<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.45778"
                        y3="0.04353"
                        z3="0.05615"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.96879"
                        y3="0.47148"
                        z3="-0.10299"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.79786"
                        y3="0.4890"
                        z3="1.20548"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.26721"
                        y3="1.04455"
                        z3="0.82368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.60749"
                        y3="-1.33527"
                        z3="0.62084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.27044"
                        y3="0.77398"
                        z3="0.88969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.57728"
                        y3="2.27175"
                        z3="-0.07186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.91744"
                        y3="-1.97118"
                        z3="0.08644"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62759"
                        y3="-0.38707"
                        z3="-1.15861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.85908"
                        y3="-0.30934"
                        z3="-0.02837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92451"
                        y3="-0.70561"
                        z3="-1.13373"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58205"
                        y3="1.90821"
                        z3="-1.16904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10414"
                        y3="3.42313"
                        z3="0.79435"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78817"
                        y3="-2.32594"
                        z3="-1.39842"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26203"
                        y3="-3.21478"
                        z3="0.91692"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.93421"
                        y3="1.52431"
                        z3="-0.51248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.70995"
                        y3="-0.48142"
                        z3="1.72733"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.39843"
                        y3="1.25015"
                        z3="1.89823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76621"
                        y3="1.37284"
                        z3="1.75867"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.22373"
                        y3="0.56977"
                        z3="1.13335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.60621"
                        y3="-1.34486"
                        z3="1.73076"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.25704"
                        y3="-1.95902"
                        z3="0.30572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.85527"
                        y3="0.83484"
                        z3="1.82567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.36449"
                        y3="1.76428"
                        z3="0.40329"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.62489"
                        y3="2.60231"
                        z3="-0.56194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74662"
                        y3="-1.22752"
                        z3="0.19756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.96527"
                        y3="-0.70657"
                        z3="-1.96376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.10461"
                        y3="-1.21411"
                        z3="0.56707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.81988"
                        y3="0.0436"
                        z3="-0.45297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.37991"
                        y3="-1.29819"
                        z3="-1.92601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.56422"
                        y3="1.65621"
                        z3="-0.75803"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71734"
                        y3="2.72937"
                        z3="-1.87842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.23001"
                        y3="1.03093"
                        z3="-1.7307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.01846"
                        y3="3.1439"
                        z3="1.32857"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.34524"
                        y3="4.29705"
                        z3="0.17892"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.36747"
                        y3="3.74068"
                        z3="1.53871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.02544"
                        y3="-3.09123"
                        z3="-1.57104"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.73258"
                        y3="-2.69735"
                        z3="-1.80599"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.49764"
                        y3="-1.43756"
                        z3="-1.9761"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.46753"
                        y3="-3.96701"
                        z3="0.86927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.17804"
                        y3="-3.68996"
                        z3="0.54903"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.42266"
                        y3="-2.96679"
                        z3="1.97055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
               </bondArray>
               <formula concise="C14H27N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;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-22412.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=000258793.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 4 5 3 9 16 6 17 18 7 19 20 8 21 22 10 23 24 12 13 25 14 15 26 11 27 11 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4978 1.4988 1.4975 1.5491 1.5118 1.1302 1.5328 1.1053 1.104 1.5505 1.1104 1.1119 1.5511 1.11 1.1117 1.5372 1.1053 1.1073 1.5315 1.5341 1.1209 1.5321 1.5346 1.1193 1.3357 1.0904 1.5008 1.1106 1.1081 1.0892 1.0941 1.0935 1.0996 1.0951 1.0957 1.0944 1.0942 1.0936 1.0988 1.0952 1.0955 1.0943</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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 4 1 1 1 3 3 9 2 2 2 6 6 17 1 1 1 7 7 19 1 1 1 8 8 21 3 3 3 10 10 23 4 4 4 12 12 13 5 5 5 14 14 15 2 2 11 6 6 6 11 11 28 9 9 10 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 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 10 10 10 10 10 10 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="81">4 5 5 3 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 14 15 26 15 26 26 11 27 27 11 28 29 28 29 29 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">112.2061 113.4754 111.5839 115.0375 109.0845 105.9923 111.2843 108.1726 106.8203 110.0141 110.2606 110.1319 109.6882 110.4066 106.2767 109.9282 112.6437 108.7859 110.0333 109.0745 106.2526 109.3903 112.6396 109.3899 109.9951 109.2129 106.1237 111.0946 110.1264 109.7779 109.9937 109.597 106.1285 110.9218 109.6681 108.4219 110.9368 108.313 108.5009 110.9514 109.5982 108.6036 110.8419 108.2132 108.5616 123.0624 114.6645 122.2519 112.7994 109.7907 109.6577 108.5087 109.9873 105.8559 123.7386 121.479 114.7751 111.9926 111.5705 110.1991 107.7933 107.1896 107.9011 111.7649 110.9177 111.7555 107.0753 107.7096 107.3806 111.9418 111.5285 110.1591 107.797 107.3518 107.8774 111.7261 110.9476 111.7393 107.1003 107.7014 107.3914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 9 9 9 16 16 16 1 1 3 3 16 16 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 25 5 5 5 15 15 15 26 26 26 5 5 5 14 14 14 26 26 26 2 2 27 27 6 6 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 9 16 3 9 16 7 19 20 7 19 20 8 21 22 8 21 22 6 17 18 6 17 18 6 17 18 11 27 11 27 11 27 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 14 15 26 14 15 26 14 15 26 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 10 30 10 30 9 30 9 30 9 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">68.2367 -165.9212 -51.2327 -59.3873 66.4547 -178.8567 74.9605 -48.1367 -165.6664 -156.4156 80.4872 -37.0425 -150.4426 86.9037 -30.8571 81.6108 -41.0429 -158.8037 173.1086 52.0003 -64.9694 48.41 -72.6983 170.332 -68.6378 170.2539 53.2842 -148.6339 33.008 -20.6538 160.9882 97.2145 -81.1436 -60.576 177.305 60.806 60.8748 -61.2442 -177.7432 177.6653 55.5464 -60.9527 70.522 -166.5963 -48.287 -164.8606 -41.979 76.3304 -48.6747 74.207 -167.4837 71.5067 -165.7595 -47.3105 -164.2764 -41.5427 76.9064 -48.1877 74.5461 -167.0049 42.4048 -78.7417 165.3534 164.6008 43.4543 -72.4506 -79.0831 159.7705 43.8655 65.9131 -173.153 -53.3097 -56.2322 64.7018 -175.455 -175.2123 -54.2783 65.565 -59.6881 -179.0996 61.1087 63.1848 -56.2267 -176.0185 -177.9483 62.6402 -57.1516 63.8914 -175.2352 -55.4756 -58.1197 62.7537 -177.4867 -177.0563 -56.1829 63.5767 -59.7979 -179.2353 60.9497 63.0008 -56.4366 -176.2516 -178.273 62.2896 -57.5254 3.1377 -177.8938 -178.6267 0.3418 -13.9543 167.0146 107.9184 -71.1127 -136.7188 44.2501</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 51117 LenC2= 9794 LenP2D= 31738.</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= 204 RedAO= T EigKep= 1.81D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 8 out of a maximum of 248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00244 0.00274 0.00305 0.00322 0.00335 0.00350 0.00476 0.00559 0.00570 0.00612 0.00975 0.01108 0.01300 0.01561 0.01777 0.02998 0.03087 0.03548 0.03614 0.03993 0.04163 0.04314 0.04610 0.04679 0.04784 0.04842 0.04861 0.05096 0.05184 0.05380 0.05400 0.05407 0.05429 0.05441 0.05515 0.05519 0.05546 0.05579 0.05623 0.05670 0.05946 0.06701 0.07799 0.07896 0.08044 0.09165 0.09358 0.09493 0.10021 0.12049 0.12913 0.13061 0.14224 0.14693 0.15936 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16018 0.16073 0.16150 0.16624 0.16742 0.16834 0.17063 0.18531 0.19093 0.19503 0.19759 0.21605 0.23150 0.24486 0.25997 0.27508 0.27692 0.28010 0.28056 0.29049 0.29060 0.29264 0.29541 0.30436 0.30742 0.31263 0.31541 0.31710 0.32344 0.32425 0.32453 0.32528 0.32577 0.32762 0.32797 0.32893 0.33095 0.33097 0.33222 0.33257 0.33778 0.34084 0.34150 0.34198 0.34218 0.34272 0.34283 0.34324 0.34339 0.34347 0.34412 0.34534 0.34778 0.34856 0.35214 0.56331</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77062425D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00241163 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">2.82852 2.80439 2.80650 2.94732 2.87819 2.10041 2.92306 2.09387 2.09143 2.93474 2.11465 2.09304 2.93596 2.11433 2.09364 2.92604 2.09199 2.09562 2.91776 2.92336 2.09815 2.91856 2.92273 2.09862 2.56865 2.07581 2.87174 2.10021 2.09504 2.07783 2.09400 2.08993 2.08629 2.09324 2.08929 2.09166 2.09374 2.09001 2.08674 2.09306 2.08932 2.09144 1.98741 2.00016 1.98492 2.01211 1.92670 1.84258 1.92583 1.87561 1.87348 1.93010 1.90547 1.92572 1.90519 1.92461 1.87163 1.99459 1.95285 1.88175 1.89698 1.87913 1.85164 1.98187 1.95015 1.88360 1.89639 1.88412 1.86283 1.93783 1.92941 1.90375 1.92236 1.90405 1.86474 1.94203 1.91688 1.89114 1.94501 1.88468 1.88203 1.94062 1.92040 1.88624 1.94334 1.88407 1.88711 2.16497 2.01252 2.10563 1.95085 1.92042 1.92318 1.90805 1.91472 1.84355 2.15478 2.08207 2.04632 1.93026 1.94238 1.92282 1.88163 1.88652 1.89873 1.93230 1.93798 1.94771 1.87794 1.88131 1.88394 1.93018 1.94273 1.92304 1.88336 1.88769 1.89534 1.93281 1.93724 1.94677 1.87822 1.88138 1.88482 1.27217 -2.81439 -0.79497 -1.05537 1.14126 -3.12251 1.32667 -0.83864 -2.86825 -2.62179 1.49609 -0.53352 -2.56989 1.56081 -0.48200 1.38459 -0.76789 -2.81070 3.02168 0.92521 -1.12748 0.82461 -1.27186 2.95863 -1.21286 2.97385 0.92116 -2.54015 0.61333 -0.29573 2.85775 1.74306 -1.38664 -1.09148 3.05272 1.00729 1.00516 -1.13382 3.10393 3.05703 0.91805 -1.12738 1.10980 -3.01138 -0.95964 -2.97847 -0.81647 1.23527 -0.97993 1.18206 -3.04938 1.16561 -2.95620 -0.89922 -2.93595 -0.77457 1.28240 -0.92198 1.23939 -2.98682 0.76247 -1.36094 2.89632 2.90554 0.78212 -1.24381 -1.33612 2.82365 0.79773 1.15969 -3.03244 -0.92482 -0.98625 1.10481 -3.07076 -3.05017 -0.95911 1.14850 -1.06880 3.12949 1.02675 1.09146 -0.99343 -3.09618 -3.12621 1.07208 -1.03066 1.15864 -3.03113 -0.92740 -0.98963 1.10379 -3.07568 -3.05840 -0.96498 1.13874 -1.05564 -3.14074 1.03972 1.10415 -0.98095 -3.08368 -3.11208 1.08600 -1.01672 -0.00769 3.13880 3.12141 -0.01529 -0.22681 2.90999 1.90372 -1.24267 -2.36549 0.77131</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="238">2.82857 2.80453 2.80657 2.94736 2.87819 2.10041 2.92292 2.09390 2.09145 2.93475 2.11460 2.09304 2.93592 2.11434 2.09366 2.92596 2.09200 2.09562 2.91779 2.92314 2.09817 2.91855 2.92252 2.09866 2.56858 2.07582 2.87172 2.10024 2.09502 2.07783 2.09404 2.08999 2.08628 2.09326 2.08929 2.09167 2.09376 2.09006 2.08677 2.09310 2.08932 2.09145 1.98773 2.00021 1.98508 2.01215 1.92660 1.84283 1.92577 1.87574 1.87323 