<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.3637"
                        y3="0.2338"
                        z3="0.4084"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.1400"
                        y3="-0.5616"
                        z3="1.3614"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6481"
                        y3="1.6543"
                        z3="0.5736"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0669"
                        y3="-0.0284"
                        z3="0.5753"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8876"
                        y3="-2.0517"
                        z3="1.1385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1423"
                        y3="1.9203"
                        z3="0.3982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8894"
                        y3="0.7441"
                        z3="-0.4568"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3101"
                        y3="-2.4794"
                        z3="-0.2676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6150"
                        y3="1.5171"
                        z3="-0.9990"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3640"
                        y3="0.4653"
                        z3="-0.3102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0294"
                        y3="-3.9539"
                        z3="-0.5096"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.1084"
                        y3="1.7457"
                        z3="-1.1697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1281"
                        y3="1.2643"
                        z3="0.5271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9319"
                        y3="-0.5856"
                        z3="-1.0146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4921"
                        y3="1.0065"
                        z3="0.6631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2960"
                        y3="-0.8435"
                        z3="-0.8785"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0761"
                        y3="-0.0474"
                        z3="-0.0397"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2186"
                        y3="-0.4309"
                        z3="1.2397"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8923"
                        y3="-0.2996"
                        z3="2.3981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1481"
                        y3="2.2664"
                        z3="-0.1822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3286"
                        y3="2.0181"
                        z3="1.5586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3995"
                        y3="0.2218"
                        z3="1.5921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3070"
                        y3="-1.0821"
                        z3="0.4088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5066"
                        y3="-2.6022"
                        z3="1.8606"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8631"
                        y3="-2.3595"
                        z3="1.3674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2979"
                        y3="3.0026"
                        z3="0.5081"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7603"
                        y3="1.4765"
                        z3="1.1844"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7721"
                        y3="1.8287"
                        z3="-0.3657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5657"
                        y3="0.4884"
                        z3="-1.4746"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7747"
                        y3="-1.9055"
                        z3="-1.0318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3803"
                        y3="-2.2886"
                        z3="-0.4105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4126"
                        y3="0.4590"
                        z3="-1.1962"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0740"
                        y3="2.0957"
                        z3="-1.7572"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3462"
                        y3="-4.2401"
                        z3="-1.5175"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9603"
                        y3="-4.1701"
                        z3="-0.4155"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.5714"
                        y3="-4.5792"
                        z3="0.2070"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.4233"
                        y3="1.4595"
                        z3="-2.1781"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6808"
                        y3="1.1482"
                        z3="-0.4528"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3634"
                        y3="2.7997"
                        z3="-1.0206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6828"
                        y3="2.0857"
                        z3="1.0812"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3323"
                        y3="-1.2123"
                        z3="-1.6686"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.0994"
                        y3="1.6257"
                        z3="1.3168"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7507"
                        y3="-1.6644"
                        z3="-1.4251"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1380"
                        y3="-0.2485"
                        z3="0.0666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <formula concise="C 16 H 27 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/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-15431.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=000079842.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000079842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">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 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 14 34 35 36 37 38 39 15 40 16 41 17 42 17 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4641 1.4581 1.464 1.5277 1.0933 1.0976 1.5278 1.0936 1.0976 1.5292 1.0987 1.0935 1.5292 1.0989 1.094 1.5291 1.0989 1.0941 1.5079 1.0947 1.0982 1.5204 1.0955 1.0964 1.5204 1.0952 1.0965 1.3868 1.3868 1.0946 1.0948 1.0947 1.0945 1.0948 1.0946 1.3948 1.0863 1.3949 1.0863 1.3949 1.0861 1.395 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 5 18 1 1 1 6 6 20 1 1 1 7 7 22 2 2 2 8 8 24 3 3 3 9 9 26 4 4 4 10 10 28 5 5 5 11 11 30 6 6 6 12 12 32 7 7 13 8 8 8 34 34 35 9 9 9 37 37 38 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16</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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">3 4 4 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 16 41 41 17 42 42 17 43 43 16 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">110.6161 110.2816 110.6203 110.3245 112.6875 111.436 105.2698 109.4726 107.4122 110.3268 112.1983 111.5811 105.686 109.2699 107.5552 110.9883 111.1338 111.7034 110.2892 105.4217 107.0913 111.1811 107.4386 113.4934 107.9663 111.8663 104.4228 111.1819 107.3656 113.5355 107.8965 112.0262 104.3388 111.5289 112.7489 110.4475 106.2532 109.5909 106.0348 111.5056 111.0931 109.9281 107.8673 109.1617 107.1556 111.5051 111.2323 109.8864 107.8529 109.1262 107.1047 119.4052 119.4205 121.1743 110.2862 110.9857 111.0009 108.0677 108.0668 108.3269 110.287 110.9756 110.9961 108.0696 108.0748 108.3317 119.4184 121.1815 119.3999 119.4075 121.1294 119.4629 119.9968 120.0091 119.9941 120.0017 120.0057 119.9926 120.0013 119.9987 120.0</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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 14 14 7 7 13 13 10 10 40 40 10 10 41 41 13 13 42 42 14 14 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">5 18 19 5 18 19 6 20 21 6 20 21 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">177.3138 59.9751 -60.8608 -59.9915 -177.3303 61.8339 -57.5005 -175.0532 64.1673 -179.9977 62.4497 -58.3298 177.3066 -59.5681 59.9685 -60.0012 63.1241 -177.3393 -60.8757 -178.8103 66.2785 60.96 -56.9746 -171.8858 176.145 58.2104 -56.7008 -60.8704 -178.6769 66.5369 60.6309 -57.1755 -171.9617 176.1026 58.2961 -56.4901 -179.0743 61.4753 -56.9491 57.3156 -62.1349 179.4407 -57.9631 -177.4136 64.162 178.5552 58.1947 -60.2385 -63.83 175.8094 57.3763 50.5179 -69.8426 171.7242 178.5486 58.1115 -60.3186 -63.967 175.5959 57.1657 50.3245 -70.1126 171.4573 -89.9803 90.0006 33.2503 -146.7688 147.4022 -32.6169 179.5523 -60.7169 59.8129 -58.21 61.5208 -177.9494 57.9008 177.6316 -61.8386 179.4884 -60.7844 59.7415 -58.1104 61.6168 -177.8573 57.9137 177.6408 -61.8332 179.9883 0.1637 0.0077 -179.8169 -179.9827 -0.1128 -0.0021 179.8678 -0.0062 -179.9535 179.8217 -0.1257 -0.005 179.961 -179.8771 0.0889 -0.0009 -179.9655 179.9465 -0.0181 0.0065 179.9711 -179.9595 0.005</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 12246 NPrTT= 60469 LenC2= 10969 LenP2D= 34633.</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= 224 RedAO= T EigKep= 1.02D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 16 out of a maximum of 246</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00094 0.00217 0.00297 0.00359 0.00386 0.00422 0.00493 0.00501 0.00639 0.00890 0.00979 0.01617 0.02156 0.02157 0.02157 0.02158 0.02181 0.02209 0.02213 0.02245 0.02641 0.03481 0.03572 0.03576 0.03614 0.04260 0.04419 0.04696 0.04836 0.04847 0.04892 0.04952 0.05149 0.05515 0.05544 0.05545 0.05577 0.05602 0.05608 0.05695 0.05806 0.08357 0.08425 0.08528 0.08687 0.09026 0.09535 0.09692 0.09751 0.12258 0.12271 0.12303 0.12491 0.12911 0.12986 0.13088 0.14128 0.15944 0.15993 0.15997 0.16000 0.16000 0.16001 0.16009 0.16012 0.16018 0.16024 0.16300 0.19258 0.20106 0.21759 0.21877 0.21988 0.22003 0.22101 0.22323 0.22553 0.23419 0.23602 0.24305 0.24787 0.28689 0.29296 0.29598 0.29747 0.30143 0.30330 0.30642 0.31316 0.33462 0.33819 0.33861 0.33977 0.33991 0.34070 0.34080 0.34106 0.34219 0.34252 0.34256 0.34269 0.34281 0.34285 0.34293 0.34321 0.34327 0.34386 0.34501 0.34574 0.34664 0.35057 0.35230 0.35257 0.35274 0.35280 0.35597 0.36700 0.37686 0.40821 0.42285 0.42353 0.42964 0.46413 0.46984 0.47704 0.49765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88799708D-08.