169364 4.670612 3.945755 1.096474 2.780189 3.472638 2.154971 4.929427 5.074249 6.429384 7.727850 8.747659 3.766079 2.465469 5.578297 4.894311 4.190455 4.978526 1.762415 0.000000 2.125828 5.022863 2.811874 2.174168 3.330616 4.223266 2.769013 1.098475 4.569932 4.186912 2.725150 2.673753 4.116301 4.943525 6.369637 2.606208 3.064314 4.125284 4.031807 4.782273 4.898935 2.545080 3.104510 0.000000 2.107874 4.947825 3.466214 2.151696 3.895667 4.672300 2.754776 1.097252 4.980837 4.173205 3.377521 2.640022 4.023521 5.299310 6.260652 3.768146 2.447825 4.924414 4.154100 4.871514 5.575869 3.087771 2.542478 1.767714 0.000000 2.136390 3.894522 3.423883 3.875573 2.094297 4.626836 5.349359 3.393856 5.918590 6.195034 1.092488 2.701690 2.577949 4.278782 4.528437 3.733823 4.051932 2.417918 2.386442 4.763821 4.817365 5.579297 5.920674 3.744714 4.223615 0.000000 2.126770 4.373600 2.818995 3.345950 2.163071 4.237097 4.546485 2.733390 5.247991 5.536341 1.097960 2.670059 3.294412 4.245590 5.357633 2.614644 3.987308 2.452708 3.065143 4.757545 4.430247 4.450142 5.214894 2.568497 3.730976 1.768045 0.000000 5.922732 9.540866 3.931102 3.473379 5.405386 3.474398 2.159023 4.691023 2.157902 1.095818 6.216160 7.098954 8.374052 9.720734 10.767450 4.091119 3.764540 5.990250 5.644878 3.828600 4.290914 2.450898 2.496886 4.836742 4.850570 7.203479 6.407811 0.000000 5.190054 8.855780 3.390340 2.816725 4.602924 2.832834 2.155902 4.226575 2.154394 1.097099 5.536254 6.492712 7.582876 9.279357 9.954293 4.011740 2.598187 5.303091 4.522816 2.691123 3.826891 3.057302 2.445986 4.754343 4.371076 6.387491 6.015877 1.761511 0.000000 6.208420 9.929217 3.470626 3.935775 4.688413 2.158893 3.475055 5.416692 1.095776 2.157992 5.968775 7.597519 8.592243 10.157170 10.958657 3.765985 4.091944 4.894326 4.822927 2.449909 2.498636 3.829053 4.290730 5.656595 5.966411 6.766599 6.224562 2.505642 2.445470 0.000000 5.538762 9.138670 2.814778 3.395509 4.223558 2.155665 2.833584 4.615509 1.097041 2.154429 5.241881 6.788240 7.912000 9.139793 10.268216 2.600500 4.013606 4.404765 4.743579 3.056848 2.446061 2.691535 3.826752 4.535697 5.279484 6.168114 5.214705 2.445481 3.054841 1.761456 0.000000 2.078392 2.720654 4.438875 4.070679 4.063976 5.965897 5.079072 2.642822 6.704238 6.454822 2.640666 1.095288 2.188414 2.518690 4.093919 4.336649 4.593164 4.711699 4.635610 6.356815 6.463118 4.977748 5.278907 2.433361 2.997471 3.057495 2.429164 7.206595 6.852216 7.760297 6.724234 0.000000 2.101837 2.684792 4.878700 4.034992 4.577186 6.290512 5.016054 2.608349 6.963710 6.401662 3.362373 1.098165 2.140569 3.222115 4.035564 5.105809 4.199816 5.468799 4.794878 6.434375 6.997683 5.208891 4.900114 2.953435 2.357893 3.712537 3.668883 7.157955 6.557261 7.965483 7.211275 1.765759 0.000000 2.710444 2.099548 5.419018 5.028470 4.452767 6.671337 6.399007 4.035533 7.754659 7.500168 3.303119 2.145516 1.097769 3.357123 2.643014 5.884805 4.866706 5.146331 4.308509 6.564718 7.186224 6.792231 6.490147 4.628827 4.161322 2.892700 3.964711 8.452022 7.462106 8.629651 8.162666 3.078305 2.455427 0.000000 2.746972 2.072105 5.092365 5.135769 3.955191 6.425604 6.542200 4.142895 7.600072 7.632462 2.595965 2.189895 1.093669 2.661524 2.598606 5.307642 5.273504 4.351230 4.142724 6.535703 6.717006 6.718852 6.876622 4.412192 4.639997 1.948041 2.904204 8.587962 7.800285 8.513265 7.820501 2.586418 3.075267 1.765078 0.000000 4.201994 2.140828 6.436375 6.454592 5.601737 7.905993 7.595573 5.174570 8.872634 8.874824 4.108049 3.104573 2.617250 1.096168 2.800494 6.260657 6.899469 5.866300 6.124942 8.276734 8.142537 7.446085 7.890453 4.946243 5.591579 3.832777 3.737947 9.679164 9.268015 9.886595 8.827551 2.639485 3.775779 3.652773 2.418263 0.000000 4.009024 2.130821 6.472924 6.102225 5.978391 8.001892 7.021308 4.623669 8.733988 8.449611 4.471547 2.646712 2.802929 1.094164 3.353174 6.291785 6.575680 6.498149 6.504073 8.389250 8.440939 6.834855 7.100211 4.326709 4.736224 4.550405 4.149890 9.140937 8.850103 9.798941 8.689085 2.054971 2.837685 3.769080 3.244138 1.789456 0.000000 5.271028 2.112355 7.824256 7.572488 7.079840 9.326869 8.619770 6.144665 10.205212 10.003876 5.551340 3.898464 3.352552 1.097162 2.556550 7.698334 7.940015 7.478761 7.502552 9.640383 9.679975 8.490405 8.718003 5.954255 6.275603 5.308842 5.297383 10.755498 10.343227 11.243449 10.195180 3.557168 4.126064 4.189045 3.594068 1.767836 1.732880 0.000000 5.068025 2.135530 7.525222 7.519941 6.339084 8.840678 8.890051 6.407995 10.035333 10.035264 5.016749 4.119384 2.710328 2.686618 1.096161 7.693179 7.599134 6.605753 6.438285 8.904886 9.077886 9.034252 9.122249 6.601427 6.716126 4.262716 5.170200 10.975501 10.168169 10.941882 10.237470 4.356942 4.644219 3.058893 2.435421 2.641395 3.747597 2.871958 0.000000 5.791622 2.114822 8.541394 8.253162 7.538651 9.933229 9.494959 6.961483 10.990307 10.770977 6.122735 4.555591 3.359785 2.670014 1.095746 8.696474 8.319807 7.970708 7.637535 9.997616 10.309112 9.622092 9.540026 7.127266 7.013368 5.568406 6.255109 11.639680 10.887438 11.945779 11.193302 4.770079 4.695566 3.631949 3.622207 3.217143 3.580001 2.354305 1.777332 0.000000 5.007838 2.114732 7.714222 7.413243 6.617412 8.983135 8.758137 6.309215 10.120651 9.904830 5.374688 4.060450 2.652001 3.362921 1.095830 8.072758 7.282894 7.112101 6.495486 8.883448 9.392553 9.067343 8.809432 6.726250 6.367566 4.718270 5.800241 10.843006 9.876931 10.998767 10.473390 4.643276 4.229078 2.416795 2.947553 3.787270 4.204365 3.586874 1.777560 1.756066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7916797 0.2244114 0.2108603</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.90013 -9.89900 -9.89814 -9.88196 -9.88168 -9.87705 -9.87649 -9.87633 -9.87548 -9.87510 -0.84915 -0.83497 -0.75576 -0.69992 -0.68629 -0.65732 -0.64798 -0.63415 -0.58988 -0.56429 -0.54177 -0.53105 -0.50884 -0.49188 -0.48637 -0.43870 -0.42583 -0.41914 -0.40879 -0.40402 -0.39264 -0.39067 -0.38094 -0.37250 -0.36865 -0.35852 -0.34923 -0.34222 -0.33137 -0.32013 -0.31484 -0.31292 -0.30507 -0.30328 -0.29690 -0.29067 -0.28512 -0.28310 -0.27597 -0.26376 -0.24030 -0.23594 -0.15871 -0.15041</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">0.07407 0.08702 0.09370 0.10063 0.10642 0.10994 0.11453 0.11539 0.11870 0.12647 0.13550 0.13912 0.14324 0.14542 0.15448 0.15943 0.16054 0.16876 0.17320 0.17900 0.18289 0.18774 0.19517 0.19535 0.19887 0.20230 0.20754 0.20902 0.21129 0.21484 0.22252 0.22298 0.22900 0.23207 0.23873 0.24503 0.24990 0.25467 0.26080 0.26620 0.28081 0.28732 0.29216 0.29554 0.29799 0.31387 0.32122 0.32606 0.33516 0.33906 0.34935 0.35390 0.36014 0.37150 0.37697 0.38884 0.39119 0.39612 0.40705 0.41387 0.42524 0.42657 0.44274 0.44672 0.45522 0.47625 0.48814 0.49742 0.51768 0.52289 0.52785 0.53660 0.53869 0.55496 0.56373 0.57358 0.62132 0.64414 0.67333 0.70913 0.72514 0.75746 0.79505 0.81679 0.82529 0.84523 0.84801 0.87455 0.90439 0.91756 0.93153 0.95276 0.95634 0.96659 0.98297 0.99246 1.01765 1.03706 1.03841 1.05649 1.06018 1.06997 1.09087 1.10488 1.11893 1.12194 1.13616 1.14064 1.14818 1.16442 1.18647 1.19594 1.20957 1.21161 1.21780 1.23429 1.24920 1.25817 1.28031 1.32937 1.33733 1.38051 1.43506 1.45779 1.50746 1.54771 1.58025 1.66184 22.47826 22.54733 22.57869 22.59774 22.60961 22.61115 22.63869 22.65383 22.67514 22.70280 22.71004 22.72224 22.73447 31.55284 31.58985</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3076 2.5685 0.9896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3590 -0.8363 -0.5227 -4.3076 2.5685 0.9896</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.6379 -2.9344 8.4048 9.7139 17.5963 -5.3380 3.0884 -1.2833 1.6520 -6.5199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6025.3931 -740.1900 -325.4983 -53.2481 30.7298 14.7623 -15.7224 -24.1120 -2.5187 -1193.2185 -1062.0336 -177.9736 31.7821 0.4038 8.1332</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="-0.618616"
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                                 z3="-0.014073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.401492"
                                 y3="-0.391679"
                                 z3="0.193187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.207399"
                                 y3="0.816361"
                                 z3="-0.352469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.805732"
                                 y3="-0.54832"
                                 z3="0.26964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.072317"
                                 y3="1.840396"
                                 z3="-0.129408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.569555"
                                 y3="1.295297"
                                 z3="0.201784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.906918"
                                 y3="-1.607988"
                                 z3="0.032346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.004334"
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                           <atom elementType="C"
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                                 y3="-1.132723"