1.93010 1.90551 1.92569 1.90525 1.92447 1.87170 1.99441 1.95286 1.88190 1.89702 1.87916 1.85162 1.98162 1.95015 1.88366 1.89634 1.88428 1.86293 1.93779 1.92937 1.90379 1.92228 1.90409 1.86483 1.94189 1.91685 1.89125 1.94499 1.88479 1.88202 1.94047 1.92037 1.88628 1.94339 1.88404 1.88723 2.16494 2.01255 2.10564 1.95087 1.92042 1.92319 1.90793 1.91473 1.84363 2.15478 2.08209 2.04631 1.93031 1.94251 1.92266 1.88157 1.88659 1.89870 1.93224 1.93792 1.94771 1.87797 1.88134 1.88401 1.93024 1.94279 1.92298 1.88335 1.88774 1.89524 1.93286 1.93714 1.94671 1.87827 1.88139 1.88489 1.27546 -2.81124 -0.79204 -1.05272 1.14377 -3.12021 1.32721 -0.83802 -2.86770 -2.62067 1.49728 -0.53239 -2.56971 1.56125 -0.48172 1.38406 -0.76816 -2.81113 3.02170 0.92512 -1.12767 0.82479 -1.27179 2.95861 -1.21242 2.97419 0.92140 -2.54031 0.61327 -0.29597 2.85761 1.74280 -1.38681 -1.09156 3.05280 1.00726 1.00517 -1.13366 3.10399 3.05708 0.91825 -1.12728 1.11002 -3.01132 -0.95954 -2.97834 -0.81649 1.23528 -0.97981 1.18205 -3.04937 1.16443 -2.95743 -0.90030 -2.93735 -0.77602 1.28111 -0.92320 1.23812 -2.98793 0.76252 -1.36075 2.89641 2.90545 0.78218 -1.24386 -1.33612 2.82380 0.79776 1.15994 -3.03214 -0.92458 -0.98584 1.10526 -3.07037 -3.04981 -0.95870 1.14885 -1.06829 3.13004 1.02725 1.09175 -0.99311 -3.09590 -3.12581 1.07252 -1.03027 1.15865 -3.03105 -0.92746 -0.98951 1.10397 -3.07563 -3.05845 -0.96497 1.13862 -1.05494 -3.14007 1.04042 1.10468 -0.98045 -3.08315 -3.11148 1.08657 -1.01613 -0.00744 3.13894 3.12156 -0.01525 -0.22694 2.90997 1.90352 -1.24276 -2.36565 0.77125</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000082 0.000016 0.009552 0.002411</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">-4.113171e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 4 5 3 9 16 6 17 18 7 19 20 8 21 22 10 23 24 12 13 25 14 15 26 11 27 11 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4968 1.484 1.4851 1.5597 1.5231 1.1115 1.5468 1.108 1.1067 1.553 1.119 1.1076 1.5536 1.1189 1.1079 1.5484 1.107 1.109 1.544 1.547 1.1103 1.5444 1.5466 1.1105 1.3593 1.0985 1.5197 1.1114 1.1086 1.0995 1.1081 1.1059 1.104 1.1077 1.1056 1.1069 1.108 1.106 1.1043 1.1076 1.1056 1.1067</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 4 1 1 1 3 3 9 2 2 2 6 6 17 1 1 1 7 7 19 1 1 1 8 8 21 3 3 3 10 10 23 4 4 4 12 12 13 5 5 5 14 14 15 2 2 11 6 6 6 11 11 28 9 9 10 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 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 10 10 10 10 10 10 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="81">4 5 5 3 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 14 15 26 15 26 26 11 27 27 11 28 29 28 29 29 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">113.87 114.6008 113.7274 115.2856 110.3919 105.5721 110.3421 107.4648 107.3425 110.5868 109.1756 110.3354 109.1591 110.2718 107.2365 114.2815 111.8903 107.8166 108.6887 107.6665 106.0914 113.5528 111.7356 107.9223 108.655 107.9518 106.7325 111.0295 110.5471 109.077 110.1431 109.0938 106.8417 111.2701 109.8291 108.3545 111.4409 107.9842 107.8324 111.1891 110.0309 108.0735 111.3449 107.9495 108.1232 124.0439 115.309 120.6436 111.7755 110.0318 110.19 109.3235 109.7055 105.6276 123.4596 119.2941 117.2457 110.596 111.2901 110.1694 107.8094 108.0898 108.7893 110.7126 111.0382 111.5957 107.5978 107.7912 107.9415 110.5911 111.3101 110.1819 107.9088 108.1567 108.5951 110.7421 110.9955 111.5416 107.6143 107.7953 107.9924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 9 9 9 16 16 16 1 1 3 3 16 16 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 12 12 12 25 25 25 5 5 5 15 15 15 26 26 26 5 5 5 14 14 14 26 26 26 2 2 27 27 6 6 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 9 16 3 9 16 7 19 20 7 19 20 8 21 22 8 21 22 6 17 18 6 17 18 6 17 18 11 27 11 27 11 27 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 14 15 26 14 15 26 14 15 26 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 10 30 10 30 9 30 9 30 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">72.8901 -161.2526 -45.5484 -60.4681 65.3892 -178.9066 76.0125 -48.0503 -164.3386 -150.2173 85.7199 -30.5684 -147.244 89.4281 -27.6166 79.3313 -43.9966 -161.0413 173.1296 53.0106 -64.6 47.2467 -72.8723 169.5171 -69.4918 170.3893 52.7786 -145.5397 35.1414 -16.9442 163.7369 99.8702 -79.4487 -62.5372 174.908 57.7132 57.5917 -64.9631 177.8421 175.1552 52.6004 -64.5944 63.5871 -172.5396 -54.9833 -170.6538 -46.7804 70.7758 -56.1461 67.7273 -174.7164 66.7848 -169.3776 -51.5216 -168.2173 -44.3797 73.4763 -52.8258 71.0118 -171.1323 43.6865 -77.9764 165.9468 166.4749 44.812 -71.2649 -76.5539 161.7832 45.7063 66.4454 -173.7457 -52.9884 -56.5079 63.301 -175.9417 -174.7621 -54.9532 65.8041 -61.2379 179.3068 58.8282 62.5358 -56.9196 -177.3981 -179.1189 61.4258 -59.0527 66.3854 -173.6707 -53.1364 -56.7014 63.2425 -176.2232 -175.2334 -55.2895 65.2448 -60.4838 -179.9514 59.5713 63.2632 -56.2044 -176.6817 -178.3091 62.2234 -58.2539 -0.4405 179.8397 178.8438 -0.8759 -12.9951 166.73 109.0753 -71.1996 -135.5324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.457775"
                                 y3="0.043528"
                                 z3="0.056148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.968789"
                                 y3="0.471483"
                                 z3="-0.102985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.797856"
                                 y3="0.488998"
                                 z3="1.205482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.267208"
                                 y3="1.044554"
                                 z3="0.823676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.607485"
                                 y3="-1.335265"
                                 z3="0.620837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.27044"
                                 y3="0.773984"
                                 z3="0.889694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.577276"
                                 y3="2.271749"
                                 z3="-0.071861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.917435"
                                 y3="-1.971184"
                                 z3="0.086435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.627586"
                                 y3="-0.387069"
                                 z3="-1.158612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.859083"
                                 y3="-0.309337"
                                 z3="-0.028371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.924514"
                                 y3="-0.705605"
                                 z3="-1.133731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.582048"
                                 y3="1.908206"
                                 z3="-1.169041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.104139"
                                 y3="3.423126"
                                 z3="0.794346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.788166"
                                 y3="-2.32594"
                                 z3="-1.398415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.26203"
                                 y3="-3.21478"
                                 z3="0.916923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.934208"
                                 y3="1.524311"
                                 z3="-0.512478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.709954"
                                 y3="-0.481415"
                                 z3="1.727328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.398431"
                                 y3="1.250152"
                                 z3="1.898232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.766211"
                                 y3="1.372837"
                                 z3="1.758671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.223726"
                                 y3="0.56977"
                                 z3="1.133349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.606211"
                                 y3="-1.344864"
                                 z3="1.73076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.257042"
                                 y3="-1.959017"
                                 z3="0.305719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.855269"
                                 y3="0.834835"
                                 z3="1.825672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.364485"
                                 y3="1.764284"
                                 z3="0.403286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.624888"
                                 y3="2.602311"
                                 z3="-0.561935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.746616"
                                 y3="-1.22752"
                                 z3="0.197561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.965271"
                                 y3="-0.706566"
                                 z3="-1.963763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.104613"
                                 y3="-1.214114"
                                 z3="0.567072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.819879"
                                 y3="0.043604"
                                 z3="-0.452972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.379913"
                                 y3="-1.298194"
                                 z3="-1.926006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.56422"
                                 y3="1.656206"
                                 z3="-0.758025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.717338"
                                 y3="2.729368"
                                 z3="-1.878417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.230008"
                                 y3="1.030928"
                                 z3="-1.730701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.018459"
                                 y3="3.143904"
                                 z3="1.328566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.345239"
                                 y3="4.297051"
                                 z3="0.178922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.367466"
                                 y3="3.740679"
                                 z3="1.538714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.025443"
                                 y3="-3.091233"
                                 z3="-1.571037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.732583"
                                 y3="-2.69735"
                                 z3="-1.805985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.497641"
                                 y3="-1.437555"
                                 z3="-1.976099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.467529"
                                 y3="-3.967012"
                                 z3="0.869265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.178037"
                                 y3="-3.68996"
                                 z3="0.549034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.422655"
                                 y3="-2.966789"