</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">0.00282940 0.00000465 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000280 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">2.81396 2.81384 2.80335 2.92076 2.09089 2.11664 2.92041 2.09182 2.11666 2.93839 2.11522 2.08826 2.91898 2.09803 2.09636 2.91894 2.09806 2.09592 2.87393 2.09157 2.08877 2.91665 2.09135 2.09730 2.91688 2.09092 2.09752 2.68253 2.68203 2.08950 2.09159 2.09187 2.08951 2.09146 2.09184 2.67047 2.07419 2.67088 2.07395 2.67293 2.07150 2.67264 2.07148 2.07092 1.96568 1.96873 1.96747 1.98217 1.88126 1.93835 1.88894 1.91059 1.85744 1.98289 1.88486 1.93554 1.88758 1.91168 1.85613 1.96718 1.95218 1.89611 1.90367 1.88438 1.85576 1.98112 1.88854 1.91971 1.91377 1.90519 1.85097 1.97892 1.89027 1.91898 1.91333 1.90548 1.85258 1.94963 1.90530 1.87817 1.92185 1.93847 1.86798 1.96982 1.89156 1.90439 1.92569 1.91189 1.85692 1.96857 1.89193 1.90396 1.92567 1.91222 1.85805 2.10984 2.10825 2.06436 1.94500 1.93698 1.94150 1.88032 1.88041 1.87668 1.94556 1.93607 1.94097 1.88015 1.88067 1.87752 2.11173 2.08201 2.08941 2.11174 2.08125 2.09018 2.09654 2.09317 2.09347 2.09652 2.09280 2.09385 2.08548 2.09886 2.09884 2.69980 0.60727 -1.42104 -1.33201 2.85864 0.83033 -1.36397 2.82546 0.79815 2.66719 0.57344 -1.45387 2.64240 -1.48824 0.55483 -1.39035 0.76220 2.80527 -1.11977 3.03504 1.02042 0.96840 -1.15997 3.10858 2.98607 0.85769 -1.15693 -1.13911 3.01648 0.99935 0.95311 -1.17449 3.09156 2.96905 0.84145 -1.17568 -3.10771 1.04583 -0.97564 0.99618 -1.13346 3.12825 -1.01338 3.14017 1.11869 3.09420 0.95597 -1.05920 -1.07471 3.07024 1.05508 0.94602 -1.19221 3.07581 3.09545 0.95781 -1.05867 -1.07305 3.07250 1.05601 0.94953 -1.18810 3.07860 -1.48078 1.61886 0.63931 -2.54423 2.70535 -0.47819 3.13321 -1.05433 1.03439 -1.03096 1.06468 -3.12979 1.00765 3.10329 -1.09118 3.12873 -1.05926 1.02956 -1.03584 1.05935 -3.13502 1.00433 3.09953 -1.09484 3.10083 -0.05029 0.00016 3.13222 -3.10093 0.04842 -0.00021 -3.13405 -0.00102 3.13672 -3.13305 0.00469 0.00114 -3.13547 3.13494 -0.00167 0.00193 3.13834 -3.13581 0.00060 -0.00198 -3.13840 3.13462 -0.00179</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000006 0.014557 0.002829</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.493560e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">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 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 14 34 35 36 37 38 39 15 40 16 41 17 42 17 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4891 1.489 1.4835 1.5456 1.1065 1.1201 1.5454 1.1069 1.1201 1.5549 1.1193 1.1051 1.5447 1.1102 1.1093 1.5446 1.1102 1.1091 1.5208 1.1068 1.1053 1.5434 1.1067 1.1098 1.5435 1.1065 1.11 1.4195 1.4193 1.1057 1.1068 1.107 1.1057 1.1068 1.107 1.4131 1.0976 1.4134 1.0975 1.4145 1.0962 1.4143 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 3 1 1 1 5 5 18 1 1 1 6 6 20 1 1 1 7 7 22 2 2 2 8 8 24 3 3 3 9 9 26 4 4 4 10 10 28 5 5 5 11 11 30 6 6 6 12 12 32 7 7 13 8 8 8 34 34 35 9 9 9 37 37 38 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16</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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">3 4 4 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 16 41 41 17 42 42 17 43 43 16 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">112.6249 112.8 112.7279 113.5702 107.7883 111.0592 108.2284 109.4689 106.4235 113.6112 107.9947 110.8984 108.1504 109.5311 106.3485 112.7108 111.8519 108.639 109.0724 107.9668 106.3271 113.5099 108.2051 109.9914 109.6511 109.1596 106.0526 113.3838 108.3047 109.9494 109.6256 109.1761 106.1452 111.7057 109.1656 107.6113 110.1139 111.0663 107.0271 112.8625 108.3783 109.1133 110.3339 109.5431 106.3936 112.7907 108.3998 109.0887 110.3325 109.562 106.4586 120.8847 120.7938 118.2793 111.4402 110.9807 111.24 107.7344 107.7394 107.5259 111.4724 110.9287 111.2091 107.7247 107.7546 107.574 120.9931 119.2906 119.7141 120.9936 119.2466 119.7583 120.1228 119.9297 119.9471 120.122 119.9086 119.9687 119.4891 120.2556 120.2546</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 14 14 7 7 13 13 10 10 40 40 10 10 41 41 13 13 42 42 14 14 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">5 18 19 5 18 19 6 20 21 6 20 21 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 42 17 42 17 43 17 43 16 44 16 44 15 44 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">154.6874 34.7942 -81.4196 -76.3187 163.7881 47.5743 -78.1498 161.887 45.7307 152.819 32.8558 -83.3005 151.3981 -85.2698 31.7896 -79.6612 43.6709 160.7302 -64.1581 173.8953 58.4656 55.485 -66.4616 178.1087 171.0889 49.1423 -66.2874 -65.2659 172.8317 57.2585 54.6089 -67.2934 177.1334 170.1141 48.2118 -67.3614 -178.0589 59.9219 -55.9003 57.0769 -64.9423 179.2355 -58.0621 179.9187 64.0965 177.2846 54.773 -60.6874 -61.5766 175.9118 60.4513 54.2028 -68.3088 176.2308 177.3561 54.8785 -60.6575 -61.4813 176.041 60.505 54.4043 -68.0733 176.3907 -84.8424 92.7541 36.6297 -145.7738 155.005 -27.3984 179.5198 -60.4086 59.2659 -59.0698 61.0018 -179.3237 57.7339 177.8055 -62.5199 179.2633 -60.691 58.9892 -59.3492 60.6965 -179.6232 57.5441 177.5898 -62.73 177.6646 -2.8814 0.009 179.463 -177.6701 2.7741 -0.0122 -179.5681 -0.0586 179.7207 -179.5103 0.2689 0.0651 -179.6492 179.6187 -0.0957 0.1103 179.8137 -179.6689 0.0345 -0.1136 -179.8169 179.6006</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-1.3637"
                                 y3="0.2338"
                                 z3="0.4084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.1400"
                                 y3="-0.5616"
                                 z3="1.3614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.6481"
                                 y3="1.6543"
                                 z3="0.5736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.0669"
                                 y3="-0.0284"
                                 z3="0.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8876"
                                 y3="-2.0517"
                                 z3="1.1385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1423"
                                 y3="1.9203"
                                 z3="0.3982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8894"
                                 y3="0.7441"
                                 z3="-0.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3101"
                                 y3="-2.4794"
                                 z3="-0.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6150"
                                 y3="1.5171"
                                 z3="-0.9990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3640"
                                 y3="0.4653"
                                 z3="-0.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0294"
                                 y3="-3.9539"
                                 z3="-0.5096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.1084"
                                 y3="1.7457"
                                 z3="-1.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1281"
                                 y3="1.2643"
                                 z3="0.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9319"
                                 y3="-0.5856"
                                 z3="-1.0146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4921"
                                 y3="1.0065"
                                 z3="0.6631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2960"
                                 y3="-0.8435"
                                 z3="-0.8785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0761"
                                 y3="-0.0474"
                                 z3="-0.0397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2186"
                                 y3="-0.4309"
                                 z3="1.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8923"
                                 y3="-0.2996"
                                 z3="2.3981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.1481"
                                 y3="2.2664"
                                 z3="-0.1822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3286"
                                 y3="2.0181"
                                 z3="1.5586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.3995"
                                 y3="0.2218"
                                 z3="1.5921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.3070"
                                 y3="-1.0821"
                                 z3="0.4088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5066"
                                 y3="-2.6022"
                                 z3="1.8606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.8631"
                                 y3="-2.3595"
                                 z3="1.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2979"
                                 y3="3.0026"
                                 z3="0.5081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7603"
                                 y3="1.4765"
                                 z3="1.1844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.7721"
                                 y3="1.8287"
                                 z3="-0.3657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5657"
                                 y3="0.4884"
                                 z3="-1.4746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7747"
                                 y3="-1.9055"
                                 z3="-1.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3803"
                                 y3="-2.2886"
                                 z3="-0.4105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.4126"
                                 y3="0.4590"
                                 z3="-1.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0740"
                                 y3="2.0957"
                                 z3="-1.7572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.3462"
                                 y3="-4.2401"
                                 z3="-1.5175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.9603"
                                 y3="-4.1701"
                                 z3="-0.4155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.5714"
                                 y3="-4.5792"
                                 z3="0.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.4233"
                                 y3="1.4595"
                                 z3="-2.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6808"
                                 y3="1.1482"
                                 z3="-0.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.3634"
                                 y3="2.7997"
                                 z3="-1.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.6828"
                                 y3="2.0857"
                                 z3="1.0812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3323"
                                 y3="-1.2123"
                                 z3="-1.6686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.0994"
                                 y3="1.6257"
                                 z3="1.3168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.7507"
                                 y3="-1.6644"
                                 z3="-1.4251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.1380"
                                 y3="-0.2485"