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                              <property dictRef="g:atomicType">
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                                 x3="-0.277509"
                                 y3="1.305585"
                                 z3="-0.649463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.959977"
                                 y3="-0.497761"
                                 z3="-0.401721">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.10642"
                                 y3="0.332886"
                                 z3="0.215148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.927242"
                                 y3="-0.605479"
                                 z3="-1.171285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.403071"
                                 y3="0.2566"
                                 z3="1.064628">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="0.659632"
                                 z3="-1.450721">
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                              </property>
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                           <atom elementType="H"
                                 id="a17"
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                                 y3="-0.396978"
                                 z3="1.364752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.310197"
                                 y3="2.795027"
                                 z3="-0.640165">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.979058"
                                 y3="2.055275"
                                 z3="0.953752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.465477"
                                 y3="1.497403"
                                 z3="1.288945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.854631"
                                 y3="2.254648"
                                 z3="-0.27542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.998083"
                                 y3="-1.804034"
                                 z3="-1.057304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.618351"
                                 y3="-2.567596"
                                 z3="0.50692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.539654"
                                 y3="-1.215745"
                                 z3="-1.376591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.139116"
                                 y3="-1.951503"
                                 z3="0.212532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.079522"
                                 y3="2.031821"
                                 z3="-0.427243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.225452"
                                 y3="1.200002"
                                 z3="-1.768073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.054885"
                                 y3="-1.887901"
                                 z3="0.368237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.208691"
                                 y3="-1.039632"
                                 z3="1.68518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.631283"
                                 y3="0.582028"
                                 z3="0.423888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.853389"
                                 y3="0.117412"
                                 z3="-1.108618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.064519"
                                 y3="-0.550219"
                                 z3="-1.516685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.06463"
                                 y3="-1.527404"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.83718"
                                 y3="0.523613"
                                 z3="1.270402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.192787"
                                 y3="1.328764"
                                 z3="-0.294371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.125318"
                                 y3="0.351729"
                                 z3="-1.721164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.216018"
                                 y3="-1.201262"
                                 z3="-1.767612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.875796"
                                 y3="-1.169214"
                                 z3="-1.114685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.682979"
                                 y3="1.289798"
                                 z3="0.731854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.324494"
                                 y3="-0.353084"
                                 z3="1.088431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0109"
                                 y3="0.3246"
                                 z3="2.094908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.809367 0.000000 2.959312 6.740516 0.000000 2.503048 6.209671 1.552646 0.000000 2.497496 5.920203 1.544933 2.530435 0.000000 4.387437 8.147610 1.546623 2.552372 2.577406 0.000000 3.877702 7.410678 2.552426 1.546550 3.909383 2.982761 0.000000 1.485522 4.901028 2.539716 1.541271 2.918201 3.914203 2.559931 0.000000 5.300367 9.102416 2.558268 2.990354 3.946632 1.547694 2.556875 4.423763 0.000000 5.057723 8.714898 2.989628 2.554760 4.426028 2.556214 1.547142 3.931541 1.548663 0.000000 1.486251 4.538503 2.549964 2.936257 1.542241 3.940130 4.369708 2.446950 5.107284 5.307383 0.000000 1.484357 2.515187 4.369939 3.825421 3.838742 5.844228 5.010757 2.454489 6.688168 6.342024 2.478736 0.000000 2.519633 1.484146 5.365875 4.990864 4.455687 6.745002 6.321443 3.820369 7.787269 7.532618 3.113910 1.544290 0.000000 4.503035 1.477805 7.320874 6.885671 6.562203 8.814410 7.989231 5.454378 9.709420 9.380642 5.054155 3.067326 2.473483 0.000000 4.910946 1.477441 7.761491 7.297036 6.772353 9.073665 8.578940 6.124570 10.137915 9.787428 5.505439 3.817608 2.449906 2.443133 0.000000 3.335336 6.998657 1.115042 2.163997 2.166995 2.167291 2.772453 2.772614 2.790016 3.340225 2.793637 4.555767 5.685413 7.361777 8.132007 0.000000 2.718861 6.202906 2.165405 1.111586 2.760362 2.783862 2.173317 2.151170 3.352406 2.798114 3.290283 4.056011 4.985751 7.089413 7.129207 3.072465 0.000000 3.448314 6.593403 2.191544 3.500182 1.108504 2.839501 4.731631 3.915058 4.273690 5.069311 2.177001 4.646864 5.128372 7.123986 7.376848 2.497173 3.788491 0.000000 2.772849 5.959561 2.179436 2.816044 1.108199 2.802445 4.240888 3.341600 4.233990 4.599284 2.170551 4.122284 4.494807 6.817607 6.631673 3.086494 2.586034 1.788144 0.000000 4.538931 8.164467 2.177342 2.824663 2.802960 1.110675 3.396246 4.227484 2.183512 2.840951 4.219498 6.022839 6.760102 8.995142 8.957737 3.085546 2.597609 3.170257 2.570186 0.000000 5.013439 8.682524 2.188145 3.514500 2.816771 1.108759 3.989090 4.721408 2.194034 3.518957 4.256197 6.434390 7.238098 9.279234 9.565196 2.506318 3.795776 2.626632 3.133614 1.781039 0.000000 4.176738 7.636242 2.826383 2.181582 4.225096 3.393779 1.110892 2.793154 2.839021 2.181935 4.534928 5.168994 6.591701 8.016252 8.906637 2.585483 3.091578 4.916740 4.797403 4.077111 4.221127 0.000000 4.168081 7.356035 3.515479 2.189550 4.714396 3.989967 1.108756 2.794513 3.518171 2.191529 4.972400 5.105971 6.424246 7.975102 8.522343 3.786370 2.511917 5.637801 4.925228 4.225329 5.039294 1.781579 0.000000 2.165815 5.249592 2.821286 2.181395 3.343529 4.239917 2.782606 1.125091 4.589934 4.216463 2.748377 2.777414 4.269163 5.504682 6.591155 2.586668 3.083521 4.149982 4.040191 4.798614 4.923949 2.547921 3.113856 0.000000 2.111257 4.801099 3.501156 2.179402 3.919985 4.723318 2.794852 1.107042 5.042982 4.230446 3.394884 2.626188 3.968872 5.421689 6.026410 3.786698 2.479653 4.962668 4.160430 4.911038 5.633370 3.131761 2.571545 1.796408 0.000000 2.118256 4.158578 3.505251 3.932869 2.180770 4.748900 5.417669 3.397807 6.043471 6.299398 1.104547 2.678551 2.721647 4.723759 4.906135 3.805870 4.096251 2.517652 2.479001 4.887527 4.941515 5.633615 5.975078 3.750956 4.214410 0.000000 2.157936 4.880503 2.840754 3.366691 2.186214 4.276856 4.575812 2.743262 5.293213 5.585498 1.124787 2.785300 3.603476 5.071760 5.976783 2.621099 4.004124 2.484854 3.096880 4.801746 4.470723 4.463250 5.240000 2.564074 3.740012 1.794208 0.000000 5.993473 9.575614 3.992571 3.515849 5.478019 3.516626 2.192016 4.744264 2.192451 1.107552 6.298293 7.192608 8.459446 10.181237 10.698256 4.156939 3.813123 6.080245 5.701213 3.851520 4.360690 2.503924 2.533360 4.887077 4.918645 7.323111 6.479268 0.000000 5.223384 8.762485 3.406154 2.831846 4.628621 2.839164 2.179335 4.250109 2.180078 1.109886 5.574638 6.534619 7.586544 9.581918 9.718604 4.036077 2.619285 5.339767 4.532545 2.673184 3.849882 3.093720 2.500430 4.781975 4.422855 6.470034 6.050003 1.780434 0.000000 6.291648 10.082554 3.518610 3.992032 4.761701 