                                 z3="1.970545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;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="903">0.000000 1.497850 0.000000 2.570464 1.549111 0.000000 1.498778 2.487327 3.138317 0.000000 1.497450 2.504575 3.074965 2.477886 0.000000 3.889467 2.524780 1.532789 4.546187 4.422614 0.000000 2.496926 3.118393 4.025087 1.550528 3.798799 5.164130 0.000000 2.488089 3.785867 4.594361 3.171907 1.551112 5.924122 4.259489 0.000000 2.451487 1.511778 2.526940 3.789306 3.010159 2.870988 4.303659 4.077590 0.000000 4.332080 2.994837 2.531480 5.370090 4.628631 1.537182 6.018131 6.011911 2.502612 0.000000 3.662907 2.504563 2.858033 4.946214 3.993745 2.530434 5.500756 5.151210 1.335704 1.500756 0.000000 3.080690 3.976065 5.180354 2.538823 4.197936 6.306859 1.531514 4.131295 4.794728 6.907010 6.095529 0.000000 3.831075 4.354341 4.899358 2.521690 4.991229 5.992758 1.534134 5.443765 5.679560 7.082949 6.786107 2.525523 0.000000 3.082219 4.135761 5.250115 4.070542 2.540241 6.358810 4.789881 1.532104 3.934983 6.151027 4.990481 4.314030 6.161152 0.000000 3.822675 5.006689 5.503082 4.374962 2.521460 6.820499 5.616812 1.534597 5.237643 6.841287 6.115667 5.540636 6.640915 2.524950 0.000000 2.110372 1.130189 2.183838 2.619486 3.440697 2.826138 2.657134 4.550720 2.133456 3.485903 3.052835 3.597570 3.813770 4.797983 5.892207 0.000000 2.787016 2.192575 1.105329 3.465352 2.706272 2.170892 4.650040 4.250870 2.888656 2.780440 3.116260 5.702677 5.537436 5.040772 4.889243 3.105068 0.000000 2.880055 2.189929 1.103992 2.881418 3.512808 2.179060 3.712110 4.965338 3.475241 3.492651 3.917488 5.068078 4.267127 5.814698 5.856412 2.470261 1.767648 0.000000 2.181921 2.699709 2.767965 1.110398 2.941713 4.172325 2.194702 3.912054 4.163901 5.236084 5.129070 3.486457 2.631285 4.969158 4.898188 2.841212 3.093643 2.172603 0.000000 2.134450 3.424958 4.023040 1.111865 2.550306 5.503356 2.183383 2.765193 4.582710 6.254837 5.768068 2.687156 2.875911 3.871005 3.790927 3.686793 4.114807 3.764039 1.777722 0.000000 2.180365 3.023634 3.068958 2.639893 1.109965 4.497258 4.155996 2.194400 3.775671 4.909756 4.591294 4.784897 5.084721 3.485866 2.626909 3.954387 2.471877 3.283404 2.722550 2.576641 0.000000 2.140896 2.565337 3.029267 3.407793 1.111653 4.109853 4.626734 2.185540 2.548269 3.975897 3.280010 5.019040 5.897575 2.687300 2.880319 3.641644 2.513013 3.760004 3.776158 3.637849 1.775706 0.000000 4.728608 3.490488 2.176508 5.223768 5.106578 1.105343 5.931096 6.650023 3.919384 2.178674 3.463716 7.180493 6.578558 7.227281 7.392331 3.804592 2.518841 2.492751 4.653172 6.124031 4.966377 4.802406 0.000000 4.206088 2.768936 2.173522 4.706094 5.042924 1.107308 4.990420 6.477098 3.175636 2.175054 2.942167 6.152575 5.728048 6.820988 7.530775 2.608152 3.087673 2.522809 4.364968 5.760899 5.214922 4.850638 1.768594 0.000000 2.637674 2.700161 3.668725 2.181536 4.111418 4.541320 1.120931 4.796657 3.790258 5.372930 4.885439 2.163524 2.168276 5.132307 6.221399 1.896130 4.494617 3.460430 2.629979 3.092167 4.564755 4.726133 5.375541 4.189157 0.000000 2.621899 4.096483 4.961307 2.782623 2.183267 6.378874 3.699301 1.119342 4.656093 6.673033 5.848628 3.424538 4.732593 2.161549 2.168296 4.650290 4.770522 5.119820 3.622282 2.092693 2.635489 3.093339 7.105557 6.807259 4.443666 0.000000 2.582197 2.202341 3.488078 3.977461 3.090143 3.955762 4.349046 3.756669 1.090416 3.503952 2.127813 4.477956 5.838048 3.243980 5.000496 2.661579 3.772187 4.351020 4.602006 4.625023 4.065277 2.687149 5.008775 4.179025 3.929681 4.326756 0.000000 4.760052 3.622652 2.937565 5.833000 4.713962 2.180014 6.696517 6.088450 3.130120 1.110612 2.131653 7.581188 7.752693 6.310637 6.682754 4.326184 2.759970 3.894614 5.642442 6.599302 4.854187 3.927721 2.417527 3.073348 6.181257 6.861199 4.064259 0.000000 5.302154 3.890561 3.475841 6.299552 5.701809 2.176458 6.784797 7.052782 3.297596 1.108144 2.148757 7.666682 7.805062 7.083421 7.914993 4.158662 3.834187 4.323219 6.153261 7.239174 6.011571 5.040395 2.597833 2.410827 6.017004 7.700052 4.207523 1.770297 0.000000 4.522942 3.502668 3.937407 5.885996 4.731504 3.497724 6.384048 5.706552 2.118889 2.192820 1.089151 6.811679 7.730848 5.295626 6.602050 3.993253 4.099115 5.004511 6.156427 6.652046 5.409556 3.894818 4.341758 3.847676 5.754395 6.484511 2.486352 2.597633 2.458405 0.000000 3.593551 4.730837 5.828344 2.855199 4.426335 7.085610 2.190356 4.072220 5.593773 7.713701 6.915416 1.094121 2.768339 4.407035 5.312970 4.507055 6.209937 5.643446 3.773978 2.560188 4.893903 5.366883 7.899301 7.026185 3.094065 3.146029 5.249075 8.294915 8.543223 7.636337 0.000000 4.007730 4.673086 5.909033 3.498969 5.217182 6.880367 2.184674 5.157100 5.395245 7.477012 6.647111 1.093538 2.828600 5.162354 6.584385 4.080654 6.550682 5.778470 4.344592 3.738750 5.838012 5.966434 7.778733 6.567049 2.475402 4.468501 5.037314 8.250484 8.127414 7.307530 1.767530 0.000000 2.703442 3.632457 5.013836 2.729837 3.709607 6.098149 2.171968 3.523118 4.149582 6.463069 5.471839 1.099550 3.480563 3.402088 5.003696 3.426333 5.456047 5.136417 3.799384 2.900946 4.501424 4.390011 7.051017 6.032418 2.532127 3.014244 3.644587 7.102633 7.232448 6.077349 1.765557 1.773135 0.000000 4.217639 5.008924 5.500960 2.780119 5.135818 6.734937 2.190630 5.377664 6.343466 7.814521 7.496703 2.820540 1.095142 6.234520 6.416736 4.651462 5.971586 4.839394 2.897290 2.701088 5.111726 6.149384 7.268222 6.595564 3.097822 4.523541 6.444816 8.385127 8.615409 8.441779 2.620107 3.247654 3.800715 0.000000 4.655110 5.069243 5.720169 3.486631 5.910843 6.667312 2.180483 6.283497 6.285962 7.730161 7.383761 2.753119 1.095728 6.830983 7.548455 4.349815 6.455687 5.123933 3.679669 3.849457 6.104394 6.776897 7.290063 6.250296 2.525989 5.539164 6.370774 8.492596 8.356436 8.277370 3.055789 2.613184 3.785168 1.762003 0.000000 4.085886 4.340611 4.550136 2.791133 5.213950 5.543706 2.189915 5.919203 5.769247 6.795234 6.732941 3.487851 1.094354 6.753339 7.040261 3.797022 5.228017 3.739273 2.452869 3.309406 5.145788 6.053581 5.983580 5.252304 2.502005 5.327640 6.122662 7.445650 7.477862 7.741585 3.800759 3.810733 4.333106 1.768073 1.764830 0.000000 3.577248 4.338788 5.338364 4.785168 2.839441 6.280900 5.595858 2.190291 3.810664 5.829010 4.635150 5.251572 7.013950 1.094175 2.781071 5.124844 5.017246 6.062888 5.575130 4.706647 3.758647 2.539467 7.125517 6.837065 5.796134 3.092540 3.131104 5.866222 6.726445 4.769502 5.444681 6.069299 4.297520 7.159382 7.706553 7.514157 0.000000 4.019291 5.161576 6.304492 4.802529 3.501540 7.439968 5.388308 2.184728 4.976702 7.232743 6.035041 4.651828 6.679588 1.093610 2.811295 5.739420 6.093505 6.809499 5.756719 4.424104 4.342723 3.733937 8.310539 7.871550 5.837503 2.484913 4.202647 7.387736 8.147586 6.271734 4.554480 5.427223 3.762752 6.635313 7.280902 7.382328 1.767674 0.000000 2.721205 3.638167 4.969342 3.748694 2.747165 5.986507 4.170300 2.171413 3.396888 5.810423 4.560788 3.608517 5.627559 1.098795 3.480287 4.102283 4.991817 5.533664 4.730941 3.771634 3.813665 2.925325 6.947724 6.289159 4.368303 2.515721 2.569131 6.156533 6.665194 4.879802 3.914819 4.342862 2.586501 5.850082 6.184516 6.259789 1.766833 1.772316 0.000000 4.214878 5.155691 5.534601 5.015775 2.779835 6.702672 6.310301 2.190563 5.148593 6.523583 5.825703 6.317834 7.417885 2.817499 1.095151 6.150787 4.793960 6.040803 5.458652 4.606947 2.891315 2.706247 7.232194 7.510875 6.776015 3.097106 4.957325 6.222422 7.573959 6.199502 6.218100 7.345290 5.685121 7.292562 8.339166 7.737356 2.630115 3.220150 3.807250 0.000000 4.645610 5.910914 6.531013 5.112956 3.486758 7.850204 6.204025 2.181125 6.076114 7.828350 6.998514 5.886123 7.197877 2.754061 1.095540 6.725027 5.964528 6.867976 5.736902 4.404252 3.675628 3.854236 8.459963 8.519074 6.880806 2.524533 5.690500 7.692017 8.883140 7.406286 5.517158 6.878411 5.327545 6.880031 8.038836 7.711811 3.080071 2.594189 3.778009 1.762142 0.000000 4.072797 5.255771 5.508221 4.329115 2.788983 6.897315 5.685804 2.190056 5.731582 7.107598 6.583441 5.800688 6.505068 3.487572 1.094267 6.132203 4.828529 5.691091 4.649844 3.639742 2.446959 3.311801 7.340685 7.637430 6.376543 2.504692 5.662635 6.902669 8.209153 7.185897 5.488201 6.880956 5.451429 6.173143 7.481930 6.803678 3.809264 3.798793 4.332460 1.767917 1.764730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5889463 0.4310640 0.3015904</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.89043 -9.88894 -9.88851 -9.88699 -9.88311 -9.88203 -9.87161 -9.86933 -9.86327 -9.86214 -0.82662 -0.74785 -0.71922 -0.70459 -0.66734 -0.65496 -0.60986 -0.60587 -0.60343 -0.57600 -0.53742 -0.52506 -0.49679 -0.48582 -0.45523 -0.43934 -0.41395 -0.40798 -0.40172 -0.38994 -0.38253 -0.37619 -0.36622 -0.36095 -0.35191 -0.34605 -0.34291 -0.33718 -0.32961 -0.32789 -0.31734 -0.31394 -0.30824 -0.29012 -0.28583 -0.28099 -0.27884 -0.27508 -0.27362 -0.26646 -0.26125 -0.25754 -0.20604 -0.15236</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.00718 0.08258 0.08738 0.09251 0.09678 0.10337 0.10588 0.10767 0.11734 0.12481 0.12710 0.13034 0.13603 0.13700 0.14800 0.14949 0.15845 0.16088 0.16926 0.17143 0.17191 0.17570 0.18206 0.18612 0.18808 0.19154 0.19852 0.20513 0.20711 0.21073 0.21455 0.21523 0.22048 0.22295 0.22927 0.23310 0.24187 0.24730 0.26027 0.26436 0.27424 0.28219 0.28918 0.29636 0.29799 0.30002 0.30714 0.32243 0.32731 0.33290 0.33778 0.34241 0.34797 0.35442 0.35932 0.36160 0.36522 0.38056 0.38330 0.38854 0.40314 0.40710 0.41580 0.42275 0.43867 0.44268 0.45343 0.46298 0.47560 0.48001 0.48667 0.49237 0.51862 0.52372 0.53080 0.53646 0.55011 0.57481 0.58870 0.59910 0.62642 0.65255 0.67752 0.70157 0.71146 0.75571 0.84265 0.85228 0.86468 0.89351 0.91424 0.93517 0.94466 0.95045 0.96335 0.97609 0.98296 1.00210 1.01227 1.02472 1.03556 1.04333 1.06120 1.07526 1.07800 1.09119 1.10041 1.10781 1.11575 1.13801 1.14226 1.15094 1.15737 1.17142 1.18189 1.20659 1.22312 1.23742 1.25635 1.27248 1.29841 1.31604 1.32721 1.36197 1.39497 1.40841 1.42256 1.47744 1.53011 1.59470 22.42159 22.51123 22.53248 22.56809 22.61161 22.63995 22.65242 22.65676 22.67269 22.68158 22.68847 22.69642 22.70447 22.75968 31.58576</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.15946 0.83076 0.82897 0.81231 0.93681 0.89193 1.16164 0.11827 0.04480 0.35592 1.17436 0.81403 0.73161 0.58552 0.80100 0.91126 0.88057 0.01207 0.11769 0.03547 1.17425 0.81422 0.72184 0.62651 0.86725 0.92040 0.88596 0.06654 0.22055 0.14277 1.17436 0.81410 0.73124 0.64932 0.89137 0.85478 0.87522 0.16046 0.07003 0.14778 1.17436 0.81413 0.73050 0.65665 0.90925 0.80716 0.90660 0.15137 0.06955 0.15780 1.17428 0.81424 0.72167 0.63041 0.87036 0.89092 0.90258 0.09270 0.15069 0.18055 1.17434 0.81414 0.72761 0.52945 0.88820 0.85769 0.86318 0.11191 0.02959 0.03224 1.17435 0.81410 0.72769 0.53330 0.87405 0.87478 0.85806 0.10577 0.05827 0.00937 1.17441 0.81397 0.75384 0.50490 0.93550 0.79943 0.87109 0.03828 0.18547 0.18173 1.17425 0.81425 0.72575 0.63405 0.90223 0.89343 0.88520 0.17077 0.14643 0.09515 1.17441 0.81414 0.75031 0.51277 0.92465 0.81199 0.86935 0.03394 0.21357 0.09734 1.17423 0.81429 0.72665 0.68087 0.89452 0.92698 0.89825 0.18377 0.23095 0.18772 1.17423 0.81429 0.72601 0.68736 0.91507 0.89748 0.90693 0.22275 0.18391 0.19989 1.17423 0.81429 0.72700 0.67869 0.91864 0.92482 0.87572 0.22642 0.23068 0.14731 1.17423 0.81429 0.72598 0.68587 0.91934 0.89159 0.90835 0.22999 0.17457 0.20580 0.50885 0.29693 0.51611 0.26363 0.51775 0.27657 0.51786 0.29314 0.51478 0.28826 0.51761 0.29389 0.51284 0.26775 0.51575 0.27750 0.51463 0.27991 0.51461 0.29342 0.51428 0.29177 0.51685 0.24067 0.51060 0.27878 0.51301 0.27621 0.52071 0.27149 0.51556 0.28487 0.51666 0.27174 0.51051 0.24401 0.51504 0.27501 0.51506 0.26681 0.51650 0.26963 0.51555 0.28157 0.51668 0.27230 0.51165 0.25325 0.51508 0.27418 0.51527 0.26729 0.51650 0.26937</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7544 0.2170 1.0435</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3058</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.2076 -96.3371 -97.1279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3834 -0.2911 0.4100</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3499 -0.7795 -1.5704 -0.3834 -0.2911 0.4100</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.6983 0.7419 -9.2560 13.0765 -5.9011 -1.3151 10.8709 -2.1495 -7.6710 1.8488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2866.1393 -2122.3755 -670.4648 19.6031 -29.0470 15.4131 -74.9200 -14.5391 -61.3407 -846.4396 -602.8637 -464.8253 -11.6807 6.7530 -2.2517</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="-0.431037"
                                 y3="0.093727"
                                 z3="0.124958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.002222"
                                 y3="0.479915"
                                 z3="-0.067416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.876132"
                                 y3="0.461986"
                                 z3="1.224279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.243655"
                                 y3="1.125934"
                                 z3="0.815253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.63592"
                                 y3="-1.279421"
                                 z3="0.652323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.363505"
                                 y3="0.708047"
                                 z3="0.878128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.632531"
                                 y3="2.335326"
                                 z3="-0.078023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.930375"
                                 y3="-1.959427"
                                 z3="0.127169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.641995"
                                 y3="-0.377585"
                                 z3="-1.151452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.916533"
                                 y3="-0.41825"
                                 z3="-0.029143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.939379"
                                 y3="-0.782704"
                                 z3="-1.134454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.538278"
                                 y3="1.898053"
                                 z3="-1.249513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.309715"
                                 y3="3.427523"
                                 z3="0.783175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.840643"
                                 y3="-2.233973"
                                 z3="-1.390015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.204729"
                                 y3="-3.259234"