                                 z3="0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.464074 0.000000 1.458079 2.402667 0.000000 1.463974 2.402637 2.402646 0.000000 2.455815 1.527674 3.756449 2.868973 0.000000 2.451082 2.844677 1.527794 3.758691 4.230733 0.000000 2.466868 3.766692 2.886017 1.529213 4.251260 4.285916 0.000000 2.951966 2.522009 4.270051 3.516818 1.529232 4.526942 4.545718 0.000000 2.948896 3.473918 2.522021 4.292246 4.504348 1.529112 4.602296 4.267285 0.000000 3.803383 4.912717 4.276888 2.510880 5.148798 5.739181 1.507868 5.524517 6.109760 0.000000 4.338515 3.875638 5.724563 4.580506 2.520854 6.047220 5.531129 1.520364 5.717122 6.234665 0.000000 4.335784 4.532273 3.875710 5.742490 5.488314 2.520783 6.122502 5.147401 1.520408 7.629871 6.511637 0.000000 4.610020 5.637628 4.792322 3.323303 6.043750 6.305939 2.500089 6.649876 6.918257 1.386839 7.409734 8.423230 0.000000 4.598753 5.600904 5.340031 3.323624 5.478400 6.720970 2.500210 5.623438 6.876299 1.386752 6.017887 8.372899 2.416084 0.000000 5.912050 6.850643 6.174926 4.545451 7.090780 7.693456 3.781862 7.699846 8.291463 2.401878 8.277122 9.801794 1.394795 2.789925 0.000000 5.903295 6.820463 6.609079 4.545680 6.615508 8.037217 3.781961 6.833003 8.256565 2.401780 7.058425 9.758662 2.789717 1.394921 2.416089 0.000000 6.461493 7.368825 6.963245 5.046848 7.341559 8.462015 4.281227 7.779622 8.882744 2.773359 8.122172 10.402699 2.415890 2.416130 1.394880 1.394961 0.000000 2.138584 1.093285 2.694108 3.376084 2.099713 2.498417 4.597217 2.700681 2.993930 5.862660 4.109231 3.756879 6.607731 6.552439 7.864698 7.818326 8.401547 0.000000 2.126697 1.097609 2.684429 2.689724 2.157885 3.238836 4.120391 3.468723 4.219998 5.102553 4.671983 5.220704 5.581294 5.916183 6.743640 7.023318 7.386817 1.765843 0.000000 2.127617 3.371076 1.093572 2.704836 4.575707 2.105584 2.558165 4.886733 2.704479 3.949075 6.290947 4.114640 4.448955 5.047098 5.840697 6.308291 6.641885 3.685675 3.714315 0.000000 2.123186 2.711477 1.097568 2.665044 4.129435 2.155366 3.256445 4.952359 3.466979 4.420282 6.358723 4.669551 4.636203 5.617159 5.975433 6.764934 6.916721 3.109887 2.528686 1.767659 0.000000 2.123715 2.667583 2.698530 1.098683 3.256590 4.105441 2.170436 4.254045 4.950536 2.745414 5.268128 6.347186 3.109066 3.722879 4.269446 4.735128 4.960426 3.693352 2.484722 3.118268 2.492819 0.000000 2.126695 2.676971 3.367114 1.093460 2.507759 4.572985 2.103202 3.042890 4.911194 2.672575 3.814375 6.309887 3.671266 3.026992 4.684227 4.198356 4.900619 3.680260 3.067009 3.698520 3.688966 1.763210 0.000000 3.384967 2.132521 4.528927 3.859967 1.098927 4.795387 5.301027 2.140777 5.135611 6.151802 2.769957 5.903924 6.962606 6.473850 7.964830 7.541290 8.224079 2.367911 2.442998 5.451772 4.777663 4.061094 3.512089 0.000000 2.809891 2.205211 4.166165 2.631796 1.093954 4.944774 4.003910 2.186644 5.310445 4.605216 2.724976 6.427450 5.455979 4.818991 6.364288 5.827404 6.526855 3.046996 2.522852 4.886864 4.406430 2.882318 1.979848 1.732986 0.000000 3.378953 3.843485 2.131676 4.529167 5.285102 1.098937 4.854414 5.624036 2.139769 6.258164 7.144067 2.769968 6.656991 7.348755 8.043167 8.624527 8.928968 3.511474 4.056148 2.374899 2.439453 4.751702 5.448847 5.819725 5.951367 0.000000 2.808945 2.609704 2.205919 4.157305 3.994660 1.094072 4.984943 4.456515 2.188606 6.384623 5.945998 2.726101 6.922942 7.339850 8.282195 8.633767 9.050009 1.983601 2.849039 3.052069 2.519230 4.363992 4.867332 4.320278 4.810629 1.732102 0.000000 2.775712 4.144482 2.601935 2.198092 4.939041 3.989293 1.094722 5.298047 4.443513 2.096684 6.427097 5.935789 2.581932 3.303733 3.946244 4.452133 4.706426 4.858888 4.389451 1.977984 2.855126 2.560066 3.047774 5.944675 4.818561 4.325097 4.803072 0.000000 2.707969 4.057858 3.233474 2.172090 4.393072 4.393971 1.098217 4.305219 4.331590 2.142485 5.234482 5.819723 3.342861 2.638935 4.500534 4.005550 4.763374 4.746943 4.654086 2.787237 3.889557 3.082750 2.465886 5.487658 4.269540 5.017938 5.173094 1.751760 0.000000 2.611456 2.768920 3.907111 3.081844 2.178147 4.307200 3.801110 1.095452 3.886125 4.823923 2.129203 4.946093 6.042785 4.888202 7.115140 6.164799 7.167305 3.069040 3.789058 4.303394 4.722691 4.017139 2.662103 3.063829 2.606394 5.364781 4.504672 4.568821 3.377025 0.000000 3.331632 2.767761 4.417627 4.238336 2.164180 4.292491 5.237342 1.096427 3.858078 6.371107 2.146620 4.454020 7.474053 6.565746 8.601452 7.825147 8.756208 2.490051 3.749466 5.077683 5.160862 4.959779 3.965233 2.453486 3.082572 5.370979 4.106590 5.847785 4.941149 1.763726 0.000000 2.612173 3.033554 2.770270 3.934805 3.752341 2.179580 4.374380 3.272919 1.095185 5.844155 4.675291 2.128858 6.811683 6.432484 8.138860 7.824318 8.582072 2.600609 3.975648 3.069666 3.789825 4.728952 4.334333 4.419933 4.584314 3.063935 2.612175 4.480795 3.988138 2.881077 2.857914 0.000000 3.328907 4.202293 2.767789 4.451697 5.195532 2.163603 4.384792 4.871754 1.096506 5.858657 6.264611 2.146262 6.661479 6.619038 8.018109 7.982976 8.600396 3.922503 4.939676 2.493763 3.747929 5.176342 5.120657 5.956566 5.873671 2.450343 3.083412 4.098786 3.988821 4.268956 4.596684 1.762997 0.000000 4.968921 4.675676 6.293170 5.285951 3.471850 6.500324 6.036261 2.159541 5.918112 6.766413 1.094594 6.601554 8.027875 6.439458 8.890679 7.487592 8.651772 4.782597 5.573642 6.749297 7.047196 6.092375 4.552259 3.757659 3.749519 7.580600 6.479156 6.919593 5.553352 2.452116 2.470458 4.829284 6.381968 0.000000 4.498431 4.191699 5.947691 4.380697 2.786112 6.520445 5.250948 2.168479 6.303344 5.705172 1.094793 7.264450 6.865582 5.325109 7.595343 6.237734 7.319563 4.671319 4.875012 6.443464 6.505885 5.016802 3.438206 3.167015 2.542922 7.600331 6.502597 6.244141 5.015176 2.484248 3.065366 5.296398 6.747454 1.772011 0.000000 4.966293 4.202363 6.312163 5.273144 2.779124 6.527326 6.383987 2.168567 6.301461 7.076203 1.094660 6.952412 8.169043 6.908506 9.016712 7.892715 8.892825 4.323625 4.855623 7.002821 6.848047 5.813291 4.533830 2.578201 3.031812 7.622477 6.248223 7.250390 6.192717 3.052545 2.506486 5.297173 6.976029 1.771893 1.774968 0.000000 4.967160 5.233829 4.675675 6.319601 5.985778 3.471688 6.582162 5.371867 2.159524 8.069667 6.603586 1.094506 8.971212 8.680180 10.324378 10.072614 10.820393 4.485050 6.041854 4.786652 5.571493 7.046369 6.781454 6.427725 6.924648 3.756881 3.751302 6.465608 6.107869 5.094066 4.620229 2.451131 2.470044 6.510789 7.397129 7.091399 0.000000 4.496126 4.330358 4.191933 5.956294 5.211522 2.786453 6.582617 4.955340 2.168398 8.074992 6.274342 1.094803 8.863995 8.803425 10.234901 10.182565 10.831021 3.379429 4.957468 4.676427 4.872792 6.481503 6.447507 5.430733 6.231157 3.168650 2.544902 6.489267 6.363818 4.991787 4.135902 2.484426 3.065065 6.425490 7.111176 6.550329 1.771969 0.000000 4.962206 5.230924 4.202008 6.327180 6.346572 2.778421 6.606124 6.144798 2.168509 8.103506 7.549026 1.094610 8.766892 8.959481 10.157819 10.324587 10.865142 4.488418 5.774228 4.330829 4.852091 6.832480 7.018902 6.755971 7.250696 2.577670 3.030316 6.246287 6.379847 5.917584 5.495062 3.052103 2.505903 7.675232 8.266290 7.984387 1.771872 1.774991 0.000000 4.500706 5.508730 4.381833 3.401218 6.165218 5.867336 2.716913 6.898438 6.656788 2.159473 7.823825 8.116954 1.086286 3.404449 2.147800 3.875958 3.396236 6.417548 5.324981 4.037899 4.040274 2.991421 4.016404 7.036600 5.693428 6.077658 6.472659 2.410465 3.683150 6.345373 7.623703 6.707205 6.418517 8.488806 7.392383 8.531807 8.759225 8.554640 8.346777 0.000000 4.479459 5.441119 5.393370 3.401286 5.137310 6.637476 2.716233 5.012008 6.577869 2.158842 5.280538 8.022636 3.404107 1.086273 3.876162 2.148578 3.396873 6.315163 5.934502 5.140420 5.852563 4.052718 2.904201 6.148335 4.554552 7.362239 7.244931 3.657794 2.459856 4.213489 5.947692 6.001690 6.338674 5.574833 4.600006 6.237000 8.218725 8.441558 8.702864 4.308254 0.000000 6.673398 7.562750 6.788367 5.349012 7.897672 8.297966 4.652631 8.617590 9.017510 3.387635 9.235121 10.506963 2.154126 3.875994 1.086069 3.400256 2.154042 8.568820 7.332111 6.456683 6.444504 4.912818 5.578866 8.719065 7.171875 8.547777 8.861945 4.647315 5.444245 8.077038 9.497927 8.951564 8.744990 9.893322 8.562250 9.928424 11.089146 10.934908 10.784799 2.471247 4.962227 0.000000 6.659638 7.514153 7.480188 5.349400 7.126645 8.858552 4.652753 7.201314 8.960382 3.387471 7.214548 10.435318 3.875719 2.154148 3.400171 1.086002 2.154044 8.493081 7.785177 7.196654 7.708512 5.620871 4.842389 8.021452 6.308405 9.502532 9.439908 5.399383 4.706509 6.541686 8.217798 8.438050 8.687610 7.550414 6.317701 8.048165 10.669397 10.847685 11.062858 4.961955 2.472316 4.297018 0.000000 7.524955 8.384499 8.031255 6.096349 8.295225 9.536122 5.367216 8.744084 9.968644 3.859348 8.987125 11.488550 3.400018 3.400251 2.154025 2.154113 1.085989 9.431617 8.362070 7.711931 7.944410 5.956401 5.900216 9.137147 7.427234 9.990034 10.109473 5.770141 5.828280 8.158612 9.746162 9.659668 9.678970 9.509148 8.123868 9.727709 11.900403 11.912371 11.948043 4.291423 4.292223 2.480789 2.480835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6298806 0.2128127 0.1769112</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.89682 -9.89665 -9.89520 -9.89355 -9.89314 -9.88476 -9.87809 -9.87801 -9.87356 -9.87280 -9.86821 -9.86795 -0.84719 -0.78423 -0.71880 -0.71735 -0.70077 -0.67549 -0.65522 -0.65406 -0.61835 -0.56960 -0.56389 -0.54598 -0.53205 -0.51899 -0.51306 -0.48514 -0.45995 -0.43618 -0.42810 -0.42003 -0.40716 -0.40079 -0.39112 -0.38854 -0.37712 -0.37410 -0.36933 -0.36029 -0.35841 -0.34656 -0.33958 -0.32550 -0.32128 -0.31541 -0.31086 -0.30294 -0.29788 -0.29054 -0.28523 -0.28037 -0.27797 -0.27485 -0.27081 -0.26828 -0.26695 -0.22402 -0.21510 -0.15848</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03042 -0.02520 0.07754 0.08404 0.09127 0.09443 0.09901 0.10695 0.11256 0.11899 0.12589 0.12793 0.13521 0.13941 0.14209 0.14527 0.14872 0.15068 0.15640 0.15845 0.16241 0.16491 0.17672 0.17898 0.18460 0.18525 0.19007 0.19586 0.19638 0.20106 0.20944 0.21095 0.21849 0.22076 0.22863 0.23143 0.23421 0.24330 0.24400 0.25113 0.25488 0.26575 0.27128 0.27809 0.28667 0.28743 0.28894 0.29134 0.29697 0.30457 0.30911 0.31751 0.32684 0.33260 0.33690 0.34550 0.35039 0.35934 0.36579 0.36969 0.37098 0.38448 0.39003 0.39532 0.40312 0.40495 0.41445 0.41979 0.42399 0.42840 0.43747 0.44440 0.44834 0.45206 0.47239 0.48082 0.48912 0.49974 0.50258 0.51511 0.52293 0.53594 0.53920 0.55307 0.57565 0.59296 0.60661 0.61860 0.63107 0.66479 0.66622 0.67822 0.68463 0.70628 0.76075 0.76784 0.83394 0.84808 0.86673 0.89286 0.90824 0.91940 0.92191 0.92989 0.94245 0.94327 0.97078 0.98079 0.99320 1.00740 1.02041 1.03233 1.04257 1.05374 1.06756 1.07834 1.09112 1.10038 1.10614 1.11198 1.11272 1.13284 1.14157 1.14307 1.16600 1.19115 1.21586 1.22607 1.23459 1.24335 1.26532 1.28174 1.28824 1.30497 1.34548 1.35869 1.38057 1.42207 1.43610 1.46620 1.51170 1.61795 22.34252 22.51016 22.53461 22.54234 22.56745 22.59219 22.62396 22.63132 22.66492 22.67312 22.68028 22.69334 22.69790 22.70399 22.71619 22.81284 31.57467</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7884 -0.7330 3.2838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4985 0.5575 -1.0560 -0.7884 -0.7330 3.2838</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.9761 23.3223 -1.3530 24.3097 -10.6596 16.1523 15.7368 0.6753 2.0164 16.3571</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6087.5361 -2034.6259 -603.6800 25.2780 -10.2291 -5.9513 -5.8521 -18.9581 1.9187 -1374.1044 -1162.4595 -423.8058 65.6675 -9.6733 9.5012</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="-1.312736"