2.192899 3.517334 5.474745 1.107583 2.193066 6.048920 7.711991 8.743746 10.744170 11.057730 3.806207 4.168839 4.970046 4.908605 2.505384 2.538342 3.849800 4.359447 5.691958 6.052053 6.918180 6.283942 2.536904 2.498880 0.000000 5.581512 9.359845 2.839287 3.410426 4.268961 2.180091 2.840344 4.630713 1.110116 2.180501 5.286652 6.877507 8.072010 9.807509 10.485100 2.613611 4.048537 4.465790 4.797825 3.094993 2.501901 2.671469 3.848977 4.522988 5.315093 6.271256 5.234644 2.498596 3.091875 1.780326 0.000000 2.158212 2.900042 4.633814 4.262605 4.180827 6.172670 5.313526 2.830120 6.950266 6.701217 2.718361 1.121083 2.205602 2.884014 4.296517 4.548502 4.735065 4.831942 4.706912 6.530328 6.666660 5.235745 5.485806 2.691518 3.132060 2.970527 2.551203 7.485201 7.060073 8.017055 6.962019 0.000000 2.107689 2.606280 4.884642 4.002167 4.603956 6.305328 4.972394 2.570749 6.968349 6.377671 3.409784 1.106069 2.144149 3.223289 3.935213 5.106489 4.155410 5.519790 4.799097 6.436047 7.029311 5.176997 4.825046 2.956840 2.255337 3.716364 3.729191 7.138743 6.516993 7.991642 7.195003 1.794568 0.000000 2.615302 2.108370 5.307278 4.869004 4.356323 6.540925 6.250694 3.931400 7.629162 7.333195 3.293825 2.146785 1.105634 3.406617 2.587940 5.832300 4.620568 5.100032 4.124310 6.377468 7.082824 6.699735 6.316748 4.629789 4.012932 2.871594 4.063368 8.301445 7.229113 8.510867 8.060371 3.085122 2.539050 0.000000 2.907675 2.158380 5.424753 5.369054 4.298847 6.780602 6.777733 4.316143 7.949698 7.909862 2.936916 2.206249 1.121981 2.742008 2.807449 5.672005 5.437850 4.748301 4.414739 6.846007 7.108004 6.980212 7.042231 4.645088 4.703050 2.231106 3.315638 8.877504 8.019339 8.884690 8.177488 2.509505 3.083901 1.795338 0.000000 4.831566 2.177457 7.473817 7.267244 6.569664 8.954823 8.451751 5.906068 9.949380 9.789566 5.055654 3.532979 2.797429 1.121538 2.801220 7.456220 7.518566 6.968078 6.879000 9.174698 9.292511 8.430757 8.570369 5.887921 6.062864 4.567866 4.972972 10.630995 10.033084 10.970813 10.000235 3.197469 3.977675 3.770223 2.593262 0.000000 4.180159 2.129451 6.879951 6.390477 6.316793 8.409903 7.358090 4.891481 9.176364 8.808375 4.800666 2.729522 2.741561 1.102906 3.399417 6.802798 6.733267 6.912345 6.708179 8.696591 8.905354 7.274003 7.331369 4.771742 4.842626 4.699683 4.657326 9.538499 9.106241 10.244614 9.188434 2.261806 2.796206 3.755784 3.101366 1.800212 0.000000 5.498223 2.118646 8.358321 7.829925 7.635757 9.849952 8.868161 6.371746 10.701983 10.289731 6.138557 4.036434 3.419679 1.104878 2.646851 8.403727 7.998857 8.220637 7.852692 10.007381 10.349319 8.896742 8.759887 6.420963 6.209078 5.807189 6.161695 11.054201 10.466753 11.740823 10.806056 3.882086 3.983755 4.217521 3.756507 1.801194 1.783873 0.000000 5.277524 2.181681 7.978594 7.724837 6.832199 9.267707 9.092459 6.614401 10.440146 10.247747 5.579193 4.282651 2.796662 2.790189 1.120975 8.318805 7.589675 7.283726 6.709540 9.167753 9.639064 9.387956 9.156537 7.031675 6.683750 4.804781 6.003524 11.204093 10.206870 11.340560 10.759966 4.640565 4.645605 2.995938 2.693643 2.684820 3.821608 3.081172 0.000000 5.822500 2.121529 8.731380 8.173683 7.810716 10.069533 9.375983 6.929852 11.072553 10.638411 6.506726 4.614161 3.404288 2.668770 1.105125 9.066079 8.019144 8.437247 7.691566 9.965342 10.595987 9.675736 9.231289 7.344184 6.715682 5.957748 6.911585 11.504981 10.572390 12.010688 11.401467 4.997287 4.553604 3.600426 3.814228 3.135061 3.649939 2.391886 1.799374 0.000000 4.882771 2.121550 7.637756 7.110559 6.652123 8.840270 8.407193 6.089572 9.916004 9.518901 5.558678 4.027103 2.675931 3.397067 1.104491 8.149872 6.778846 7.317096 6.338538 8.594999 9.377696 8.866303 8.312158 6.725520 5.936888 4.973086 6.212042 10.449716 9.328979 10.775650 10.373509 4.742370 4.067847 2.333339 3.165839 3.817883 4.228375 3.644313 1.800337 1.788234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6833980 0.2131528 0.2014147</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= 196 196 196 196 196 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 10153 NPrTT= 49848 LenC2= 9114 LenP2D= 29479.</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= 202 RedAO= T EigKep= 1.38D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 41 MxSgA2= 41.</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">-619.222222077195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.328636162756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106414085561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.573241594917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244605432161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.574935482375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001693887458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578005992797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003070510422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578058222648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052229851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578069429058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011206411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149342812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079913754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149668062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149664690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149737239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149738693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149738811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.578149738809</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">-619.578149739</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.171776085184e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.590093735702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.277673499732e+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=214522836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143468 IEndB=      143468 NGot=   939524096 MDV=   729183873</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183873 LenY=   729142628</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=  20503 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">6.47163995e-02 3.18800890e-01 -4.74776615e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">7 7 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697107 0.002883067 0.010510253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012301544 -0.010257900 0.001048135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136776 0.005394562 0.009625524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202080 -0.004619265 -0.008521410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469308 -0.004423142 -0.004537273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001060048 -0.001088264 -0.003579961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951648 -0.000475995 0.002505462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007000900 0.006344354 0.013914126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004002585 0.002080464 0.000585073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002713011 -0.002648004 -0.000391478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012424041 0.011192904 0.011370453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005138054 0.002233486 0.009715144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002594616 -0.010365586 0.004284881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011948495 -0.013373419 -0.003321827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340629 -0.008026262 0.006800967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267824 -0.003088462 -0.008411839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688201 0.002611843 0.006115373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000275782 0.006886399 -0.004171639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234935 -0.000418136 0.006455636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438599 0.001414314 0.007922301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335211 0.007729592 -0.002835235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001059485 -0.001167957 -0.008248397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002179265 -0.007435590 0.002809749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001608842 -0.002945403 -0.015806627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004046428 -0.005158356 0.003177311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009972717 -0.001377208 0.001912788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001396209 -0.001298756 -0.015974483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006061165 -0.005079817 -0.001112420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486958 0.000378947 0.008017668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007622056 0.002541307 0.001251952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562416 -0.000597057 -0.008097658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062611 -0.001650002 -0.014394094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974407 -0.004128796 0.002809337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197440 -0.000448347 0.004936384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006508550 0.014551460 -0.006145696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186650 0.011725377 -0.008433692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005949072 -0.002153736 -0.001226539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006749421 0.000818531 0.001265794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900589 0.014959806 -0.004922447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004796588 -0.002489121 -0.002778565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002539712 0.000968170 0.005876970</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015974483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006245779</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">1</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">-619.592492233208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502259551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010026343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502206140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502327460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502328895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502329632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592502329650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-619.592502330</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.162175097867e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.551384355413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.258960649512e+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=214522836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143468 IEndB=      143468 NGot=   939524096 MDV=   729183873</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183873 LenY=   729142628</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=  20503 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"/>
                  </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="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-13.982988 -13.977628 -9.907703 -9.907316 -9.906188 -9.904863 -9.903935 -9.903805 -9.887903 -9.885716 -9.883286 -9.883170 -9.882130 -9.881492 -9.881385 -0.835310 -0.823282 -0.748574 -0.694122 -0.680246 -0.653722 -0.641779 -0.629384 -0.584289 -0.560713 -0.537534 -0.527192 -0.505244 -0.487024 -0.484879 -0.431338 -0.419687 -0.410988 -0.403125 -0.398259 -0.391013 -0.385803 -0.376889 -0.370901 -0.366937 -0.351547 -0.343406 -0.336730 -0.330866 -0.319656 -0.316455 -0.309477 -0.305759 -0.302186 -0.294653 -0.292274 -0.282771 -0.279669 -0.275416 -0.262507 -0.241394 -0.240035 -0.159528 -0.149217 0.070435 0.084801 0.093104 0.098097 0.100940 0.107320 0.110850 0.112246 0.115099 0.121067 0.130310 0.133060 0.143631 0.144557 0.146508 0.149567 0.156135 0.163972 0.166614 0.171250 0.174803 0.183384 0.186821 0.189605 0.192242 0.195295 0.199178 0.201330 0.203466 0.207366 0.210935 0.215850 0.222340 0.226675 0.232660 0.243325 0.246743 0.252181 0.253167 0.262729 0.268242 0.279093 0.282335 0.289207 0.294714 0.304808 0.314360 0.320655 0.331082 0.333280 0.340572 0.352419 0.354612 0.358138 0.363748 0.374231 0.380658 0.386469 0.397515 0.408184 0.416052 0.421480 0.429930 0.435343 0.449995 0.466080 0.478680 0.487827 0.499355 0.511166 0.517507 0.524236 0.530470 0.541576 0.558821 0.571711 0.611335 0.640924 0.669911 0.689707 0.727769 0.754510 0.786282 0.814154 0.816811 0.837690 0.846764 0.868287 0.889514 0.904520 0.916983 0.940243 0.947891 0.954918 0.966776 0.985329 1.009493 1.020582 1.033671 1.037092 1.047808 1.052217 1.066850 1.089696 1.109800 1.115852 1.120797 1.137031 1.141729 1.143095 1.170514 1.179144 1.185479 1.191987 1.197665 1.212430 1.227782 1.239600 1.261546 1.282319 1.295388 1.384981 1.419390 1.446465 1.495517 1.514440 1.566830 1.640091 22.468267 22.528449 22.569348 22.589459 22.600611 22.601557 22.627730 22.646290 22.669783 22.684428 22.700776 22.711651 22.727071 31.536257 31.575496</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">22.050211 22.048960 15.958091 15.957905 15.957581 15.957394 15.957728 15.957719 15.958329 15.957383 15.958933 15.957955 15.957608 15.956746 15.957678 1.684628 1.748740 1.333829 1.386940 1.409120 1.504571 1.446832 1.417656 1.506213 1.443512 1.502691 1.316615 1.422894 1.017235 1.350057 1.112184 1.060662 1.000197 0.980176 1.073043 1.187198 1.102190 1.017427 1.135716 1.143915 1.111418 1.157780 1.053541 1.287512 1.200713 1.156612 1.356399 1.287647 1.147912 1.252849 1.333608 1.223834 1.240126 1.155072 1.077377 1.438165 1.453516 1.622983 1.697230 1.269019 1.104517 1.059599 1.194863 1.192374 1.010225 1.184503 1.344190 1.132573 1.192153 1.249994 1.137140 1.031065 0.948655 1.209452 1.061186 1.245791 1.184970 1.230796 1.327088 1.246625 1.279971 1.280103 1.315832 1.360744 1.155739 1.332032 1.339540 1.221442 1.274879 1.269902 1.207004 1.464533 1.372806 1.458691 1.310734 1.335307 1.476214 1.255932 1.648456 1.793831 1.557041 1.639233 1.545764 1.415296 1.382491 1.543165 1.522172 1.317734 1.451954 1.557970 1.824725 1.468752 1.607819 2.030377 2.168418 2.482796 2.200293 1.699315 2.130700 1.774435 1.823097 1.521434 1.906650 2.123294 1.760570 2.245540 2.397557 2.198794 2.511556 2.143959 2.136033 2.289422 2.367380 2.103336 2.014708 1.978026 2.109259 2.172855 2.018772 2.071410 1.863230 2.196608 2.540190 2.135191 2.779387 2.612465 2.662746 2.536743 3.022282 2.936682 3.031319 3.036672 2.952779 2.893854 3.023128 3.036245 2.920608 2.629153 2.734261 2.855174 2.992790 2.638043 2.633553 2.686901 2.623901 2.626680 2.817244 2.614002 2.674405 2.719320 2.671102 2.652881 2.703326 2.685836 2.690159 2.664125 2.794028 2.661022 2.648194 2.745383 3.278406 2.848559 2.911180 3.087272 3.746885 3.207361 3.762899 57.414911 57.394438 57.406414 57.411564 57.398121 57.413378 57.404489 57.399802 57.389325 57.365361 57.392348 57.379925 57.391401 80.071945 80.071679</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.162175097867D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2655.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 12:10:44 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.036752 -0.047769 -0.035874 -0.041422 -0.506084 -0.471722 -0.479623 -0.493804 -0.417490 -0.414981 -0.388169 -0.376879 -0.410503 -0.664221 -0.639312 0.209348 0.229413 0.194829 0.217186 0.205153 0.199440 0.201872 0.198893 0.182295 0.220228 0.213354 0.178085 0.202238 0.200092 0.202383 0.198797 0.195749 0.239196 0.244459 0.190511 0.192816 0.243154 0.219785 0.186925 0.228819 0.229586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.90486 -9.90394 -9.90380 -9.88790 -9.88572 -9.88329 -9.88317 -9.88213 -9.88149 -9.88139 -0.83531 -0.82328 -0.74857 -0.69412 -0.68025 -0.65372 -0.64178 -0.62938 -0.58429 -0.56071 -0.53753 -0.52719 -0.50524 -0.48702 -0.48488 -0.43134 -0.41969 -0.41099 -0.40313 -0.39826 -0.39101 -0.38580 -0.37689 -0.37090 -0.36694 -0.35155 -0.34341 -0.33673 -0.33087 -0.31966 -0.31645 -0.30948 -0.30576 -0.30219 -0.29465 -0.29227 -0.28277 -0.27967 -0.27542 -0.26251 -0.24139 -0.24003 -0.15953 -0.14922</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
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                     </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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.065160 -0.084712 -0.030045 -0.033828 -0.475579 -0.452498 -0.460788 -0.468769 -0.403377 -0.400956 -0.371688 -0.348066 -0.373308 -0.623914 -0.614518 0.192933 0.217523 0.190859 0.207404 0.194561 0.194157 0.193314 0.193656 0.168980 0.214396 0.210552 0.166893 0.197021 0.193403 0.197452 0.191793 0.177903 0.225883 0.229489 0.179535 0.183159 0.236945 0.218131 0.183991 0.219580 0.227690</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">-2.82610811e-03 2.51525589e-01 -3.72188391e-01</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">-0.0072 0.6393 -0.9460</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1418</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7527 1.5846 0.7388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9476 -1.9404 -1.0072 -2.7527 1.5846 0.7388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.7268 -6.0082 16.2082 7.5865 5.7674 1.0622 2.1866 -2.3292 2.8508 -5.2538</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6266.0307 -760.4909 -367.1573 -19.9355 -43.6956 -20.0938 -4.5751 -62.5997 8.6523 -1234.5074 -1130.8697 -191.3483 24.3858 -11.2455 -3.1454</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.045E-9</scalar>
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                         size="3"
                         units="nonsi:debye">-0.0028261 0.2515256 -0.3721884</array>
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                        id="a2"
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                        y3="-0.39167907"
                        z3="0.19318728"/>
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                        x3="-5.01089971"
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