                                 z3="0.919213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.981647"
                                 y3="1.52627"
                                 z3="-0.441753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.776077"
                                 y3="-0.525045"
                                 z3="1.717721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.518045"
                                 y3="1.225005"
                                 z3="1.94153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.736642"
                                 y3="1.508892"
                                 z3="1.736393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.181178"
                                 y3="0.645936"
                                 z3="1.157898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.651703"
                                 y3="-1.295583"
                                 z3="1.770952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.227114"
                                 y3="-1.898214"
                                 z3="0.336524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.969508"
                                 y3="0.786074"
                                 z3="1.801271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.456885"
                                 y3="1.67842"
                                 z3="0.349514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.703368"
                                 y3="2.767117"
                                 z3="-0.505765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.779047"
                                 y3="-1.264201"
                                 z3="0.299561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.980382"
                                 y3="-0.652765"
                                 z3="-1.984029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.138372"
                                 y3="-1.322064"
                                 z3="0.578374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.88515"
                                 y3="-0.111395"
                                 z3="-0.472676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.319912"
                                 y3="-1.403726"
                                 z3="-1.958177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.519316"
                                 y3="1.54599"
                                 z3="-0.873357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.724366"
                                 y3="2.735505"
                                 z3="-1.947474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.067072"
                                 y3="1.069228"
                                 z3="-1.806169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.237875"
                                 y3="3.040634"
                                 z3="1.247739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.584098"
                                 y3="4.304423"
                                 z3="0.168262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.644386"
                                 y3="3.775959"
                                 z3="1.596231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.060395"
                                 y3="-2.991071"
                                 z3="-1.60353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.800528"
                                 y3="-2.613474"
                                 z3="-1.787264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.577838"
                                 y3="-1.307282"
                                 z3="-1.929977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.367177"
                                 y3="-3.974403"
                                 z3="0.801674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.12316"
                                 y3="-3.757211"
                                 z3="0.55741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.328321"
                                 y3="-3.057838"
                                 z3="2.000437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;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="903">0.000000 1.496790 0.000000 2.582082 1.559653 0.000000 1.484017 2.498082 3.215774 0.000000 1.485136 2.509342 3.109669 2.486287 0.000000 3.917040 2.553773 1.546818 4.626501 4.471736 0.000000 2.551382 3.222513 4.185225 1.552995 3.820083 5.340659 0.000000 2.542334 3.819474 4.642886 3.234887 1.553644 5.975327 4.309955 0.000000 2.479681 1.523072 2.530573 3.802036 3.042336 2.874264 4.385733 4.110830 0.000000 4.380323 3.049814 2.551297 5.452068 4.683037 1.548394 6.194891 6.048636 2.536682 0.000000 3.703235 2.546635 2.871128 4.994200 4.027662 2.540219 5.633872 5.166321 1.359270 1.519662 0.000000 3.096002 3.992945 5.260128 2.556457 4.163206 6.385453 1.544012 4.140646 4.760549 6.965568 6.099543 0.000000 3.882895 4.514513 5.148815 2.536696 4.997403 6.292058 1.546976 5.439988 5.817013 7.363151 6.996878 2.554082 0.000000 3.114534 4.146847 5.283668 4.063075 2.556105 6.393991 4.758479 1.544434 3.953714 6.188206 5.002009 4.192860 6.082377 0.000000 3.875458 5.023864 5.531182 4.490453 2.540089 6.837122 5.711478 1.546642 5.233434 6.814720 6.067338 5.604661 6.688964 2.552695 0.000000 2.090219 1.111491 2.169901 2.586949 3.418396 2.843383 2.760579 4.577514 2.136445 3.544709 3.105465 3.630505 3.993529 4.796243 5.908153 0.000000 2.791259 2.189866 1.108029 3.557944 2.742606 2.178385 4.798440 4.280782 2.876088 2.764867 3.091046 5.769709 5.761065 5.065483 4.894918 3.082588 0.000000 2.894588 2.203882 1.106739 2.984176 3.545951 2.191755 3.903528 5.032307 3.485713 3.512346 3.938625 5.204758 4.565591 5.860419 5.917143 2.461407 1.783072 0.000000 2.166288 2.708536 2.860919 1.119025 2.993333 4.264877 2.185798 4.005475 4.190031 5.336949 5.196759 3.508984 2.657881 5.000228 5.055500 2.774372 3.232801 2.281729 0.000000 2.105919 3.415113 4.062020 1.107588 2.520006 5.552084 2.163920 2.813045 4.582286 6.302668 5.789300 2.736959 2.809655 3.860273 3.912528 3.652031 4.164669 3.825395 1.779335 0.000000 2.165219 3.044250 3.126956 2.669740 1.118857 4.575322 4.190970 2.185798 3.826776 4.987868 4.647612 4.783480 5.102199 3.505120 2.644479 3.940400 2.547681 3.330206 2.805973 2.546492 0.000000 2.108495 2.533665 3.012958 3.396736 1.107908 4.113744 4.642519 2.168487 2.555049 3.991969 3.280933 4.957272 5.915950 2.714643 2.847062 3.591953 2.488491 3.741262 3.807470 3.598225 1.786915 0.000000 4.759639 3.520016 2.195490 5.316466 5.176516 1.107032 6.108581 6.719302 3.935733 2.191715 3.484353 7.272899 6.887846 7.284425 7.433959 3.808722 2.556786 2.494394 4.761777 6.185831 5.068511 4.832846 0.000000 4.204475 2.763262 2.178005 4.755758 5.058811 1.108953 5.149414 6.504302 3.126322 2.179606 2.920121 6.208632 6.041614 6.811504 7.533848 2.603087 3.090691 2.549353 4.420163 5.788546 5.267417 4.819119 1.779512 0.000000 2.760252 2.886604 3.867881 2.174967 4.209536 4.763863 1.110293 4.924060 3.975776 5.631804 5.125045 2.162250 2.162834 5.204440 6.371935 2.093579 4.682934 3.647197 2.571286 3.074265 4.657429 4.831207 5.575188 4.384572 0.000000 2.718016 4.180264 5.050299 2.887232 2.172019 6.477303 3.796533 1.110541 4.736785 6.756809 5.915119 3.529511 4.739876 2.162343 2.166556 4.741212 4.827699 5.230412 3.731749 2.177801 2.586806 3.072514 7.211224 6.895532 4.605271 0.000000 2.645218 2.226397 3.512588 3.993255 3.155231 3.965227 4.403278 3.825837 1.098471 3.535188 2.139235 4.407625 5.927133 3.288047 5.036609 2.669608 3.788455 4.384645 4.632760 4.642606 4.144490 2.739256 5.033252 4.124671 4.088504 4.440940 0.000000 4.805158 3.674181 2.952585 5.917349 4.775055 2.193541 6.863721 6.118783 3.180603 1.111381 2.159230 7.634656 8.011139 6.360405 6.641064 4.372480 2.741129 3.900239 5.755091 6.644214 4.936371 3.960856 2.442997 3.085402 6.429557 6.923277 4.121500 0.000000 5.353605 3.948545 3.501802 6.383729 5.754313 2.193527 6.972973 7.087060 3.324102 1.108649 2.162090 7.729725 8.115860 7.112182 7.881157 4.233231 3.825609 4.353361 6.253788 7.291455 6.090395 5.054190 2.610495 2.432977 6.286371 7.788789 4.221905 1.768644 0.000000 4.544385 3.534794 3.961492 5.909081 4.741178 3.536399 6.483994 5.676530 2.125836 2.246841 1.099542 6.761830 7.908772 5.257703 6.499534 4.043749 4.082614 5.036335 6.211990 6.646280 5.449021 3.882728 4.398937 3.852769 5.974297 6.504933 2.457237 2.666578 2.515314 0.000000 3.555724 4.714909 5.889482 2.864696 4.315625 7.151439 2.194440 3.976648 5.515126 7.737104 6.870643 1.108096 2.783414 4.168093 5.294490 4.521652 6.248525 5.779414 3.815160 2.593590 4.825983 5.230879 7.988341 7.083808 3.091252 3.133833 5.129854 8.305025 8.575694 7.526799 0.000000 4.066119 4.744446 6.032702 3.523619 5.219213 7.011191 2.201612 5.193934 5.421263 7.597875 6.716905 1.105941 2.847326 5.078134 6.665194 4.178992 6.657240 5.950128 4.361938 3.782154 5.862789 5.949726 7.915891 6.678432 2.482732 4.588007 5.020645 8.363070 8.257397 7.325753 1.789028 0.000000 2.712465 3.576468 5.010112 2.748288 3.688974 6.068532 2.185937 3.595724 4.034737 6.416692 5.380093 1.104017 3.510717 3.337003 5.116858 3.371232 5.452459 5.188698 3.809606 2.996313 4.515683 4.319738 7.038047 5.960889 2.536448 3.222716 3.504835 7.064832 7.176731 5.929436 1.790657 1.796798 0.000000 4.221758 5.124973 5.727394 2.798220 5.078146 7.011119 2.198235 5.288274 6.422887 8.048593 7.645340 2.833936 1.107693 6.060651 6.392469 4.790830 6.170468 5.137766 2.973413 2.619019 5.075905 6.101531 7.572042 6.890737 3.094078 4.431836 6.471415 8.595941 8.881366 8.546041 2.610023 3.250567 3.818846 0.000000 4.729430 5.248248 5.981066 3.509727 5.933720 6.986545 2.200791 6.298004 6.443812 8.037463 7.621334 2.793350 1.105603 6.762513 7.610306 4.561227 6.688477 5.427235 3.699612 3.811332 6.137005 6.812043 7.615462 6.589554 2.520867 5.573583 6.473916 8.775942 8.700570 8.483045 3.093308 2.637711 3.825204 1.786017 0.000000 4.146768 4.542705 4.849207 2.791620 5.240690 5.916648 2.208776 5.927443 5.966740 7.152415 7.017759 3.524746 1.106857 6.713826 7.089871 4.013792 5.496632 4.077691 2.446066 3.205826 5.170733 6.106194 6.363746 5.654815 2.514292 5.326539 6.270666 7.775998 7.875705 8.006698 3.819292 3.847954 4.368225 1.789234 1.789254 0.000000 3.591622 4.319928 5.342593 4.778475 2.863354 6.277977 5.570011 2.194647 3.786501 5.819615 4.592941 5.119863 6.960999 1.107959 2.783099 5.091761 5.015732 6.082031 5.613338 4.702070 3.798530 2.572124 7.152581 6.784125 5.872758 3.091537 3.126856 5.879920 6.702304 4.672529 5.211945 5.973339 4.188137 7.018022 7.660624 7.508143 0.000000 4.074312 5.194982 6.356020 4.814573 3.523749 7.492137 5.364358 2.202271 5.013927 7.282095 6.060066 4.551024 6.583441 1.105987 2.845523 5.766517 6.131212 6.876619 5.802558 4.436365 4.360640 3.766787 8.382595 7.882981 5.915325 2.485123 4.263611 7.443944 8.188906 6.241193 4.318914 5.351920 3.755077 6.432065 7.192233 7.321854 1.790084 0.000000 2.738748 3.649646 5.000955 3.683545 2.748865 6.030247 4.086724 2.186647 3.440605 5.881468 4.616632 3.414622 5.505925 1.104256 3.510127 4.098145 5.016607 5.566465 4.699012 3.703249 3.815067 2.957039 7.005526 6.281635 4.403839 2.532903 2.641175 6.242363 6.732317 4.898781 3.609285 4.202257 2.429501 5.635422 6.075064 6.186914 1.791497 1.794846 0.000000 4.228946 5.119601 5.511733 5.101850 2.796421 6.656616 6.376281 2.198244 5.080050 6.422933 5.699294 6.329659 7.461717 2.838444 1.107599 6.109050 4.755760 6.054554 5.598017 4.705000 2.937257 2.658700 7.220910 7.445162 6.899140 3.096883 4.929955 6.115213 7.459115 6.016142 6.157286 7.377171 5.720918 7.273873 8.391726 7.795914 2.616498 3.257180 3.823588 0.000000 4.718502 5.946631 6.575656 5.238714 3.512095 7.881511 6.304344 2.199970 6.086770 7.813448 6.961642 5.965657 7.234159 2.785241 1.105621 6.764831 5.982954 6.948312 5.900619 4.542645 3.693290 3.837837 8.514374 8.537347 7.039360 2.529821 5.738950 7.658996 8.859237 7.306178 5.507084 6.970570 5.476891 6.833770 8.089003 7.746907 3.084093 2.628635 3.818018 1.786144 0.000000 4.129101 5.280552 5.537961 4.481641 2.800785 6.916527 5.821540 2.207713 5.734245 7.077063 6.538535 5.930186 6.598634 3.523031 1.106743 6.159077 4.831257 5.756800 4.843364 3.801245 2.443205 3.262450 7.380919 7.656781 6.546115 2.512621 5.710329 6.844946 8.175083 7.092901 5.556293 7.021800 5.620602 6.211699 7.591125 6.879820 3.821082 3.842801 4.367588 1.789112 1.789754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5874961 0.4163298 0.2953820</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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10440 NPrTT= 51117 LenC2= 9773 LenP2D= 31614.