                                 y3="0.148871"
                                 z3="0.861442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.936144"
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                                 x3="4.398756"
                                 y3="-0.808111"
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                                 id="a17"
                                 x3="5.167253"
                                 y3="0.24714"
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                                 y3="-0.835739"
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                                 x3="-1.909518"
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                                 id="a27"
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                                 id="a38"
                                 x3="-5.288956"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.060094"
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                                 z3="-1.478942">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.614086"
                                 y3="2.437159"
                                 z3="0.484026">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.402229"
                                 y3="-1.513752"
                                 z3="-1.300314">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.106157"
                                 y3="2.240438"
                                 z3="0.631046">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.894803"
                                 y3="-1.714584"
                                 z3="-1.158391">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.258222"
                                 y3="0.162081"
                                 z3="-0.18908">
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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 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.948404 4.173875 2.190963 3.955344 4.872148 3.533984 5.122601 6.377673 4.757279 5.420756 6.267097 6.725080 7.426168 7.628669 2.588315 2.711067 1.782668 0.000000 2.165564 2.977362 2.651216 1.119329 3.944731 4.169668 2.192751 4.947074 4.839854 2.767091 6.116402 6.351257 3.090733 3.812326 4.267720 4.817637 5.009617 3.813419 2.780667 2.550840 2.741591 0.000000 2.114164 2.522535 3.393391 1.105057 2.752084 4.637525 2.167725 3.747818 5.029908 2.751927 4.639922 6.454471 3.715806 3.181735 4.742376 4.335670 5.003364 3.601206 2.589545 3.597430 3.770479 1.780309 0.000000 3.468040 2.166491 4.617212 4.094664 1.110228 5.076275 5.303777 2.184491 5.676920 6.240270 2.835295 6.532172 7.268996 6.421452 8.289756 7.555696 8.421052 2.518454 2.429820 5.519110 4.766845 4.693076 3.564652 0.000000 2.795211 2.189040 4.244501 2.896998 1.109346 4.998581 3.868260 2.177474 5.330665 4.644985 2.769355 6.442465 5.786396 4.685845 6.750943 5.832769 6.774963 3.088450 2.568688 4.868232 4.638750 3.689594 2.139435 1.773244 0.000000 3.468279 4.101487 2.167653 4.612396 5.344636 1.110247 5.067470 5.361240 2.184158 6.460786 6.867465 2.832865 6.859340 7.616309 8.253939 8.894827 9.180215 3.568571 4.648509 2.524747 2.426706 4.765245 5.519088 6.011757 6.024475 0.000000 2.785917 2.914391 2.188167 4.230495 3.916095 1.109114 4.954687 3.806320 2.177499 6.429154 5.301420 2.769733 7.125358 7.353906 8.511585 8.704523 9.222607 2.153363 3.680034 3.087181 2.576090 4.652149 4.864654 4.488582 4.771633 1.774151 0.000000 2.781518 4.231454 2.922361 2.184685 4.950692 3.891056 1.106809 5.236376 3.736145 2.166935 6.335784 5.226185 2.729383 3.401236 4.115711 4.590251 4.879836 4.855817 4.653826 2.176874 3.713549 2.547973 3.082159 5.989148 4.731573 4.487438 4.737013 0.000000 2.725425 3.895448 3.598628 2.163233 4.037749 4.385178 1.105328 4.108911 3.995086 2.177866 4.915887 5.366726 3.439661 2.704053 4.621802 4.102549 4.890592 4.663499 4.506531 3.344032 4.506531 3.089235 2.494236 5.120604 3.628309 5.277441 4.934593 1.778553 0.000000 2.744098 2.774049 3.805692 3.578055 2.165339 3.800137 3.945546 1.106696 3.520185 5.206593 2.189530 4.312719 6.448756 5.462195 7.645306 6.831609 7.814938 3.042668 3.828990 4.409651 4.628738 4.617696 3.530529 3.086407 2.546500 4.904141 3.567802 4.412248 3.257184 0.000000 3.514469 2.833165 4.331266 4.659986 2.177244 4.034456 5.412662 1.109845 4.142805 6.704797 2.181730 4.559446 7.853302 7.018612 9.069114 8.354964 9.295555 2.571110 3.798838 5.225503 4.870095 5.517936 4.568991 2.513233 3.090869 5.022319 3.320748 5.811168 4.904334 1.774781 0.000000 2.756118 3.637793 2.772561 3.777983 4.077231 2.165435 3.703168 3.446602 1.106467 5.192820 4.668890 2.189444 6.129694 5.946229 7.494470 7.344956 8.028245 3.569157 4.654279 3.029350 3.830448 4.594419 4.413599 5.042309 4.528790 3.086236 2.545147 3.471051 3.248511 2.536805 3.470085 0.000000 3.527676 4.699279 2.830107 4.310359 5.514655 2.176991 3.979327 5.142159 1.109959 5.359416 6.419796 2.182163 5.947457 6.388516 7.328209 7.691607 8.105626 4.594286 5.514630 2.558791 3.790767 4.818578 5.227739 6.477259 5.902600 2.512872 3.090739 3.257859 3.864119 4.251928 5.128290 1.775441 0.000000 5.191353 4.780366 6.288633 5.881370 3.536327 6.099050 6.205885 2.202813 5.701650 7.228098 1.105715 6.010394 8.582830 7.077712 9.620112 8.301517 9.500085 4.913303 5.679706 6.951416 7.011934 6.920291 5.508743 3.841964 3.795717 7.154150 5.609115 6.805258 5.362010 2.545035 2.526054 4.737603 6.506885 0.000000 4.666108 4.270415 6.022384 4.946366 2.844641 6.278775 5.310283 2.197848 6.055979 6.069780 1.106820 6.767644 7.433000 5.724833 8.327429 6.841943 8.073806 4.786481 4.972422 6.594769 6.684775 5.953516 4.314322 3.219616 2.586904 7.383165 5.946183 6.131850 4.551270 2.550966 3.108497 5.025682 6.708997 1.786960 0.000000 5.151414 4.296799 6.363192 5.770550 2.839766 6.423608 6.474563 2.201240 6.445149 7.392871 1.106970 6.938458 8.675554 7.223439 9.646057 8.360635 9.509749 4.490636 4.931843 7.163472 6.845509 6.666029 5.188821 2.652049 3.110635 7.461853 5.800318 7.205134 5.848020 3.115612 2.554426 5.564544 7.303529 1.787137 1.785594 0.000000 5.202603 5.938647 4.778862 6.264036 6.350077 3.535876 6.008131 5.411573 2.203328 7.423947 6.403412 1.105721 8.234994 8.191668 9.587861 9.550752 10.185997 5.547004 6.948771 4.902341 5.678135 6.975114 6.957363 7.177069 6.935022 3.838933 3.796997 5.517984 5.520980 4.618775 5.070351 2.547251 2.525811 6.087589 6.930937 7.254621 0.000000 4.667137 4.993884 4.269453 5.998185 5.430156 2.844781 6.192167 4.550960 2.197242 7.702308 5.665921 1.106751 8.555391 8.476761 9.948270 9.880744 10.550572 4.347807 5.979612 4.779286 4.976716 6.672133 6.595092 6.067166 6.235354 3.219543 2.588646 5.866859 5.786913 4.066494 3.916678 2.548163 3.108290 5.456483 6.405011 6.321928 1.786798 0.000000 5.153892 5.803197 4.292586 6.342903 6.575671 2.835871 6.364026 5.943437 2.200942 7.819016 7.186586 1.106953 8.425626 8.799682 9.824166 10.147835 10.613365 5.208736 6.657902 4.484184 4.925261 6.819547 7.163131 7.298280 7.294428 2.646149 3.107949 5.745055 6.162048 5.316618 5.442050 3.115215 2.555786 7.060932 7.806565 7.901806 1.787301 1.786075 0.000000 4.560553 5.761665 4.598279 3.401413 6.579571 5.891383 2.759773 7.275871 6.087383 2.178165 8.301028 7.582970 1.097616 3.432604 2.177021 3.917450 3.442565 6.522543 5.708419 3.762376 4.871308 2.931144 4.028504 7.457152 6.137300 6.239139 6.739560 2.541606 3.769307 6.631720 7.931827 5.961604 5.516503 8.939105 7.932409 9.042983 7.939278 8.248961 7.929683 0.000000 4.608521 5.352834 5.739200 3.522497 5.038577 6.736274 2.756743 5.350258 6.451918 2.177342 5.594250 7.778626 3.432233 1.097487 3.917347 2.177589 3.442771 6.350571 5.659336 5.509560 6.429108 4.177620 3.107453 5.909450 4.138054 7.644088 7.162493 3.713933 2.480956 4.799958 6.386551 5.620370 6.333991 6.157345 4.783215 6.374704 7.858868 8.102513 8.622613 4.340329 0.000000 6.754992 7.776485 7.010632 5.383907 8.364715 8.359776 4.735027 9.166258 8.515266 3.454996 9.954015 10.008661 2.178166 3.916055 1.096189 3.438115 2.179530 8.669966 7.563325 6.246649 7.196461 4.890868 5.620017 9.148431 7.684244 8.733725 9.155188 4.824814 5.575408 8.592598 9.966445 8.275564 7.932635 10.645039 9.372830 10.640481 10.284498 10.663594 10.398114 2.504142 5.013514 0.000000 6.788647 7.479795 7.808531 5.462534 7.215605 8.976715 4.733678 7.726148 8.780144 3.454768 7.838326 10.158018 3.916027 2.178130 3.438275 1.096181 2.179615 8.542655 7.528183 7.433102 8.332826 5.727922 5.001950 7.937821 6.204769 9.788847 9.472183 5.533809 4.798291 7.271653 8.786094 8.033153 8.522107 8.442800 6.911487 8.488291 10.222296 10.550906 10.936548 5.013599 2.504676 4.346143 0.000000 7.643505 8.485654 8.320588 6.183527 8.631688 9.644999 5.470018 9.357853 9.629798 3.949856 9.773020 11.102074 3.444447 3.444518 2.182588 2.182438 1.095885 9.516735 8.330171 7.728193 8.649342 6.011282 6.006793 9.356711 7.719375 10.244121 10.304557 5.956365 5.967116 8.857205 10.328022 9.119851 9.177076 10.449039 8.967208 10.417485 11.258080 11.644848 11.693613 4.348422 4.348786 2.513847 2.514030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5665052 0.2075902 0.1752645</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= 219 219 219 219 219 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 12246 NPrTT= 60469 LenC2= 10913 LenP2D= 34254.</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= 224 RedAO= T EigKep= 1.13D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44.