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                  <bond atomRefs2="a14 a37" order="S"/>
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                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H26N2)]</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>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-4.40149"
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                        x3="2.2074"
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                        z3="-0.35247"/>
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                        x3="1.80573"
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                        x3="1.07232"
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                        x3="4.27317"
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                        x3="-0.27751"
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                        z3="-0.64946"/>
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                        id="a12"
                        x3="-1.95998"
                        y3="-0.49776"
                        z3="-0.40172"/>
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                        id="a13"
                        x3="-3.10642"
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                        z3="0.21515"/>
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                        id="a14"
                        x3="-4.92724"
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                        z3="-1.17129"/>
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                        x3="-5.40307"
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                        x3="1.68977"
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                        id="a18"
                        x3="1.3102"
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                        x3="0.97906"
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                        x3="3.46548"
                        y3="1.4974"
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                        id="a21"
                        x3="3.85463"
                        y3="2.25465"
                        z3="-0.27542"/>
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                        id="a22"
                        x3="2.99808"
                        y3="-1.80403"
                        z3="-1.0573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.61835"
                        y3="-2.5676"
                        z3="0.50692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.53965"
                        y3="-1.21575"
                        z3="-1.37659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.13912"
                        y3="-1.9515"
                        z3="0.21253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.07952"
                        y3="2.03182"
                        z3="-0.42724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.22545"
                        y3="1.2000"
                        z3="-1.76807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.05488"
                        y3="-1.8879"
                        z3="0.36824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20869"
                        y3="-1.03963"
                        z3="1.68518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.63128"
                        y3="0.58203"
                        z3="0.42389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.85339"
                        y3="0.11741"
                        z3="-1.10862"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.06452"
                        y3="-0.55022"
                        z3="-1.51669"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.06463"
                        y3="-1.5274"
                        z3="-0.0115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83718"
                        y3="0.52361"
                        z3="1.2704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.19279"
                        y3="1.32876"
                        z3="-0.29437"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.12532"
                        y3="0.35173"
                        z3="-1.72116"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.21602"
                        y3="-1.20126"
                        z3="-1.76761"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.8758"
                        y3="-1.16921"
                        z3="-1.11469"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.68298"
                        y3="1.2898"
                        z3="0.73185"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.32449"
                        y3="-0.35308"
                        z3="1.08843"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0109"
                        y3="0.3246"
                        z3="2.09491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-1432.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=000031056-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000031056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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">0.000121 0.000026 0.071829 0.022639</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">-2.470770e-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">1056.6136785338</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-0.618616"
                                 y3="0.00602"
                                 z3="-0.014073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.401492"
                                 y3="-0.391679"
                                 z3="0.193187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.207399"
                                 y3="0.816361"
                                 z3="-0.352469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.805732"
                                 y3="-0.54832"
                                 z3="0.26964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.072317"
                                 y3="1.840396"
                                 z3="-0.129408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.569555"
                                 y3="1.295297"
                                 z3="0.201784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.906918"
                                 y3="-1.607988"
                                 z3="0.032346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.438386"
                                 y3="-1.004334"
                                 z3="-0.276191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.676728"
                                 y3="0.236661"
                                 z3="-0.019155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.273174"
                                 y3="-1.132723"
                                 z3="0.581086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.277509"
                                 y3="1.305585"
                                 z3="-0.649463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.959977"
                                 y3="-0.497761"
                                 z3="-0.401721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.10642"
                                 y3="0.332886"
                                 z3="0.215148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.927242"
                                 y3="-0.605479"
                                 z3="-1.171285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.403071"
                                 y3="0.2566"
                                 z3="1.064628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.319631"
                                 y3="0.659632"
                                 z3="-1.450721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.689768"
                                 y3="-0.396978"
                                 z3="1.364752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.310197"
                                 y3="2.795027"
                                 z3="-0.640165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.979058"
                                 y3="2.055275"
                                 z3="0.953752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.465477"
                                 y3="1.497403"
                                 z3="1.288945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.854631"
                                 y3="2.254648"
                                 z3="-0.27542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.998083"
                                 y3="-1.804034"
                                 z3="-1.057304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.618351"
                                 y3="-2.567596"
                                 z3="0.50692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.539654"