</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= 204 RedAO= T EigKep= 1.84D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-603.130707967197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.261950112017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131242144820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.546950254344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285000142327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.546380734215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000569520129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.548614627430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002233893215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.548936332968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321705538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.548952468083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016135114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081104943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128636860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081293660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081404863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081470585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081471356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081471487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081471513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.549081471521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-603.549081472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.005555093042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.572643604428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282182773700e+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=223077895.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145930 IEndB=      145930 NGot=   402653184 MDV=   183882750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882750 LenY=   183840693</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=  20910 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">2.96801819e-01 8.53672698e-02 4.10562900e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558345 -0.001135172 0.013593822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005704613 0.007063440 -0.002986072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495643 0.003012671 0.001437335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104699 -0.002500762 -0.012740227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003496543 0.004319054 -0.010177890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004547990 0.003476685 0.004509400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591406 0.001223681 0.004878009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771702 -0.001383925 0.005544221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016385166 0.006397890 -0.000382096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008636004 0.001399015 0.004921699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018597942 -0.006946921 -0.002266303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004674701 -0.005204822 -0.005509681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575665 0.003853812 -0.002632747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356748 0.007171490 -0.003299030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004659431 -0.000150355 -0.000419483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002431 -0.010062498 0.005075189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048639 -0.002446438 -0.001231706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051466 0.001812735 0.000997107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002513573 0.000937162 0.002724264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773489 0.001647917 -0.002092504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125746 0.001573523 0.004318894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002463001 0.002116046 -0.001393821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288240 0.000156229 0.001034392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061791 0.000455347 -0.001281865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006948203 -0.001418779 0.003693530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005030734 -0.003942427 -0.000274988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001595496 -0.001172057 -0.004926113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327321 -0.000342967 0.000433044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715967 -0.000878045 -0.000067752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884321 -0.004870657 -0.006588001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007413989 -0.000716046 0.005331923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162436 0.006670690 -0.004768251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001874872 -0.002737729 -0.001733229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006291184 -0.003568884 0.003441528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624306 0.005573805 -0.003918138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005510095 0.001830882 0.005774881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892667 -0.006736959 0.000779024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007263166 -0.003025498 -0.002500252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000846002 0.003763788 -0.001764431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006672354 -0.004244160 -0.001000334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005903952 -0.003134187 -0.002473386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673293 0.002163424 0.007940038</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018597942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004731991</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">-603.555266194126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555295945578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029751452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555295844847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555296075310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555296077554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555296078632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555296078637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555296078633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-603.555296079</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.001265149449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.555128223352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.273675225228e+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=223077895.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145930 IEndB=      145930 NGot=   402653184 MDV=   183882750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882750 LenY=   183840693</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=  20910 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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-13.975097 -9.920053 -9.906201 -9.903221 -9.893532 -9.893190 -9.892447 -9.890697 -9.890501 -9.886594 -9.884467 -9.877026 -9.874763 -9.867596 -9.866359 -0.826574 -0.742843 -0.716622 -0.702409 -0.662352 -0.654181 -0.610071 -0.603464 -0.600860 -0.575036 -0.534904 -0.526405 -0.497157 -0.483118 -0.454416 -0.436706 -0.414320 -0.408010 -0.401209 -0.388543 -0.381510 -0.374634 -0.364211 -0.358557 -0.350569 -0.344456 -0.340005 -0.334922 -0.327747 -0.326120 -0.317637 -0.314711 -0.308819 -0.289273 -0.287045 -0.281674 -0.278932 -0.275741 -0.272852 -0.269059 -0.262479 -0.259829 -0.205828 -0.148990 -0.012186 0.083572 0.088937 0.091387 0.096423 0.101887 0.105943 0.107123 0.116426 0.124766 0.129011 0.130519 0.133770 0.134667 0.146118 0.148284 0.156943 0.158563 0.166321 0.169374 0.170112 0.172234 0.179195 0.182902 0.183967 0.188095 0.194337 0.201325 0.204491 0.206112 0.209726 0.211273 0.218587 0.219886 0.225233 0.229764 0.240918 0.244672 0.257440 0.262882 0.270307 0.278967 0.287560 0.291209 0.294253 0.296384 0.303933 0.318968 0.324851 0.327322 0.334282 0.341679 0.345394 0.350680 0.353094 0.358373 0.365929 0.376351 0.378773 0.387492 0.398048 0.405827 0.412794 0.423264 0.434468 0.436417 0.451621 0.455203 0.466880 0.473374 0.474510 0.484412 0.509301 0.517441 0.522406 0.535243 0.541019 0.563906 0.585467 0.602707 0.622170 0.649294 0.668820 0.696907 0.706592 0.756122 0.837111 0.846621 0.855093 0.891203 0.909076 0.929616 0.937011 0.946470 0.961468 0.967590 0.978438 1.002265 1.007519 1.018692 1.029165 1.037677 1.049412 1.064056 1.067909 1.082718 1.090906 1.097641 1.108922 1.127112 1.138370 1.147854 1.149542 1.166182 1.176475 1.198208 1.222294 1.229318 1.249237 1.260137 1.280183 1.309257 1.332257 1.348174 1.385083 1.395119 1.412123 1.481713 1.529086 1.583840 22.421403 22.504558 22.528708 22.565197 22.608394 22.636059 22.646103 22.649124 22.668335 22.673847 22.679430 22.691242 22.701386 22.740303 31.586544</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">22.048852 15.958842 15.957807 15.958043 15.958075 15.959449 15.956664 15.958429 15.959299 15.955218 15.957373 15.957172 15.957176 15.957024 15.957030 1.676284 1.386247 1.347131 1.397883 1.509810 1.485034 1.436909 1.335069 1.349561 1.469649 1.346153 1.462211 1.266393 1.275862 1.145266 1.006146 1.151840 1.066522 0.989341 1.011810 1.020414 1.030708 1.026216 1.140107 1.197252 1.081210 1.161356 1.073083 1.010347 1.019454 1.287418 1.093696 1.161884 1.196931 1.279181 1.209921 1.262708 1.236793 1.240632 1.290850 1.235653 1.323433 1.169619 1.742815 1.368417 1.051574 1.120167 1.133768 1.110885 1.169653 1.046719 1.167120 1.074823 1.072312 1.042773 0.997713 1.089643 1.178128 1.166761 1.218490 1.160586 1.214769 1.066289 1.077893 0.948977 1.302225 1.184908 1.193675 1.145267 1.212974 1.283691 1.294087 1.275198 1.096149 1.328042 1.154684 1.209815 1.308650 1.336309 1.383091 1.421147 1.480367 1.469734 1.452167 1.409103 1.244928 1.394887 1.522235 1.481616 1.485841 1.448832 1.474292 1.316538 1.557279 1.407274 1.423515 1.601567 1.561531 1.658513 1.402868 1.468342 1.489672 1.799984 1.761073 1.994598 1.685753 1.730822 2.088627 2.179129 2.304298 2.196946 2.398700 2.368114 1.773179 2.413269 2.325462 2.355750 2.221211 1.956005 2.144380 1.952840 2.182288 2.139578 1.919701 1.777670 1.936567 2.534986 1.728667 2.102674 1.984496 2.819681 2.556540 2.920460 2.891731 2.957895 2.873541 2.834806 3.009099 3.059766 2.942196 3.084791 2.798839 2.916297 2.914584 2.842391 2.787088 2.764972 2.713142 2.666144 2.700101 2.690760 2.604116 2.668713 2.734897 2.600981 2.650782 2.787108 2.706147 2.717086 2.643967 2.669555 2.746087 2.688159 2.651945 2.662693 2.702550 2.772897 2.775477 2.837129 2.862600 2.951510 2.983437 3.018392 3.956049 57.407424 57.409473 57.414030 57.407037 57.402238 57.399934 57.398032 57.398469 57.397934 57.389918 57.381981 57.377818 57.382049 57.388068 80.070840</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.001265149449D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2439.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T20:09:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.140867 -0.063594 -0.440276 -0.368656 -0.377353 -0.428402 -0.028350 -0.029738 -0.258612 -0.441498 -0.202449 -0.718220 -0.727917 -0.717801 -0.730018 0.194216 0.220254 0.205678 0.188993 0.196957 0.188494 0.219412 0.206751 0.205453 0.191972 0.193954 0.242479 0.210623 0.210784 0.207801 0.199568 0.211605 0.245482 0.209944 0.218132 0.213870 0.202881 0.211020 0.235103 0.210743 0.217440 0.214139</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">-9.89319 -9.89245 -9.89070 -9.89050 -9.88659 -9.88447 -9.87703 -9.87476 -9.86760 -9.86636 -0.82657 -0.74284 -0.71662 -0.70241 -0.66235 -0.65418 -0.61007 -0.60346 -0.60086 -0.57504 -0.53490 -0.52641 -0.49716 -0.48312 -0.45442 -0.43671 -0.41432 -0.40801 -0.40121 -0.38854 -0.38151 -0.37463 -0.36421 -0.35856 -0.35057 -0.34446 -0.34000 -0.33492 -0.32775 -0.32612 -0.31764 -0.31471 -0.30882 -0.28927 -0.28705 -0.28167 -0.27893 -0.27574 -0.27285 -0.26906 -0.26248 -0.25983 -0.20583 -0.14899</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.01219 0.08357 0.08894 0.09139 0.09642 0.10189 0.10594 0.10712 0.11643 0.12477 0.12901 0.13052 0.13377 0.13467 0.14612 0.14828 0.15694 0.15856 0.16632 0.16937 0.17011 0.17223 0.17920 0.18290 0.18397 0.18809 0.19434 0.20133 0.20449 0.20611 0.20973 0.21127 0.21859 0.21989 0.22523 0.22976 0.24092 0.24467 0.25744 0.26288 0.27031 0.27897 0.28756 0.29121 0.29425 0.29638 0.30393 0.31897 0.32485 0.32732 0.33428 0.34168 0.34539 0.35068 0.35309 0.35837 0.36593 0.37635 0.37877 0.38749 0.39805 0.40583 0.41279 0.42326 0.43447 0.43642 0.45162 0.45520 0.46688 0.47337 0.47451 0.48441 0.50930 0.51744 0.52241 0.53524 0.54102 0.56391 0.58547 0.60271 0.62217 0.64929 0.66882 0.69691 0.70659 0.75612 0.83711 0.84662 0.85509 0.89120 0.90908 0.92962 0.93701 0.94647 0.96147 0.96759 0.97844 1.00226 1.00752 1.01869 1.02917 1.03768 1.04941 1.06406 1.06791 1.08272 1.09091 1.09764 1.10892 1.12711 1.13837 1.14785 1.14954 1.16618 1.17647 1.19821 1.22229 1.22932 1.24924 1.26014 1.28018 1.30926 1.33226 1.34817 1.38508 1.39512 1.41212 1.48171 1.52909 1.58384 22.42140 22.50456 22.52871 22.56520 22.60839 22.63606 22.64610 22.64912 22.66834 22.67385 22.67943 22.69124 22.70139 22.74030 31.58654</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-13.97510 -9.92005 -9.90620 -9.90322 -9.89353 -9.89319 -9.89245 -9.89070 -9.89050 -9.88659 -9.88447 -9.87703 -9.87476 -9.86760 -9.86636 -0.82657 -0.74284 -0.71662 -0.70241 -0.66235 -0.65418 -0.61007 -0.60346 -0.60086 -0.57504 -0.53490 -0.52641 -0.49716 -0.48312 -0.45442 -0.43671 -0.41432 -0.40801 -0.40121 -0.38854 -0.38151 -0.37463 -0.36421 -0.35856 -0.35057 -0.34446 -0.34000 -0.33492 -0.32775 -0.32612 -0.31764 -0.31471 -0.30882 -0.28927 -0.28705 -0.28167 -0.27893 -0.27574 -0.27285 -0.26906 -0.26248 -0.25983 -0.20583 -0.14899 -0.01219 0.08357 0.08894 0.09139 0.09642 0.10189 0.10594 0.10712 0.11643 0.12477 0.12901 0.13052 0.13377 0.13467 0.14612 0.14828 0.15694 0.15856 0.16632 0.16937 0.17011 0.17223 0.17920 0.18290 0.18397 0.18809 0.19434 0.20133 0.20449 0.20611 0.20973 0.21127 0.21859 0.21989 0.22523 0.22976 0.24092 0.24467 0.25744 0.26288 0.27031 0.27897 0.28756 0.29121 0.29425 0.29638 0.30393 0.31897 0.32485 0.32732 0.33428 0.34168 0.34539 0.35068 0.35309 0.35837 0.36593 0.37635 0.37877 0.38749 0.39805 0.40583 0.41279 0.42326 0.43447 0.43642 0.45162 0.45520 0.46688 0.47337 0.47451 0.48441 0.50930 0.51744 0.52241 0.53524 0.54102 0.56391 0.58547 0.60271 0.62217 0.64929 0.66882 0.69691 0.70659 0.75612 0.83711 0.84662 0.85509 0.89120 0.90908 0.92962 0.93701 0.94647 0.96147 0.96759 0.97844 1.00226 1.00752 1.01869 1.02917 1.03768 1.04941 1.06406 1.06791 1.08272 1.09091 1.09764 1.10892 1.12711 1.13837 1.14785 1.14954 1.16618 1.17647 1.19821 1.22229 1.22932 1.24924 1.26014 1.28018 1.30926 1.33226 1.34817 1.38508 1.39512 1.41212 1.48171 1.52909 1.58384 22.42140 22.50456 22.52871 22.56520 22.60839 22.63606 22.64610 22.64912 22.66834 22.67385 22.67943 22.69124 22.70139 22.74030 31.58654</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="204">0.59310 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10242 0.02147 0.00352 0.03180 0.00083 -0.02546 -0.00133 -0.00116 -0.00028 -0.03255 -0.00722 -0.04068 0.00114 -0.02882 0.01501 -0.01050 -0.00363 -0.00238 0.01204 0.00445 0.00343 0.00377 -0.00546 0.00462 0.01257 -0.01156 -0.00244 0.00067 -0.00018 0.00162 0.00154 0.00896 0.00068 -0.01146 0.00370 0.00626 -0.00171 -0.00029 -0.00560 0.00160 -0.00086 -0.00238 -0.00307 0.02947 -0.01601 -0.00063 0.01588 0.03123 0.01667 0.02614 0.00925 -0.02086 0.00533 -0.03093 0.01466 0.00502 -0.01442 -0.00720 -0.01315 0.00951 0.02664 0.00819 -0.01388 -0.00357 -0.01373 0.00459 -0.01262 0.00343 -0.01139 0.01625 -0.00619 -0.00670 0.00889 0.00171 -0.02602 -0.00291 0.00025 -0.01392 0.01747 -0.00908 0.01490 0.01503 0.02041 -0.01517 -0.00959 0.00891 -0.00761 0.00952 -0.00378 0.00207 -0.00447 -0.00049 0.00244 0.00243 0.00384 0.00408 0.01242 0.00258 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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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.144702 -0.068970 -0.435571 -0.355678 -0.364543 -0.419028 -0.043198 -0.037631 -0.251714 -0.441044 -0.194468 -0.695772 -0.707051 -0.702171 -0.711065 0.201051 0.214007 0.204263 0.183420 0.193552 0.183351 0.213910 0.204494 0.202193 0.192943 0.191928 0.230689 0.210517 0.211449 0.200516 0.192225 0.206479 0.239647 0.203772 0.215934 0.209631 0.197159 0.206482 0.232802 0.205466 0.214865 0.209860</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">2.81503223e-01 9.35155022e-02 3.79350681e-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">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.433E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7488648,-0.4463048,-1.30256,-0.3270672,-0.201101,0.3930995</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H27N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2815032 0.0935155 0.3793507</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                        y3="0.09372745"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000028416 -0.000018670 -0.000026056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001464 0.000038824 0.000005349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045830 -0.000046367 0.000009829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000087954 0.000012122 0.000009492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019220 -0.000082738 0.000013125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029609 0.000015035 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006936 0.000030090 0.000012182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022830 -0.000033074 0.000062840</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H27N)]</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">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.43104"
                        y3="0.09373"
                        z3="0.12496"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.00222"
                        y3="0.47992"
                        z3="-0.06742"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.87613"
                        y3="0.46199"
                        z3="1.22428"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.24366"
                        y3="1.12593"
                        z3="0.81525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63592"
                        y3="-1.27942"
                        z3="0.65232"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3635"
                        y3="0.70805"
                        z3="0.87813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63253"
                        y3="2.33533"
                        z3="-0.07802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93038"
                        y3="-1.95943"
                        z3="0.12717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6420"
                        y3="-0.37759"
                        z3="-1.15145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.91653"
                        y3="-0.41825"
                        z3="-0.02914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.93938"
                        y3="-0.7827"
                        z3="-1.13445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53828"
                        y3="1.89805"
                        z3="-1.24951"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30972"
                        y3="3.42752"
                        z3="0.78318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.84064"
                        y3="-2.23397"
                        z3="-1.39002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.20473"
                        y3="-3.25923"
                        z3="0.91921"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.98165"
                        y3="1.52627"
                        z3="-0.44175"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.77608"
                        y3="-0.52505"
                        z3="1.71772"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.51805"
                        y3="1.22501"
                        z3="1.94153"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.73664"
                        y3="1.50889"
                        z3="1.73639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.18118"
                        y3="0.64594"
                        z3="1.1579"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6517"
                        y3="-1.29558"
                        z3="1.77095"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.22711"
                        y3="-1.89821"
                        z3="0.33652"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.96951"
                        y3="0.78607"
                        z3="1.80127"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45689"
                        y3="1.67842"
                        z3="0.34951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.70337"
                        y3="2.76712"
                        z3="-0.50577"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.77905"
                        y3="-1.2642"
                        z3="0.29956"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.98038"
                        y3="-0.65277"
                        z3="-1.98403"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.13837"
                        y3="-1.32206"
                        z3="0.57837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.88515"
                        y3="-0.1114"
                        z3="-0.47268"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.31991"
                        y3="-1.40373"
                        z3="-1.95818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.51932"
                        y3="1.54599"
                        z3="-0.87336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.72437"
                        y3="2.73551"
                        z3="-1.94747"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.06707"
                        y3="1.06923"
                        z3="-1.80617"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.23788"
                        y3="3.04063"
                        z3="1.24774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.5841"
                        y3="4.30442"
                        z3="0.16826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.64439"
                        y3="3.77596"
                        z3="1.59623"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.06039"
                        y3="-2.99107"
                        z3="-1.60353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.80053"
                        y3="-2.61347"
                        z3="-1.78726"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.57784"
                        y3="-1.30728"
                        z3="-1.92998"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.36718"
                        y3="-3.9744"
                        z3="0.80167"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.12316"
                        y3="-3.75721"
                        z3="0.55741"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.32832"
                        y3="-3.05784"
                        z3="2.00044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C14H27N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;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-23056.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=000258793-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000258793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000442 0.000093 0.093358 0.026733</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">-2.108506e-05</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">1077.7711930040</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.431037"
                                 y3="0.093727"
                                 z3="0.124958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.002222"
                                 y3="0.479915"
                                 z3="-0.067416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.876132"
                                 y3="0.461986"
                                 z3="1.224279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
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                                 id="a36"
                                 x3="-1.644386"
                                 y3="3.775959"
                                 z3="1.596231">
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                           </atom>
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                                 id="a37"
                                 x3="-1.060395"
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                           </atom>
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                                 id="a38"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.577838"
                                 y3="-1.307282"
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                           </atom>
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                                 id="a40"
                                 x3="-1.367177"
                                 y3="-3.974403"
                                 z3="0.801674">
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                           </atom>
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                                 id="a41"
                                 x3="-3.12316"
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                                 z3="0.55741">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.328321"
                                 y3="-3.057838"