</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">-679.237636876254</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.379804771284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142167895031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.655951155905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276146384621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.656578700294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000627544388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660844732929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004266032636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660985943218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141210289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.661002108763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016165545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.661005362191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003253428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895332238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000110029952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895855780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895825275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895879982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895882436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895882786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.660895882770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-679.660895883</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">6.770751444587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.003025104662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.433313512024e+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=323400102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172302 IEndB=      172302 NGot=  4160749568 MDV=  3843044667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044667 LenY=  3842994050</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=  25200 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">-4.70831423e-02 9.84529753e-02 2.91334258e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002237879 -0.001525130 -0.002101738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004189900 -0.018824622 -0.002459181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018740989 0.005446257 -0.002247755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965664 0.003449976 -0.016041440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012677759 -0.003700652 0.003337561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472951 0.013451073 -0.006249529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010294978 0.007010583 -0.003916530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007379392 -0.005072105 -0.001322654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007736572 -0.003849415 0.002756273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030788460 0.004620933 -0.005654727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002687210 -0.004709968 -0.003056220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829413 0.001729630 -0.004372065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009252301 0.007868824 0.010130573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007484819 -0.012431674 -0.006668836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007007070 0.007238618 0.008328103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005204087 -0.010311079 -0.006296836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013388129 -0.002625415 0.001345858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004595854 0.006223035 -0.003513648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782396 0.005386474 0.014521290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006049983 -0.000095657 -0.004694042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006354765 0.005075221 0.014124058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006009953 0.003893493 0.012726856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002521426 -0.006971141 0.000587667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004417945 -0.004060236 0.005310853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007561946 -0.000332365 -0.001203961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220765 0.007989854 0.000805482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002917353 -0.005882547 0.003730502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005075363 0.005699752 0.002913919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005514980 -0.003674925 -0.002735956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935329 0.008119980 -0.001921540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006998193 0.003900309 -0.000243384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006321221 -0.005627299 0.000569215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006163979 0.002999641 -0.004004912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001364691 -0.004565088 -0.006503248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006988530 -0.002578088 0.000809439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002770356 -0.006042221 0.004686639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004785145 -0.001274420 -0.006394851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782170 -0.003364325 0.004691540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802936 0.007188140 0.001222869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004827712 0.004988016 0.002082313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005486097 -0.002338173 -0.004044612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004313766 0.003854332 0.004006249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394044 -0.005112334 -0.003555166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006788307 -0.001165262 0.000515571</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030788460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006797173</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681569498014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681638762120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069264106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831529436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192767317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831642090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831839183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831917224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831926228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831926571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681831926580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-679.681831927</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.758501070427e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.952412204763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408771087014e+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=323400102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172302 IEndB=      172302 NGot=  4160749568 MDV=  3843044667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044667 LenY=  3842994050</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-13.980145 -9.913904 -9.911826 -9.911299 -9.909872 -9.902400 -9.902269 -9.901181 -9.899644 -9.899543 -9.891838 -9.884590 -9.884265 -9.879828 -9.879171 -9.875229 -9.874521 -0.829277 -0.772383 -0.710377 -0.709631 -0.694460 -0.668804 -0.649905 -0.648503 -0.615068 -0.566558 -0.562352 -0.540873 -0.529526 -0.515271 -0.510913 -0.486340 -0.454333 -0.428942 -0.422038 -0.409498 -0.401237 -0.393767 -0.390512 -0.383786 -0.369268 -0.368676 -0.364923 -0.359528 -0.358596 -0.346598 -0.337084 -0.325586 -0.317592 -0.314034 -0.308043 -0.304909 -0.298351 -0.291139 -0.286742 -0.284594 -0.278990 -0.277725 -0.271434 -0.269399 -0.266741 -0.221274 -0.213257 -0.154873 -0.033535 -0.031903 0.077734 0.081497 0.084912 0.087127 0.095264 0.101348 0.111227 0.114100 0.117998 0.122047 0.126607 0.130974 0.133478 0.138213 0.139192 0.144449 0.149040 0.156620 0.159908 0.164363 0.166349 0.173619 0.176533 0.183544 0.185692 0.187906 0.191709 0.193595 0.199183 0.201669 0.208580 0.212555 0.218108 0.223759 0.227085 0.230496 0.237876 0.242835 0.247261 0.253554 0.258185 0.270296 0.278019 0.286614 0.287256 0.290166 0.292670 0.303226 0.307040 0.311894 0.315299 0.326797 0.328055 0.333261 0.344715 0.351732 0.360012 0.361399 0.365765 0.375090 0.380067 0.383814 0.389540 0.395678 0.400912 0.405410 0.407804 0.412988 0.414885 0.425299 0.436054 0.441879 0.452347 0.461156 0.467524 0.476176 0.491299 0.499042 0.506522 0.512752 0.524238 0.534946 0.568482 0.580616 0.586066 0.607022 0.619307 0.633448 0.637909 0.662530 0.676129 0.688901 0.752582 0.754726 0.806991 0.836013 0.851222 0.863821 0.895144 0.902494 0.916219 0.919986 0.927679 0.935646 0.945495 0.954453 0.970839 0.993679 1.002950 1.009247 1.040137 1.042588 1.054200 1.059375 1.067219 1.073583 1.087002 1.095270 1.099399 1.105513 1.119388 1.135760 1.145902 1.157423 1.174811 1.200405 1.211274 1.226823 1.235252 1.247274 1.252870 1.300153 1.317053 1.336578 1.374403 1.421334 1.442726 1.447646 1.505161 1.575492 22.328131 22.496708 22.522701 22.532046 22.558287 22.572961 22.613644 22.623632 22.649208 22.658430 22.669912 22.679736 22.682035 22.684989 22.697725 22.781890 31.562816</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">22.049375 15.958292 15.958401 15.958476 15.955742 15.956061 15.955893 15.956369 15.954778 15.955200 15.956131 15.957867 15.957855 15.958810 15.958786 15.957765 15.957739 1.702710 1.480146 1.348697 1.415998 1.438666 1.602455 1.519992 1.403408 1.494461 1.467108 1.435299 1.429060 1.376232 1.370141 1.249343 1.299609 0.999772 1.022681 1.097691 1.180986 1.179431 1.100105 1.010214 1.067033 1.134631 1.154771 1.122507 1.057278 1.106457 1.241342 1.090264 1.091342 1.160558 1.157750 1.104812 1.171156 1.255306 1.394681 1.259078 1.346882 1.271710 1.096583 1.251130 1.238248 1.125133 1.131491 1.212092 1.695078 1.367265 1.432190 0.945047 1.136302 0.987333 1.073064 1.358058 1.325215 1.101374 1.287886 1.046808 1.074161 1.278680 1.203169 1.113324 1.188312 1.130416 1.200795 1.192817 1.157590 1.090303 1.283255 1.244977 1.044905 1.171006 1.016584 1.164724 1.112936 1.122554 1.060143 1.108171 1.461565 1.246678 1.178324 1.337076 1.234590 1.301730 1.266355 1.219369 1.325387 1.254985 1.190187 1.419258 1.229925 1.294923 1.241565 1.356607 1.350911 1.362840 1.435618 1.355483 1.397074 1.708508 1.537976 1.415015 1.609936 1.601945 1.555305 1.898645 1.532478 1.745151 1.664131 1.528520 1.948055 1.704043 1.919315 1.810301 1.979530 1.747326 2.143105 2.093514 1.877383 2.182925 2.105123 2.195243 2.091349 2.308394 2.158825 2.045653 2.068970 2.057145 1.962659 2.229958 1.895987 2.094156 2.217354 2.133440 2.029652 1.873712 2.999699 1.753476 1.975859 1.903275 2.152996 2.333487 2.438904 2.403282 2.383653 2.790517 3.023133 2.858000 2.810679 2.918096 2.826612 2.841681 2.931777 2.880028 2.994009 3.008403 2.992680 2.969155 2.903303 2.961590 2.856164 2.714810 2.786560 2.681707 2.728463 2.638230 2.585615 2.594337 2.630321 2.714668 2.721074 2.625915 2.592137 2.705044 2.665455 2.716648 2.627237 2.664705 2.745536 2.624519 2.771172 2.708066 2.744214 2.755543 2.967194 2.792552 2.798564 3.051237 3.844110 57.408169 57.409989 57.415090 57.412181 57.406263 57.399641 57.406636 57.405767 57.391173 57.394526 57.390458 57.374730 57.394978 57.373725 57.384917 57.381615 80.072295</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.758501070427D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4370.