                                 y3="-1.215745"
                                 z3="-1.376591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.139116"
                                 y3="-1.951503"
                                 z3="0.212532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.079522"
                                 y3="2.031821"
                                 z3="-0.427243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.225452"
                                 y3="1.200002"
                                 z3="-1.768073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.054885"
                                 y3="-1.887901"
                                 z3="0.368237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.208691"
                                 y3="-1.039632"
                                 z3="1.68518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.631283"
                                 y3="0.582028"
                                 z3="0.423888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.853389"
                                 y3="0.117412"
                                 z3="-1.108618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.064519"
                                 y3="-0.550219"
                                 z3="-1.516685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.06463"
                                 y3="-1.527404"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.83718"
                                 y3="0.523613"
                                 z3="1.270402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.192787"
                                 y3="1.328764"
                                 z3="-0.294371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.125318"
                                 y3="0.351729"
                                 z3="-1.721164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.216018"
                                 y3="-1.201262"
                                 z3="-1.767612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.875796"
                                 y3="-1.169214"
                                 z3="-1.114685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.682979"
                                 y3="1.289798"
                                 z3="0.731854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.324494"
                                 y3="-0.353084"
                                 z3="1.088431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0109"
                                 y3="0.3246"
                                 z3="2.094908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.809366 0.000000 2.959312 6.740515 0.000000 2.503048 6.209671 1.552646 0.000000 2.497497 5.920204 1.544932 2.530435 0.000000 4.387437 8.147610 1.546624 2.552371 2.577405 0.000000 3.877701 7.410677 2.552426 1.546549 3.909383 2.982761 0.000000 1.485522 4.901029 2.539716 1.541271 2.918202 3.914203 2.559930 0.000000 5.300367 9.102416 2.558268 2.990354 3.946632 1.547694 2.556875 4.423763 0.000000 5.057723 8.714898 2.989629 2.554759 4.426028 2.556214 1.547142 3.931540 1.548663 0.000000 1.486252 4.538502 2.549963 2.936257 1.542242 3.940131 4.369708 2.446950 5.107284 5.307383 0.000000 1.484357 2.515187 4.369939 3.825421 3.838742 5.844228 5.010757 2.454490 6.688168 6.342023 2.478736 0.000000 2.519633 1.484146 5.365875 4.990865 4.455687 6.745002 6.321443 3.820369 7.787268 7.532618 3.113910 1.544291 0.000000 4.503035 1.477805 7.320874 6.885671 6.562204 8.814410 7.989231 5.454378 9.709420 9.380642 5.054155 3.067327 2.473483 0.000000 4.910947 1.477442 7.761491 7.297037 6.772354 9.073666 8.578940 6.124571 10.137916 9.787428 5.505439 3.817609 2.449906 2.443133 0.000000 3.335335 6.998656 1.115041 2.163997 2.166994 2.167292 2.772453 2.772614 2.790016 3.340225 2.793637 4.555766 5.685412 7.361777 8.132007 0.000000 2.718861 6.202906 2.165406 1.111586 2.760363 2.783862 2.173317 2.151170 3.352406 2.798114 3.290283 4.056011 4.985751 7.089413 7.129208 3.072465 0.000000 3.448314 6.593403 2.191543 3.500181 1.108503 2.839501 4.731631 3.915058 4.273689 5.069310 2.177001 4.646864 5.128372 7.123986 7.376849 2.497172 3.788491 0.000000 2.772849 5.959560 2.179436 2.816044 1.108199 2.802445 4.240888 3.341600 4.233990 4.599284 2.170552 4.122284 4.494807 6.817608 6.631674 3.086494 2.586035 1.788144 0.000000 4.538931 8.164467 2.177342 2.824663 2.802960 1.110675 3.396245 4.227484 2.183512 2.840951 4.219498 6.022838 6.760101 8.995142 8.957737 3.085546 2.597608 3.170256 2.570186 0.000000 5.013439 8.682523 2.188145 3.514500 2.816770 1.108759 3.989090 4.721408 2.194034 3.518958 4.256197 6.434390 7.238098 9.279235 9.565196 2.506319 3.795776 2.626631 3.133613 1.781039 0.000000 4.176738 7.636242 2.826383 2.181582 4.225096 3.393779 1.110893 2.793153 2.839021 2.181934 4.534928 5.168994 6.591701 8.016252 8.906638 2.585483 3.091577 4.916739 4.797403 4.077110 4.221127 0.000000 4.168080 7.356034 3.515479 2.189549 4.714396 3.989967 1.108756 2.794512 3.518171 2.191529 4.972400 5.105970 6.424245 7.975102 8.522343 3.786369 2.511917 5.637801 4.925229 4.225329 5.039294 1.781578 0.000000 2.165815 5.249592 2.821286 2.181395 3.343530 4.239917 2.782606 1.125091 4.589934 4.216463 2.748377 2.777414 4.269162 5.504682 6.591155 2.586668 3.083521 4.149982 4.040191 4.798614 4.923949 2.547921 3.113855 0.000000 2.111256 4.801098 3.501156 2.179402 3.919985 4.723318 2.794852 1.107042 5.042982 4.230445 3.394884 2.626188 3.968872 5.421689 6.026410 3.786698 2.479653 4.962668 4.160430 4.911038 5.633370 3.131760 2.571544 1.796408 0.000000 2.118257 4.158578 3.505251 3.932870 2.180771 4.748901 5.417669 3.397808 6.043472 6.299398 1.104548 2.678551 2.721647 4.723759 4.906135 3.805871 4.096252 2.517653 2.479002 4.887527 4.941515 5.633615 5.975078 3.750957 4.214411 0.000000 2.157936 4.880502 2.840753 3.366692 2.186214 4.276856 4.575812 2.743263 5.293213 5.585498 1.124787 2.785300 3.603475 5.071760 5.976783 2.621099 4.004124 2.484854 3.096880 4.801746 4.470723 4.463250 5.240000 2.564075 3.740012 1.794208 0.000000 5.993472 9.575614 3.992571 3.515849 5.478019 3.516626 2.192016 4.744264 2.192450 1.107552 6.298293 7.192608 8.459446 10.181237 10.698256 4.156940 3.813123 6.080245 5.701213 3.851520 4.360690 2.503924 2.533361 4.887078 4.918646 7.323111 6.479269 0.000000 5.223384 8.762485 3.406155 2.831846 4.628621 2.839164 2.179335 4.250108 2.180078 1.109886 5.574638 6.534619 7.586544 9.581918 9.718604 4.036077 2.619285 5.339767 4.532545 2.673185 3.849882 3.093720 2.500430 4.781976 4.422854 6.470035 6.050003 1.780433 0.000000 6.291648 10.082554 3.518611 3.992032 4.761701 2.192899 3.517334 5.474745 1.107583 2.193067 6.048921 7.711991 8.743746 10.744171 11.057731 3.806208 4.168839 4.970046 4.908606 2.505384 2.538342 3.849800 4.359448 5.691959 6.052053 6.918181 6.283942 2.536904 2.498881 0.000000 5.581512 9.359845 2.839288 3.410426 4.268961 2.180091 2.840344 4.630713 1.110117 2.180501 5.286652 6.877507 8.072010 9.807509 10.485101 2.613612 4.048537 4.465790 4.797825 3.094993 2.501902 2.671469 3.848977 4.522989 5.315093 6.271257 5.234645 2.498596 3.091875 1.780326 0.000000 2.158212 2.900041 4.633813 4.262605 4.180827 6.172670 5.313526 2.830120 6.950265 6.701217 2.718361 1.121082 2.205601 2.884014 4.296518 4.548501 4.735064 4.831942 4.706912 6.530327 6.666660 5.235745 5.485805 2.691518 3.132059 2.970527 2.551203 7.485201 7.060073 8.017055 6.962018 0.000000 2.107689 2.606279 4.884642 4.002168 4.603957 6.305329 4.972394 2.570749 6.968349 6.377671 3.409784 1.106069 2.144149 3.223289 3.935214 5.106489 4.155411 5.519790 4.799098 6.436047 7.029312 5.176997 4.825046 2.956840 2.255337 3.716364 3.729191 7.138743 6.516993 7.991642 7.195003 1.794567 0.000000 2.615302 2.108370 5.307277 4.869004 4.356323 6.540925 6.250693 3.931400 7.629162 7.333194 3.293824 2.146785 1.105635 3.406618 2.587940 5.832299 4.620568 5.100032 4.124309 6.377468 7.082823 6.699735 6.316747 4.629789 4.012932 2.871594 4.063368 8.301445 7.229113 8.510867 8.060371 3.085121 2.539050 0.000000 2.907675 2.158380 5.424753 5.369054 4.298848 6.780602 6.777732 4.316143 7.949698 7.909862 2.936916 2.206250 1.121981 2.742008 2.807449 5.672005 5.437850 4.748301 4.414739 6.846007 7.108004 6.980212 7.042231 4.645088 4.703050 2.231106 3.315638 8.877504 8.019339 8.884690 8.177489 2.509505 3.083902 1.795338 0.000000 4.831567 2.177457 7.473817 7.267245 6.569665 8.954824 8.451751 5.906069 9.949381 9.789566 5.055654 3.532980 2.797429 1.121538 2.801220 7.456220 7.518566 6.968078 6.879001 9.174698 9.292511 8.430757 8.570369 5.887921 6.062864 4.567867 4.972972 10.630996 10.033085 10.970814 10.000236 3.197470 3.977676 3.770224 2.593263 0.000000 4.180159 2.129450 6.879950 6.390477 6.316794 8.409903 7.358090 4.891482 9.176364 8.808374 4.800666 2.729522 2.741561 1.102907 3.399418 6.802798 6.733267 6.912345 6.708179 8.696591 8.905354 7.274003 7.331368 4.771742 4.842626 4.699683 4.657326 9.538499 9.106241 10.244615 9.188434 2.261807 2.796206 3.755784 3.101366 1.800212 0.000000 5.498224 2.118646 8.358321 