                                 z3="2.000437">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.718015 4.180264 5.050299 2.887233 2.172019 6.477302 3.796533 1.110541 4.736786 6.756809 5.915119 3.529511 4.739876 2.162343 2.166556 4.741212 4.827700 5.230412 3.731749 2.177800 2.586807 3.072514 7.211224 6.895532 4.605271 0.000000 2.645218 2.226398 3.512589 3.993256 3.155231 3.965227 4.403278 3.825837 1.098472 3.535189 2.139236 4.407625 5.927133 3.288047 5.036609 2.669609 3.788456 4.384645 4.632761 4.642606 4.144490 2.739256 5.033252 4.124671 4.088505 4.440940 0.000000 4.805159 3.674182 2.952585 5.917349 4.775055 2.193541 6.863722 6.118783 3.180603 1.111382 2.159230 7.634656 8.011139 6.360405 6.641064 4.372480 2.741129 3.900240 5.755092 6.644214 4.936371 3.960856 2.442998 3.085402 6.429557 6.923277 4.121501 0.000000 5.353605 3.948546 3.501801 6.383729 5.754313 2.193527 6.972974 7.087060 3.324101 1.108648 2.162089 7.729724 8.115860 7.112182 7.881157 4.233230 3.825608 4.353361 6.253788 7.291455 6.090395 5.054189 2.610495 2.432977 6.286371 7.788789 4.221905 1.768644 0.000000 4.544385 3.534794 3.961491 5.909081 4.741178 3.536398 6.483994 5.676529 2.125835 2.246840 1.099542 6.761830 7.908772 5.257703 6.499534 4.043748 4.082613 5.036335 6.211990 6.646279 5.449020 3.882727 4.398937 3.852768 5.974296 6.504933 2.457237 2.666578 2.515314 0.000000 3.555723 4.714909 5.889482 2.864696 4.315625 7.151439 2.194440 3.976649 5.515125 7.737105 6.870643 1.108096 2.783415 4.168093 5.294490 4.521652 6.248524 5.779414 3.815160 2.593590 4.825983 5.230879 7.988341 7.083808 3.091252 3.133833 5.129854 8.305025 8.575694 7.526799 0.000000 4.066119 4.744445 6.032702 3.523618 5.219213 7.011190 2.201612 5.193934 5.421263 7.597875 6.716904 1.105940 2.847327 5.078133 6.665194 4.178992 6.657239 5.950127 4.361938 3.782154 5.862789 5.949725 7.915890 6.678431 2.482732 4.588007 5.020644 8.363070 8.257397 7.325752 1.789027 0.000000 2.712465 3.576467 5.010111 2.748288 3.688974 6.068531 2.185937 3.595724 4.034737 6.416692 5.380093 1.104016 3.510717 3.337003 5.116858 3.371232 5.452458 5.188697 3.809605 2.996313 4.515683 4.319738 7.038046 5.960888 2.536448 3.222716 3.504835 7.064832 7.176731 5.929435 1.790657 1.796798 0.000000 4.221758 5.124972 5.727394 2.798220 5.078146 7.011119 2.198234 5.288274 6.422886 8.048594 7.645340 2.833936 1.107693 6.060650 6.392469 4.790830 6.170467 5.137765 2.973413 2.619019 5.075905 6.101531 7.572041 6.890736 3.094077 4.431836 6.471415 8.595941 8.881365 8.546040 2.610023 3.250566 3.818845 0.000000 4.729430 5.248247 5.981066 3.509726 5.933719 6.986545 2.200791 6.298004 6.443811 8.037463 7.621334 2.793350 1.105603 6.762512 7.610306 4.561227 6.688476 5.427234 3.699611 3.811332 6.137005 6.812043 7.615461 6.589554 2.520866 5.573582 6.473916 8.775942 8.700570 8.483044 3.093308 2.637711 3.825203 1.786017 0.000000 4.146769 4.542704 4.849207 2.791620 5.240690 5.916648 2.208776 5.927443 5.966740 7.152416 7.017760 3.524746 1.106856 6.713826 7.089872 4.013792 5.496632 4.077691 2.446066 3.205827 5.170734 6.106195 6.363746 5.654816 2.514292 5.326539 6.270667 7.775999 7.875706 8.006698 3.819292 3.847954 4.368224 1.789234 1.789254 0.000000 3.591621 4.319928 5.342593 4.778475 2.863354 6.277977 5.570010 2.194647 3.786502 5.819615 4.592941 5.119863 6.960999 1.107959 2.783100 5.091761 5.015732 6.082031 5.613338 4.702070 3.798531 2.572125 7.152581 6.784125 5.872758 3.091537 3.126855 5.879921 6.702303 4.672529 5.211945 5.973338 4.188137 7.018021 7.660623 7.508143 0.000000 4.074312 5.194982 6.356020 4.814574 3.523749 7.492137 5.364359 2.202271 5.013927 7.282095 6.060067 4.551025 6.583441 1.105987 2.845523 5.766518 6.131213 6.876620 5.802559 4.436364 4.360641 3.766788 8.382595 7.882981 5.915326 2.485123 4.263611 7.443945 8.188906 6.241193 4.318915 5.351920 3.755078 6.432064 7.192234 7.321855 1.790084 0.000000 2.738747 3.649646 5.000955 3.683545 2.748865 6.030247 4.086725 2.186647 3.440605 5.881468 4.616632 3.414623 5.505926 1.104256 3.510127 4.098145 5.016607 5.566465 4.699012 3.703249 3.815067 2.957039 7.005526 6.281634 4.403840 2.532903 2.641175 6.242363 6.732317 4.898781 3.609286 4.202256 2.429502 5.635421 6.075064 6.186914 1.791497 1.794847 0.000000 4.228946 5.119601 5.511733 5.101851 2.796421 6.656616 6.376281 2.198244 5.080051 6.422933 5.699295 6.329659 7.461718 2.838445 1.107599 6.109050 4.755761 6.054554 5.598017 4.705000 2.937257 2.658701 7.220910 7.445162 6.899140 3.096884 4.929955 6.115213 7.459115 6.016142 6.157286 7.377170 5.720919 7.273873 8.391726 7.795914 2.616498 3.257180 3.823589 0.000000 4.718502 5.946631 6.575656 5.238714 3.512095 7.881511 6.304344 2.199971 6.086771 7.813449 6.961643 5.965657 7.234160 2.785241 1.105621 6.764831 5.982954 6.948313 5.900619 4.542645 3.693291 3.837837 8.514374 8.537347 7.039360 2.529822 5.738951 7.658997 8.859237 7.306179 5.507084 6.970570 5.476892 6.833770 8.089003 7.746907 3.084093 2.628635 3.818019 1.786145 0.000000 4.129100 5.280552 5.537961 4.481641 2.800786 6.916527 5.821541 2.207714 5.734245 7.077063 6.538535 5.930187 6.598635 3.523031 1.106743 6.159077 4.831258 5.756800 4.843365 3.801245 2.443206 3.262450 7.380920 7.656781 6.546115 2.512621 5.710329 6.844947 8.175083 7.092901 5.556293 7.021800 5.620603 6.211699 7.591125 6.879821 3.821083 3.842801 4.367588 1.789112 1.789754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H27N</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="-0.348513"
                                 y3="-0.043485"
                                 z3="-0.08004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.026312"
                                 y3="-0.578214"
                                 z3="0.173538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.912042"
                                 y3="-0.767776"
                                 z3="-1.096133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.269294"
                                 y3="-1.025845"
                                 z3="-0.704087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.382489"
                                 y3="1.296865"
                                 z3="-0.718738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.355325"
                                 y3="-1.157679"
                                 z3="-0.699202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.809919"
                                 y3="-2.104783"
                                 z3="0.273366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.593487"
                                 y3="2.164351"
                                 z3="-0.277423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.749895"
                                 y3="0.283447"
                                 z3="1.200046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.026859"
                                 y3="-0.034138"
                                 z3="0.127977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.086295"
                                 y3="0.530882"
                                 z3="1.179386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.671761"
                                 y3="-1.470693"
                                 z3="1.386528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.601244"
                                 y3="-3.176272"
                                 z3="-0.513305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.490534"
                                 y3="2.548675"
                                 z3="1.214881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.701876"
                                 y3="3.41878"
                                 z3="-1.175622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.877105"
                                 y3="-1.581085"
                                 z3="0.628947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.93591"
                                 y3="0.180862"
                                 z3="-1.668185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.47482"
                                 y3="-1.539196"
                                 z3="-1.758417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.799982"
                                 y3="-1.539097"
                                 z3="-1.580749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.138938"
                                 y3="-0.4686"
                                 z3="-1.104025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.382443"
                                 y3="1.223944"
                                 z3="-1.835216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.543912"
                                 y3="1.833737"
                                 z3="-0.434114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.959128"
                                 y3="-1.380889"
                                 z3="-1.599823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.326372"
                                 y3="-2.086192"
                                 z3="-0.09356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.943905"
                                 y3="-2.606429"
                                 z3="0.754117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.516468"
                                 y3="1.561779"
                                 z3="-0.412763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.11539"
                                 y3="0.700968"
                                 z3="1.993595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.361854"
                                 y3="0.785123"
                                 z3="-0.544152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.946675"
                                 y3="-0.415471"
                                 z3="0.615443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.52764"
                                 y3="1.167765"
                                 z3="1.959507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.599377"
                                 y3="-1.03769"
                                 z3="0.962364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.964502"
                                 y3="-2.221125"
                                 z3="2.144327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.112438"
                                 y3="-0.660437"
                                 z3="1.886023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.471137"
                                 y3="-2.722176"
                                 z3="-1.027179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.985306"
                                 y3="-3.962132"
                                 z3="0.162919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.971983"
                                 y3="-3.665153"
                                 z3="-1.281521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.628654"
                                 y3="3.223848"
                                 z3="1.384815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.403432"
                                 y3="3.069109"
                                 z3="1.559803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.346228"
                                 y3="1.644447"
                                 z3="1.832076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.786893"
                                 y3="4.037944"
                                 z3="-1.096771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.559121"
                                 y3="4.048742"
                                 z3="-0.874494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.835146"
                                 y3="3.146205"