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T04:35:58.000+02:00</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.059460 -0.372234 -0.344315 -0.356464 -0.448877 -0.459942 -0.605640 -0.340136 -0.346005 0.511729 -0.702545 -0.699929 -0.436179 -0.431803 -0.237050 -0.237669 -0.249257 0.216805 0.197666 0.207425 0.189031 0.202646 0.231152 0.202719 0.214130 0.202138 0.216272 0.219494 0.224276 0.231085 0.191686 0.237135 0.194387 0.217225 0.208600 0.205678 0.217550 0.207371 0.205329 0.242612 0.244823 0.228300 0.228785 0.231459</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="60">-9.90240 -9.90227 -9.90118 -9.89964 -9.89954 -9.89184 -9.88459 -9.88426 -9.87983 -9.87917 -9.87523 -9.87452 -0.82928 -0.77238 -0.71038 -0.70963 -0.69446 -0.66880 -0.64991 -0.64850 -0.61507 -0.56656 -0.56235 -0.54087 -0.52953 -0.51527 -0.51091 -0.48634 -0.45433 -0.42894 -0.42204 -0.40950 -0.40124 -0.39377 -0.39051 -0.38379 -0.36927 -0.36868 -0.36492 -0.35953 -0.35860 -0.34660 -0.33708 -0.32559 -0.31759 -0.31403 -0.30804 -0.30491 -0.29835 -0.29114 -0.28674 -0.28459 -0.27899 -0.27772 -0.27143 -0.26940 -0.26674 -0.22127 -0.21326 -0.15487</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03354 -0.03190 0.07773 0.08150 0.08491 0.08713 0.09526 0.10135 0.11123 0.11410 0.11800 0.12205 0.12661 0.13097 0.13348 0.13821 0.13919 0.14445 0.14904 0.15662 0.15991 0.16436 0.16635 0.17362 0.17653 0.18354 0.18569 0.18791 0.19171 0.19360 0.19918 0.20167 0.20858 0.21256 0.21811 0.22376 0.22709 0.23050 0.23788 0.24283 0.24726 0.25355 0.25818 0.27030 0.27802 0.28661 0.28726 0.29017 0.29267 0.30323 0.30704 0.31189 0.31530 0.32680 0.32805 0.33326 0.34472 0.35173 0.36001 0.36140 0.36577 0.37509 0.38007 0.38381 0.38954 0.39568 0.40091 0.40541 0.40780 0.41299 0.41488 0.42530 0.43605 0.44188 0.45235 0.46116 0.46752 0.47618 0.49130 0.49904 0.50652 0.51275 0.52424 0.53495 0.56848 0.58062 0.58607 0.60702 0.61931 0.63345 0.63791 0.66253 0.67613 0.68890 0.75258 0.75473 0.80699 0.83601 0.85122 0.86382 0.89514 0.90249 0.91622 0.91999 0.92768 0.93565 0.94550 0.95445 0.97084 0.99368 1.00295 1.00925 1.04014 1.04259 1.05420 1.05937 1.06722 1.07358 1.08700 1.09527 1.09940 1.10551 1.11939 1.13576 1.14590 1.15742 1.17481 1.20041 1.21127 1.22682 1.23525 1.24727 1.25287 1.30015 1.31705 1.33658 1.37440 1.42133 1.44273 1.44765 1.50516 1.57549 22.32813 22.49671 22.52270 22.53205 22.55829 22.57296 22.61364 22.62363 22.64921 22.65843 22.66991 22.67974 22.68203 22.68499 22.69772 22.78189 31.56282</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.118044 -0.364587 -0.352254 -0.359013 -0.363383 -0.366655 -0.577079 -0.329693 -0.326146 0.514479 -0.695090 -0.696652 -0.410706 -0.419343 -0.230118 -0.227312 -0.244470 0.196994 0.193371 0.191051 0.193506 0.202885 0.218184 0.190564 0.186938 0.188310 0.187222 0.203057 0.218891 0.219242 0.182623 0.220703 0.182889 0.215385 0.206708 0.205128 0.215022 0.208586 0.204121 0.230659 0.232622 0.222363 0.222644 0.226396</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">-8.76798159e-02 7.11622039e-02 3.53148927e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2229 0.1809 0.8976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4832 -103.1121 -109.1388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6577 -1.2905 2.8037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0948 2.4659 -3.5608 -0.6577 -1.2905 2.8037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">102.0088 18.2542 1.4808 29.6788 -2.3461 11.0627 6.2790 -3.0289 3.9533 13.4307</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5954.8291 -2100.2647 -794.0548 -134.8887 9.3361 -167.9820 51.9258 39.9163 47.9626 -1348.6619 -1234.5868 -479.8144 75.8633 2.2313 -56.1801</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-679.6818319</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.386E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.049E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8139809,1.8333632,-2.6473441,-0.4889575,-0.9594719,2.0844997</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H27N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0876798 0.0711622 0.3531489</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.31273597"
                        y3="0.14887055"
                        z3="0.861442">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013861 -0.000003846 0.000011644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008801 -0.000021886 -0.000015798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028914 -0.000005006 -0.000020977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001381 0.000018946 -0.000048553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008506 -0.000007969 0.000009629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000748 0.000022474 -0.000016945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000904 0.000012423 0.000025978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021269 -0.000004016 -0.000005086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019538 -0.000010183 0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026483 -0.000022969 -0.000010119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010212 -0.000006991 -0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004069 0.000005858 -0.000003913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028441 0.000002587 0.000013055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018027 0.000015992 0.000001096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015576 0.000003974 -0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002133 0.000006537 0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004553 -0.000002364 -0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007850 0.000006902 -0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002217 0.000000280 0.000010421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006315 0.000001220 0.000010340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007166 0.000004993 0.000011250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014833 0.000000981 0.000014884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008441 -0.000010845 0.000006157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004594 0.000008481 -0.000001572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008804 0.000002750 -0.000005640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004391 -0.000005123 0.000002738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002694 -0.000016345 0.000006949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011438 -0.000007673 -0.000003446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012437 -0.000005054 -0.000008895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005699 0.000004950 -0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006567 0.000000740 0.000004672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008518 -0.000000646 -0.000001520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005129 0.000001452 -0.000002828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008145 0.000005083 -0.000003629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009374 -0.000001764 0.000005827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001149 0.000002226 -0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002089 -0.000006554 0.000000791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002154 -0.000002771 0.000006034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004281 -0.000001378 0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005760 0.000002993 0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005136 0.000000729 -0.000000963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002508 0.000004584 0.000001318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001171 0.000002257 0.000001167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001073 0.000003967 -0.000000768</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.93614441"
                        y3="-0.85674486"
                        z3="1.765578"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8535319"
                        y3="1.52036017"
                        z3="1.07056829"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.16985652"
                        y3="0.10683694"
                        z3="0.89016394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.89676798"
                        y3="-2.29770095"
                        z3="1.20793395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.23631277"
                        y3="1.74655192"
                        z3="0.41859705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80960357"
                        y3="0.5693344"
                        z3="-0.44947387"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.71838633"
                        y3="-2.47980859"
                        z3="-0.08734402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.20675611"
                        y3="1.6698614"
                        z3="-1.12385216"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32684399"
                        y3="0.47237052"
                        z3="-0.41123919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61485565"
                        y3="-3.90626767"
                        z3="-0.66756725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.60476417"
                        y3="1.83289301"
                        z3="-1.75751185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.11075676"
                        y3="1.52403084"
                        z3="0.13149908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9922127"
                        y3="-0.6938402"
                        z3="-0.87119832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.51739509"
                        y3="1.41572033"
                        z3="0.21291738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.39875604"
                        y3="-0.80811064"
                        z3="-0.79253018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.16725281"
                        y3="0.24713968"
                        z3="-0.24837405"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.99506461"
                        y3="-0.5705272"
                        z3="1.91049696"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.46079696"
                        y3="-0.83573892"
                        z3="2.77956613"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14048925"
                        y3="2.2406533"
                        z3="0.62552169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90951778"
                        y3="1.76564275"
                        z3="2.16203297"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58795799"
                        y3="0.72188706"
                        z3="1.7267054"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49007738"
                        y3="-0.93372196"
                        z3="1.07949785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.27949548"
                        y3="-2.9837949"
                        z3="1.9924096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.84703143"
                        y3="-2.6027576"
                        z3="1.01914089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.61253474"
                        y3="2.74193458"
                        z3="0.73532753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.96350024"
                        y3="1.00429692"
                        z3="0.80639761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.49995092"
                        y3="1.61098441"
                        z3="-0.65948969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.39135532"
                        y3="-0.0613453"
                        z3="-1.25511724"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3693678"
                        y3="-1.73656573"
                        z3="-0.82933613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.78189562"
                        y3="-2.23968549"
                        z3="0.12012941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.76259793"