7.829926 7.635758 9.849952 8.868160 6.371746 10.701983 10.289731 6.138557 4.036435 3.419679 1.104878 2.646851 8.403727 7.998857 8.220637 7.852693 10.007381 10.349319 8.896742 8.759886 6.420962 6.209078 5.807189 6.161695 11.054201 10.466753 11.740823 10.806056 3.882086 3.983755 4.217522 3.756507 1.801194 1.783873 0.000000 5.277525 2.181682 7.978594 7.724837 6.832200 9.267707 9.092459 6.614401 10.440146 10.247747 5.579193 4.282651 2.796663 2.790188 1.120975 8.318805 7.589675 7.283726 6.709540 9.167753 9.639063 9.387956 9.156537 7.031675 6.683750 4.804781 6.003524 11.204094 10.206871 11.340560 10.759966 4.640565 4.645606 2.995938 2.693643 2.684820 3.821608 3.081173 0.000000 5.822501 2.121530 8.731380 8.173684 7.810717 10.069534 9.375984 6.929853 11.072553 10.638412 6.506726 4.614162 3.404288 2.668770 1.105125 9.066079 8.019144 8.437248 7.691567 9.965342 10.595987 9.675736 9.231289 7.344184 6.715683 5.957749 6.911585 11.504982 10.572391 12.010689 11.401467 4.997287 4.553605 3.600426 3.814229 3.135061 3.649940 2.391886 1.799375 0.000000 4.882771 2.121550 7.637756 7.110560 6.652124 8.840270 8.407193 6.089573 9.916004 9.518901 5.558677 4.027104 2.675932 3.397067 1.104490 8.149872 6.778846 7.317096 6.338538 8.594999 9.377696 8.866303 8.312158 6.725520 5.936889 4.973086 6.212042 10.449717 9.328980 10.775650 10.373510 4.742370 4.067847 2.333340 3.165839 3.817883 4.228375 3.644312 1.800337 1.788234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H26N2</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="-0.554433"
                                 y3="-0.014702"
                                 z3="0.037678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.335945"
                                 y3="-0.39371"
                                 z3="0.298051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.270851"
                                 y3="0.785032"
                                 z3="-0.330725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.870609"
                                 y3="-0.588708"
                                 z3="0.272065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.145887"
                                 y3="1.811423"
                                 z3="-0.070354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.644622"
                                 y3="1.245328"
                                 z3="0.210502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.961233"
                                 y3="-1.650255"
                                 z3="-0.002659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491926"
                                 y3="-1.026215"
                                 z3="-0.26023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.741498"
                                 y3="0.184469"
                                 z3="-0.047948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.338992"
                                 y3="-1.19355"
                                 z3="0.532922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.215361"
                                 y3="1.294545"
                                 z3="-0.578638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.904916"
                                 y3="-0.5031"
                                 z3="-0.337793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.036183"
                                 y3="0.322592"
                                 z3="0.312825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.884667"
                                 y3="-0.578641"
                                 z3="-1.061586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.319458"
                                 y3="0.243993"
                                 z3="1.197425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.364611"
                                 y3="0.648349"
                                 z3="-1.433378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.773034"
                                 y3="-0.457329"
                                 z3="1.371538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.381574"
                                 y3="2.774071"
                                 z3="-0.566883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.07122"
                                 y3="2.006416"
                                 z3="1.017997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.559121"
                                 y3="1.42754"
                                 z3="1.302787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.928061"
                                 y3="2.211782"
                                 z3="-0.253152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.03382"
                                 y3="-1.826284"
                                 z3="-1.097112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.674259"
                                 y3="-2.616896"
                                 z3="0.458417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.574348"
                                 y3="-1.217463"
                                 z3="-1.365879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.194554"
                                 y3="-1.980621"
                                 z3="0.215395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.00918"
                                 y3="2.021228"
                                 z3="-0.330025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.181771"
                                 y3="1.209739"
                                 z3="-1.69972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.11248"
                                 y3="-1.949225"
                                 z3="0.293461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.292669"
                                 y3="-1.120887"
                                 z3="1.639458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.705123"
                                 y3="0.515743"
                                 z3="0.386132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.900052"
                                 y3="0.084709"
                                 z3="-1.142146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.027512"
                                 y3="-0.533928"
                                 z3="-1.451726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.009783"
                                 y3="-1.539268"
                                 z3="0.034696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.748998"
                                 y3="0.491805"
                                 z3="1.367016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.124418"
                                 y3="1.328385"
                                 z3="-0.176497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.085478"
                                 y3="0.389915"
                                 z3="-1.590189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.18676"
                                 y3="-1.167311"
                                 z3="-1.680292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.835706"
                                 y3="-1.137686"
                                 z3="-1.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.59816"
                                 y3="1.284923"
                                 z3="0.888595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.244179"
                                 y3="-0.360535"
                                 z3="1.224565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.910525"
                                 y3="0.290242"