                                 z3="-2.239963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H27N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;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">0.5874961 0.4163298 0.2953820</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= 10440 NPrTT= 51117 LenC2= 9773 LenP2D= 31614.</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= 204 RedAO= T EigKep= 1.84D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-603.156260469550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.280366456774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124105987223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.553196390212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272829933439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.551479048100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001717342113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555041120137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003562072037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555317530184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276410047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555331237740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013707556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220120465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111117275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220375964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220539505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220628666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220629537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220629752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220629761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.555220629786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-603.555220630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.001266740756e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.555128172932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.273675085223e+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=223078243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146278 IEndB=      146278 NGot=   402653184 MDV=   183882402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882402 LenY=   183840345</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652556 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=222944002.</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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.91D+02 8.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 4.05D+01 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 9.25D-02 3.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 1.32D-05 2.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 4.39D-10 1.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 1.12D-14 6.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 157.35 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">180.395 2.820 156.145 -0.194 4.814 135.515</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">281.527 9.948 234.770 0.542 4.943 224.044</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">PT2957.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T20:21:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-13.97512 -9.92005 -9.90621 -9.90322 -9.89352 -9.89319 -9.89245 -9.89068 -9.89050 -9.88661 -9.88447 -9.87702 -9.87476 -9.86760 -9.86636 -0.82658 -0.74283 -0.71662 -0.70241 -0.66235 -0.65418 -0.61007 -0.60346 -0.60087 -0.57504 -0.53490 -0.52641 -0.49716 -0.48312 -0.45441 -0.43669 -0.41432 -0.40801 -0.40121 -0.38854 -0.38151 -0.37463 -0.36422 -0.35856 -0.35057 -0.34446 -0.34001 -0.33492 -0.32775 -0.32613 -0.31764 -0.31471 -0.30882 -0.28927 -0.28705 -0.28167 -0.27893 -0.27574 -0.27285 -0.26906 -0.26248 -0.25983 -0.20584 -0.14900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.01219 0.08358 0.08894 0.09139 0.09642 0.10189 0.10594 0.10713 0.11643 0.12476 0.12901 0.13052 0.13378 0.13466 0.14612 0.14828 0.15694 0.15857 0.16633 0.16937 0.17012 0.17223 0.17919 0.18290 0.18397 0.18809 0.19434 0.20133 0.20449 0.20611 0.20972 0.21127 0.21859 0.21989 0.22523 0.22976 0.24092 0.24467 0.25744 0.26288 0.27031 0.27897 0.28755 0.29120 0.29426 0.29638 0.30393 0.31896 0.32484 0.32732 0.33427 0.34168 0.34540 0.35069 0.35308 0.35839 0.36593 0.37637 0.37877 0.38749 0.39806 0.40584 0.41279 0.42326 0.43448 0.43642 0.45163 0.45521 0.46690 0.47338 0.47450 0.48442 0.50929 0.51745 0.52240 0.53525 0.54101 0.56390 0.58548 0.60273 0.62214 0.64928 0.66881 0.69689 0.70661 0.75611 0.83709 0.84659 0.85510 0.89119 0.90906 0.92962 0.93700 0.94649 0.96146 0.96757 0.97844 1.00226 1.00752 1.01870 1.02916 1.03766 1.04940 1.06405 1.06791 1.08272 1.09090 1.09765 1.10891 1.12711 1.13837 1.14786 1.14954 1.16618 1.17647 1.19821 1.22229 1.22932 1.24923 1.26013 1.28019 1.30926 1.33225 1.34819 1.38510 1.39513 1.41212 1.48171 1.52908 1.58383 22.42140 22.50456 22.52871 22.56520 22.60840 22.63606 22.64610 22.64913 22.66834 22.67385 22.67943 22.69124 22.70139 22.74030 31.58652</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.144930 -0.068937 -0.435688 -0.355475 -0.364502 -0.418756 -0.043231 -0.037418 -0.251588 -0.441058 -0.194448 -0.695773 -0.706968 -0.702344 -0.711214 0.201060 0.214033 0.204268 0.183408 0.193506 0.183365 0.213893 0.204458 0.202118 0.192905 0.191873 0.230623 0.210483 0.211427 0.200511 0.192231 0.206484 0.239624 0.203745 0.215920 0.209606 0.197185 0.206516 0.232832 0.205472 0.214894 0.209891</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 C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.144930 0.132123 -0.017387 0.021438 0.032755 -0.012180 0.149674 0.154454 -0.020964 -0.019147 0.006063 -0.057434 -0.077697 -0.065812 -0.080957</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">2.72960539e-01 -1.56089458e-01 -3.64468935e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80395404e+02 2.81961954e+00 1.56144804e+02 -1.94499397e-01 4.81382453e+00 1.35515384e+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">-15.1465 -8.3725 -0.0007 -0.0005 -0.0003 5.8779 16.4061 48.8627 52.8994</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">15.6257 48.7498 52.5212 54.6791 64.5880 78.2920 139.2097 182.0373 182.6630 207.0486 209.0943 224.7684 233.8104 247.8906 253.6627 292.5036 315.0309 334.1168 381.6765 386.0510 393.3267 411.4569 435.5164 464.7401 489.9810 531.8416 596.7619 662.6209 725.1698 783.7990 813.1615 818.4889 845.6991 865.5258 892.7424 896.2377 909.3926 914.3759 917.2990 933.4589 943.7481 950.9559 958.1603 961.0580 977.2040 985.7292 1051.1473 1065.5149 1077.2673 1082.6066 1095.5733 1124.2771 1131.5230 1136.7954 1165.7298 1179.6936 1181.6356 1189.9125 1197.7762 1219.0374 1241.0296 1261.7100 1273.3757 1294.2274 1298.6090 1307.8798 1315.7245 1326.8259 1331.8542 1335.6212 1339.2544 1349.7262 1360.2536 1363.5431 1368.1316 1373.0535 1379.1438 1389.1856 1392.4951 1454.7907 1459.6081 1461.1670 1466.3872 1466.7556 1468.4146 1471.8140 1473.1781 1475.3114 1479.3158 1479.5224 1486.0283 1491.7076 1668.6912 2858.3427 2867.4517 2949.0662 2950.9023 2961.4729 2964.0130 2964.5462 2965.1377 2967.7187 2968.5231 2973.6099 2980.7678 3004.7779 3009.1304 3016.7792 3034.0703 3043.5529 3054.6904 3054.7744 3061.3530 3062.7552 3069.4464 3069.5916 3080.7359 3084.7519 3091.1349 3125.0169</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">2.7136 2.7657 2.7404 3.0661 2.9406 3.1237 2.4649 1.6491 1.6661 2.2620 1.0715 1.3586 1.6706 1.2298 1.8146 2.2078 2.2844 2.6203 2.4190 2.7871 2.1172 1.9733 2.0355 2.4290 3.7239 3.8751 2.4305 2.2005 1.5209 2.0710 2.5771 2.4685 3.1133 2.1897 1.7594 1.4397 1.3874 1.2798 1.2798 2.0154 1.7864 1.6561 1.5152 1.6540 2.4547 1.2259 1.9768 2.3178 2.3160 1.6124 2.2049 1.2729 2.0136 2.1218 2.0097 1.8151 1.8944 1.5965 1.9623 1.2813 1.2725 1.2067 1.2212 1.3454 1.3546 1.4553 1.4914 1.4123 1.5003 1.4537 1.4463 1.3633 1.3333 1.2971 1.2328 1.2679 1.5733 1.2192 1.2366 1.0890 1.0596 1.0684 1.0672 1.0631 1.0587 1.0807 1.0708 1.0655 1.0522 1.0528 1.0555 1.0521 7.0117 1.0699 1.0696 1.0810 1.0642 1.0796 1.0613 1.0388 1.0526 1.0380 1.0367 1.0636 1.0604 1.0927 1.0896 1.0885 1.0995 1.1036 1.0989 1.0991 1.0986 1.0985 1.0989 1.0990 1.0990 1.0984 1.0843 1.0981</array>
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                             units="nonsi:hartree">-603.156182</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-603.221185</scalar>
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               </property>
               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000011561 -0.000007180 -0.000034101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">-0.000065731 0.000055187 -0.000102383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">0.000005762 0.000011113 -0.000006184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000047582 -0.000094453 0.000047494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">-0.000009263 0.000021731 -0.000003516</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.002222"
                        y3="0.479915"
                        z3="-0.067416"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.876132"
                        y3="0.461986"
                        z3="1.224279"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.243655"
                        y3="1.125934"
                        z3="0.815253"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63592"
                        y3="-1.279421"
                        z3="0.652323"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.363505"
                        y3="0.708047"
                        z3="0.878128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.632531"
                        y3="2.335326"
                        z3="-0.078023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.930375"
                        y3="-1.959427"
                        z3="0.127169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.641995"
                        y3="-0.377585"
                        z3="-1.151452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.916533"
                        y3="-0.41825"
                        z3="-0.029143"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.939379"
                        y3="-0.782704"
                        z3="-1.134454"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.538278"
                        y3="1.898053"
                        z3="-1.249513"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.309715"
                        y3="3.427523"
                        z3="0.783175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.840643"
                        y3="-2.233973"
                        z3="-1.390015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.204729"
                        y3="-3.259234"
                        z3="0.919213"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.981647"
                        y3="1.52627"
                        z3="-0.441753"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.776077"
                        y3="-0.525045"
                        z3="1.717721"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.518045"
                        y3="1.225005"
                        z3="1.94153"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.736642"
                        y3="1.508892"
                        z3="1.736393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.181178"
                        y3="0.645936"
                        z3="1.157898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.651703"
                        y3="-1.295583"
                        z3="1.770952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.227114"
                        y3="-1.898214"
                        z3="0.336524"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.969508"
                        y3="0.786074"
                        z3="1.801271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.456885"
                        y3="1.67842"
                        z3="0.349514"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.703368"
                        y3="2.767117"
                        z3="-0.505765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.779047"
                        y3="-1.264201"
                        z3="0.299561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.980382"
                        y3="-0.652765"
                        z3="-1.984029"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.138372"
                        y3="-1.322064"
                        z3="0.578374"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.88515"
                        y3="-0.111395"
                        z3="-0.472676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.319912"
                        y3="-1.403726"
                        z3="-1.958177"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.519316"
                        y3="1.54599"
                        z3="-0.873357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.724366"
                        y3="2.735505"
                        z3="-1.947474"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.067072"
                        y3="1.069228"
                        z3="-1.806169"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.237875"
                        y3="3.040634"
                        z3="1.247739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.584098"
                        y3="4.304423"
                        z3="0.168262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.644386"
                        y3="3.775959"
                        z3="1.596231"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.060395"
                        y3="-2.991071"
                        z3="-1.60353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.800528"
                        y3="-2.613474"
                        z3="-1.787264"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.577838"
                        y3="-1.307282"
                        z3="-1.929977"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.367177"
                        y3="-3.974403"
                        z3="0.801674"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.12316"
                        y3="-3.757211"
                        z3="0.55741"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.328321"
                        y3="-3.057838"
                        z3="2.000437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,10,11,6,9,3,4,5,7,8,2,1/E:(1,2,3,4)(10,11)(12,13)/CRV:6.3,8.3/rA:42NCCCCCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s2;s6;s9s10;s7;s7;s8;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