                        y3="0.69973699"
                        z3="-1.41685438"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.52802916"
                        y3="2.45695944"
                        z3="-1.51348645"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.21778705"
                        y3="-4.01283099"
                        z3="-1.58828646"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.56663974"
                        y3="-4.1562359"
                        z3="-0.92017435"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.97192011"
                        y3="-4.66151506"
                        z3="0.05871635"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.5566431"
                        y3="1.78766474"
                        z3="-2.86125861"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.28895588"
                        y3="1.03237657"
                        z3="-1.4169927"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.06009412"
                        y3="2.80264425"
                        z3="-1.47894166"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.61408649"
                        y3="2.43715918"
                        z3="0.48402585"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.40222893"
                        y3="-1.51375238"
                        z3="-1.30031353"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.10615695"
                        y3="2.24043792"
                        z3="0.63104557"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.89480323"
                        y3="-1.71458448"
                        z3="-1.15839143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.25822164"
                        y3="0.16208097"
                        z3="-0.18907998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079842</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H27N)]</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="-1.31274"
                        y3="0.14887"
                        z3="0.86144"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.93614"
                        y3="-0.85675"
                        z3="1.76558"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.85353"
                        y3="1.52036"
                        z3="1.07057"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.16986"
                        y3="0.10684"
                        z3="0.89016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.89677"
                        y3="-2.2977"
                        z3="1.20793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.23631"
                        y3="1.74655"
                        z3="0.4186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8096"
                        y3="0.56933"
                        z3="-0.44947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.71839"
                        y3="-2.47981"
                        z3="-0.08734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.20676"
                        y3="1.66986"
                        z3="-1.12385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32684"
                        y3="0.47237"
                        z3="-0.41124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61486"
                        y3="-3.90627"
                        z3="-0.66757"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.60476"
                        y3="1.83289"
                        z3="-1.75751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.11076"
                        y3="1.52403"
                        z3="0.1315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99221"
                        y3="-0.69384"
                        z3="-0.8712"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5174"
                        y3="1.41572"
                        z3="0.21292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.39876"
                        y3="-0.80811"
                        z3="-0.79253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.16725"
                        y3="0.24714"
                        z3="-0.24837"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.99507"
                        y3="-0.57053"
                        z3="1.9105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4608"
                        y3="-0.83574"
                        z3="2.77957"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14049"
                        y3="2.24065"
                        z3="0.62552"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90952"
                        y3="1.76564"
                        z3="2.16203"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58796"
                        y3="0.72189"
                        z3="1.72671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49008"
                        y3="-0.93372"
                        z3="1.0795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.2795"
                        y3="-2.9838"
                        z3="1.99241"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.84703"
                        y3="-2.60276"
                        z3="1.01914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.61254"
                        y3="2.74194"
                        z3="0.73533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9635"
                        y3="1.0043"
                        z3="0.8064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.49995"
                        y3="1.61098"
                        z3="-0.65949"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.39136"
                        y3="-0.06135"
                        z3="-1.25512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.36937"
                        y3="-1.73657"
                        z3="-0.82934"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7819"
                        y3="-2.23969"
                        z3="0.12013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.7626"
                        y3="0.69974"
                        z3="-1.41685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.52803"
                        y3="2.45696"
                        z3="-1.51349"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.21779"
                        y3="-4.01283"
                        z3="-1.58829"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.56664"
                        y3="-4.15624"
                        z3="-0.92017"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.97192"
                        y3="-4.66152"
                        z3="0.05872"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.55664"
                        y3="1.78767"
                        z3="-2.86126"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.28896"
                        y3="1.03238"
                        z3="-1.41699"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.06009"
                        y3="2.80264"
                        z3="-1.47894"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.61409"
                        y3="2.43716"
                        z3="0.48403"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.40223"
                        y3="-1.51375"
                        z3="-1.30031"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.10616"
                        y3="2.24044"
                        z3="0.63105"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.8948"
                        y3="-1.71458"
                        z3="-1.15839"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.25822"
                        y3="0.16208"
                        z3="-0.18908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
               </bondArray>
               <formula concise="C 16 H 27 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1778999999999</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/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/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-18626.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=000079842-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000079842</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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">0.000320 0.000066 0.099997 0.026140</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">-1.389578e-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">1188.1091860058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-1.312736"
                                 y3="0.148871"
                                 z3="0.861442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.936144"
                                 y3="-0.856745"
                                 z3="1.765578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.853532"
                                 y3="1.52036"
                                 z3="1.070568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.169857"
                                 y3="0.106837"
                                 z3="0.890164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.896768"
                                 y3="-2.297701"
                                 z3="1.207934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.236313"
                                 y3="1.746552"
                                 z3="0.418597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.809604"
                                 y3="0.569334"
                                 z3="-0.449474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.718386"
                                 y3="-2.479809"
                                 z3="-0.087344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.206756"
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                           <atom elementType="C"
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                                 y3="-3.906268"
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                                 x3="-4.604764"
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                           <atom elementType="C"
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                                 x3="3.110757"
                                 y3="1.524031"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.69384"
                                 z3="-0.871198">
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                                 x3="4.517395"
                                 y3="1.41572"
                                 z3="0.212917">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.398756"
                                 y3="-0.808111"
                                 z3="-0.79253">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="5.167253"
                                 y3="0.24714"
                                 z3="-0.248374">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.995065"