                                 z3="2.22238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6833980 0.2131528 0.2014147</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= 10153 NPrTT= 49848 LenC2= 9114 LenP2D= 29479.</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= 202 RedAO= T EigKep= 1.38D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 41 MxSgA2= 41.</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">-619.263549797979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.359690931216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096141133237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.587989119636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228298188420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.589139574022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001150454386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592419433818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003279859796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592475191302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055757484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592486862333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011671031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536146828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049284494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536352523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536417606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536474608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536476181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536476234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.592536476222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-619.592536476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.162173425537e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.551384091920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.258960534356e+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=214523584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      144216 IEndB=      144216 NGot=  2818572288 MDV=  2608231317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2608231317 LenY=  2608190072</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=  20503 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 2818571672 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=214391208.</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= 20503 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 1.34D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 8.61D+00 4.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.33D-02 1.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 2.34D-06 1.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 9.33D-11 6.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 3.90D-15 5.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 126 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 151.28 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">189.629 -0.189 138.968 1.027 0.736 125.242</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">239.695 1.760 227.507 -0.611 0.352 225.973</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">PT1925S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 12:14:59 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-13.98299 -13.97763 -9.90770 -9.90732 -9.90619 -9.90487 -9.90394 -9.90381 -9.88791 -9.88572 -9.88329 -9.88317 -9.88213 -9.88149 -9.88139 -0.83531 -0.82328 -0.74858 -0.69412 -0.68025 -0.65372 -0.64178 -0.62939 -0.58429 -0.56071 -0.53753 -0.52719 -0.50524 -0.48702 -0.48488 -0.43134 -0.41969 -0.41099 -0.40313 -0.39826 -0.39101 -0.38580 -0.37689 -0.37090 -0.36694 -0.35155 -0.34341 -0.33673 -0.33087 -0.31966 -0.31646 -0.30948 -0.30576 -0.30219 -0.29465 -0.29227 -0.28277 -0.27967 -0.27542 -0.26251 -0.24139 -0.24004 -0.15953 -0.14922</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">0.07043 0.08480 0.09310 0.09809 0.10094 0.10732 0.11085 0.11224 0.11510 0.12107 0.13031 0.13306 0.14363 0.14455 0.14651 0.14957 0.15613 0.16397 0.16661 0.17125 0.17480 0.18338 0.18682 0.18960 0.19224 0.19529 0.19918 0.20133 0.20346 0.20736 0.21093 0.21585 0.22234 0.22667 0.23266 0.24332 0.24674 0.25218 0.25316 0.26273 0.26824 0.27909 0.28233 0.28921 0.29471 0.30480 0.31436 0.32065 0.33108 0.33328 0.34057 0.35242 0.35460 0.35813 0.36375 0.37423 0.38066 0.38647 0.39751 0.40818 0.41605 0.42148 0.42993 0.43534 0.44999 0.46608 0.47867 0.48782 0.49935 0.51116 0.51750 0.52423 0.53047 0.54157 0.55881 0.57170 0.61134 0.64092 0.66991 0.68970 0.72776 0.75451 0.78627 0.81415 0.81681 0.83769 0.84676 0.86828 0.88951 0.90452 0.91698 0.94024 0.94789 0.95491 0.96677 0.98533 1.00949 1.02058 1.03367 1.03709 1.04780 1.05222 1.06685 1.08970 1.10980 1.11585 1.12080 1.13703 1.14173 1.14309 1.17051 1.17914 1.18548 1.19199 1.19766 1.21243 1.22778 1.23960 1.26154 1.28232 1.29539 1.38498 1.41939 1.44647 1.49552 1.51444 1.56683 1.64009 22.46827 22.52845 22.56935 22.58946 22.60061 22.60156 22.62773 22.64629 22.66978 22.68443 22.70077 22.71165 22.72707 31.53625 31.57549</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.065169 -0.084714 -0.030083 -0.033857 -0.475596 -0.452494 -0.460795 -0.468763 -0.403334 -0.400980 -0.371683 -0.348092 -0.373250 -0.623950 -0.614506 0.192950 0.217538 0.190863 0.207413 0.194568 0.194155 0.193324 0.193657 0.168988 0.214395 0.210554 0.166902 0.197025 0.193409 0.197444 0.191788 0.177904 0.225882 0.229475 0.179519 0.183166 0.236954 0.218140 0.183988 0.219577 0.227690</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.065169 -0.084714 0.162867 0.183681 -0.077321 -0.063771 -0.073813 -0.085379 -0.014102 -0.010546 0.005772 0.055693 0.035743 0.014309 0.016749</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">-7.21989868e-03 2.58533846e-01 -3.67323854e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89628809e+02 -1.89069217e-01 1.38968122e+02 1.02674949e+00 7.36412428e-01 1.25242089e+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">-0.0006 -0.0005 0.0006 2.6917 12.3747 21.7758 28.2219 40.4384 68.2505</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">25.9116 39.6622 68.1873 98.3694 125.5215 144.0269 200.2304 210.9626 214.1146 238.4406 243.2416 251.4350 314.3633 324.2808 340.9204 346.1849 360.9017 403.2999 414.0310 440.3029 462.2057 475.0639 500.9442 546.6424 609.2694 752.5515 778.1282 794.8121 825.8382 835.6125 844.1605 854.3344 890.2115 913.3836 948.6413 970.7176 984.3262 1008.9118 1020.2476 1031.3614 1048.0121 1053.2670 1063.8578 1068.2399 1090.1361 1093.9998 1107.9121 1113.3229 1124.6364 1127.6018 1133.8784 1149.5843 1168.0924 1174.1941 1183.3032 1203.3478 1225.0923 1248.5666 1253.5295 1264.7238 1269.2167 1279.1800 1281.9090 1293.2647 1300.3955 1313.3023 1320.3272 1331.2523 1333.0350 1336.9523 1341.4299 1347.2695 1355.5443 1363.6638 1369.9234 1394.4353 1417.1927 1440.2515 1452.1407 1456.5642 1460.6964 1462.7218 1463.1845 1465.6589 1467.8427 1469.8549 1474.3506 1475.3646 1478.3074 1481.8790 1487.1270 2800.7214 2810.8478 2828.5391 2836.9097 2845.0161 2857.6004 2919.1257 2951.5922 2955.8355 2962.9280 2964.5577 2965.9627 2974.3627 3009.2392 3014.9435 3017.5323 3018.1654 3024.8053 3025.7447 3028.0054 3033.6956 3036.9264 3039.4213 3040.8901 3077.1189 3085.4117</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">2.6551 3.4611 3.3168 2.6066 2.3902 2.4572 3.0752 2.3098 2.2879 1.2039 1.7421 1.2711 1.7860 2.8576 1.8532 2.3599 2.0836 2.7625 3.3765 3.1111 2.4913 3.0425 2.3426 2.0182 2.2964 2.3271 2.5222 1.4023 1.9881 2.0083 1.8206 2.5836 1.5106 2.4289 1.5307 1.6642 1.9458 2.1037 2.3054 1.5639 2.2804 1.7964 1.5876 1.6475 1.4139 1.6954 2.1478 2.3765 2.1405 1.6577 2.2123 1.8070 2.1980 1.3338 1.8303 1.7260 1.3913 1.3030 1.4227 2.1729 1.4267 1.2639 1.4040 1.2252 1.2543 1.3371 1.3404 1.3963 1.3594 1.4618 1.4617 1.5097 1.6258 1.5611 1.3995 1.4494 1.1455 1.1668 1.0915 1.0817 1.0501 1.0789 1.0883 1.0805 1.0798 1.0824 1.0912 1.0530 1.0857 1.0800 1.0677 1.0709 1.0703 1.0689 1.0580 1.0676 1.0601 1.0803 1.0657 1.0597 1.0699 1.0681 1.0659 1.0602 1.0906 1.0983 1.0720 1.0964 1.0981 1.0735 1.0825 1.0997 1.0965 1.0963 1.0909 1.1010 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0011 0.0032 0.0091 0.0149 0.0222 0.0300 0.0726 0.0606 0.0618 0.0403 0.0607 0.0473 0.1040 0.1770 0.1269 0.1666 0.1599 0.2647 0.3410 0.3554 0.3136 0.4046 0.3464 0.3553 0.5022 0.7765 0.8998 0.5219 0.7989 0.8262 0.7644 1.1110 0.7053 1.1939 0.8116 0.9239 1.1108 1.2617 1.4139 0.9801 1.4757 1.1742 1.0587 1.1076 0.9900 1.1955 1.5533 1.7355 1.5951 1.2418 1.6758 1.4070 1.7670 1.0835 1.5100 1.4725 1.2303 1.1968 1.3171 2.0478 1.3541 1.2185 1.3593 1.2074 1.2496 1.3587 1.3767 1.4580 1.4232 1.5394 1.5497 1.6146 1.7602 1.7104 1.5474 1.6605 1.3555 1.4260 1.3561 1.3522 1.3201 1.3600 1.3727 1.3675 1.3707 1.3779 1.3976 1.3505 1.3979 1.3974 1.3912 4.9491 4.9823 5.0386 5.0167 5.0915 5.1005 5.4236 5.4700 5.4551 5.5340 5.5306 5.5247 5.5262 5.8186 5.8822 5.7508 5.8845 5.9197 5.7907 5.8479 5.9633 5.9583 5.9669 5.9437 6.1424 6.1722</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.4736 0.0469 0.1154 0.2806 0.6145 0.5769 1.6960 0.4891 0.6999 1.0141 0.4474 1.4294 0.7981 4.2076 0.4068 6.0736 2.7311 0.2948 0.9144 4.2972 0.9958 0.5715 0.5833 1.2257 0.2694 0.9487 3.6241 1.6352 14.6134 8.9073 5.5658 5.5049 2.7716 1.2187 2.9189 12.6322 12.3962 2.5842 27.1230 19.8318 2.4655 30.4633 23.0772 8.7670 8.0951 7.6848 1.9838 0.8483 10.0533 7.8284 11.1716 1.7930 10.8463 4.5720 6.0338 6.3673 0.7384 1.9760 4.9290 11.2986 5.8480 0.7020 5.2909 9.8149 6.8986 1.6779 12.2322 0.2955 1.3564 0.4027 0.5572 0.3264 1.4596 0.1300 1.3869 1.6990 2.8575 2.6315 4.8152 0.3814 17.7451 6.9090 6.1419 8.4901 23.0998 9.1491 3.5973 9.4808 8.3976 5.8093 18.4591 44.3927 92.8350 102.6632 50.4070 131.1735 247.8591 15.1536 29.7684 7.1200 59.6754 32.7167 33.4983 63.8383 0.6299 76.0950 37.3562 47.7829 69.6892 67.0702 3.1394 29.6409 48.7539 141.3838 41.9416 32.9638 49.0523</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">7 7 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 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26N2/c1-14(2)9-10-15-8-7-12-5-3-4-6-13(12)11-15/h12-13H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,6,7,5,11,13,12,8,3,4,2,1/E:(1,2)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s4;s6;s7s9;s1s5;s1;s2s12;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s10;s10;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