                                 y3="-0.570527"
                                 z3="1.910497">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.460797"
                                 y3="-0.835739"
                                 z3="2.779566">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.140489"
                                 y3="2.240653"
                                 z3="0.625522">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.909518"
                                 y3="1.765643"
                                 z3="2.162033">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="0.587958"
                                 y3="0.721887"
                                 z3="1.726705">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="0.490077"
                                 y3="-0.933722"
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                              <property dictRef="g:atomicType">
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                                 id="a24"
                                 x3="-2.279495"
                                 y3="-2.983795"
                                 z3="1.99241">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.847031"
                                 y3="-2.602758"
                                 z3="1.019141">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.612535"
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                                 z3="0.735328">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.9635"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="0.499951"
                                 y3="1.610984"
                                 z3="-0.65949">
                              <property dictRef="g:atomicType">
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                                 id="a29"
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                                 y3="-0.061345"
                                 z3="-1.255117">
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                           </atom>
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                                 id="a30"
                                 x3="-2.369368"
                                 y3="-1.736566"
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                                 id="a31"
                                 x3="-3.781896"
                                 y3="-2.239685"
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                           </atom>
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                                 id="a32"
                                 x3="-2.762598"
                                 y3="0.699737"
                                 z3="-1.416854">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.528029"
                                 y3="2.456959"
                                 z3="-1.513486">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.217787"
                                 y3="-4.012831"
                                 z3="-1.588286">
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                           <atom elementType="H"
                                 id="a35"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.556643"
                                 y3="1.787665"
                                 z3="-2.861259">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.288956"
                                 y3="1.032377"
                                 z3="-1.416993">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.060094"
                                 y3="2.802644"
                                 z3="-1.478942">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.614086"
                                 y3="2.437159"
                                 z3="0.484026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.402229"
                                 y3="-1.513752"
                                 z3="-1.300314">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.106157"
                                 y3="2.240438"
                                 z3="0.631046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.894803"
                                 y3="-1.714584"
                                 z3="-1.158391">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.258222"
                                 y3="0.162081"
                                 z3="-0.18908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.514630 2.558791 3.790767 4.818577 5.227738 6.477259 5.902600 2.512873 3.090739 3.257859 3.864119 4.251927 5.128289 1.775441 0.000000 5.191353 4.780365 6.288633 5.881370 3.536327 6.099050 6.205885 2.202813 5.701650 7.228099 1.105715 6.010394 8.582830 7.077713 9.620111 8.301517 9.500085 4.913303 5.679706 6.951415 7.011934 6.920290 5.508742 3.841964 3.795717 7.154151 5.609115 6.805258 5.362010 2.545035 2.526054 4.737603 6.506884 0.000000 4.666109 4.270414 6.022383 4.946366 2.844641 6.278776 5.310283 2.197847 6.055978 6.069780 1.106820 6.767644 7.433000 5.724834 8.327429 6.841943 8.073806 4.786482 4.972422 6.594768 6.684775 5.953515 4.314321 3.219616 2.586904 7.383166 5.946183 6.131850 4.551271 2.550966 3.108498 5.025682 6.708997 1.786960 0.000000 5.151415 4.296799 6.363192 5.770550 2.839766 6.423608 6.474563 2.201239 6.445148 7.392871 1.106969 6.938458 8.675554 7.223439 9.646056 8.360634 9.509749 4.490636 4.931843 7.163472 6.845510 6.666028 5.188821 2.652050 3.110635 7.461854 5.800318 7.205134 5.848020 3.115611 2.554426 5.564544 7.303529 1.787137 1.785594 0.000000 5.202603 5.938648 4.778862 6.264037 6.350077 3.535876 6.008132 5.411573 2.203328 7.423947 6.403413 1.105721 8.234994 8.191669 9.587860 9.550752 10.185997 5.547004 6.948771 4.902341 5.678135 6.975114 6.957363 7.177070 6.935023 3.838933 3.796998 5.517984 5.520979 4.618776 5.070351 2.547252 2.525811 6.087590 6.930937 7.254621 0.000000 4.667138 4.993885 4.269453 5.998186 5.430157 2.844781 6.192167 4.550961 2.197242 7.702309 5.665921 1.106751 8.555392 8.476761 9.948270 9.880745 10.550572 4.347807 5.979613 4.779286 4.976717 6.672133 6.595092 6.067168 6.235355 3.219544 2.588646 5.866860 5.786913 4.066495 3.916678 2.548163 3.108289 5.456483 6.405011 6.321928 1.786798 0.000000 5.153892 5.803198 4.292586 6.342904 6.575671 2.835871 6.364026 5.943438 2.200943 7.819016 7.186586 1.106952 8.425626 8.799682 9.824166 10.147835 10.613365 5.208735 6.657902 4.484184 4.925261 6.819546 7.163131 7.298280 7.294429 2.646149 3.107949 5.745055 6.162047 5.316618 5.442049 3.115214 2.555786 7.060931 7.806565 7.901806 1.787301 1.786074 0.000000 4.560552 5.761664 4.598278 3.401412 6.579570 5.891382 2.759773 7.275871 6.087382 2.178164 8.301028 7.582969 1.097616 3.432604 2.177022 3.917451 3.442565 6.522543 5.708418 3.762375 4.871307 2.931144 4.028503 7.457151 6.137299 6.239139 6.739559 2.541606 3.769307 6.631720 7.931827 5.961603 5.516502 8.939105 7.932409 9.042982 7.939278 8.248961 7.929682 0.000000 4.608521 5.352834 5.739200 3.522497 5.038577 6.736274 2.756743 5.350258 6.451918 2.177343 5.594251 7.778625 3.432233 1.097487 3.917346 2.177589 3.442772 6.350572 5.659337 5.509560 6.429109 4.177620 3.107453 5.909450 4.138055 7.644089 7.162493 3.713932 2.480956 4.799959 6.386551 5.620369 6.333990 6.157345 4.783215 6.374704 7.858868 8.102513 8.622613 4.340328 0.000000 6.754992 7.776484 7.010632 5.383907 8.364715 8.359777 4.735027 9.166258 8.515266 3.454996 9.954016 10.008661 2.178166 3.916055 1.096190 3.438115 2.179530 8.669966 7.563325 6.246648 7.196461 4.890868 5.620017 9.148430 7.684244 8.733726 9.155188 4.824814 5.575408 8.592599 9.966445 8.275564 7.932635 10.645039 9.372830 10.640481 10.284498 10.663595 10.398114 2.504143 5.013514 0.000000 6.788647 7.479794 7.808530 5.462533 7.215605 8.976714 4.733677 7.726148 8.780143 3.454768 7.838327 10.158017 3.916026 2.178129 3.438274 1.096180 2.179615 8.542655 7.528182 7.433101 8.332825 5.727921 5.001950 7.937821 6.204769 9.788847 9.472183 5.533808 4.798291 7.271653 8.786094 8.033152 8.522106 8.442800 6.911487 8.488291 10.222296 10.550906 10.936548 5.013599 2.504676 4.346142 0.000000 7.643505 8.485654 8.320588 6.183527 8.631688 9.644999 5.470018 9.357854 9.629798 3.949857 9.773020 11.102074 3.444447 3.444517 2.182588 2.182439 1.095885 9.516736 8.330172 7.728193 8.649342 6.011282 6.006794 9.356711 7.719375 10.244121 10.304557 5.956366 5.967117 8.857206 10.328023 9.119852 9.177076 10.449039 8.967208 10.417485 11.258080 11.644849 11.693613 4.348423 4.348786 2.513847 2.514030 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H27N</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="1.077194"
                                 y3="-0.193002"
                                 z3="0.855678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.782572"
                                 y3="0.822741"
                                 z3="1.685179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.517008"
                                 y3="-1.583505"
                                 z3="1.156079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.397841"
                                 y3="-0.038609"
                                 z3="0.888966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.844368"
                                 y3="2.221125"
                                 z3="1.029759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.872513"
                                 y3="-1.956263"
                                 z3="0.51423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.083718"
                                 y3="-0.542568"
                                 z3="-0.412344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.66397"
                                 y3="2.252468"
                                 z3="-0.279148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.832993"
                                 y3="-1.983186"
                                 z3="-1.029666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.589137"
                                 y3="-0.330293"
                                 z3="-0.373175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.660487"
                                 y3="3.639672"
                                 z3="-0.955768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.208549"
                                 y3="-2.292993"
                                 z3="-1.657678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.443229"
                                 y3="-1.280975"
                                 z3="0.244727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.170939"
                                 y3="0.848135"
                                 z3="-0.909029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.837074"
                                 y3="-1.062711"
                                 z3="0.325632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.564276"
                                 y3="1.072134"
                                 z3="-0.831279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.403247"
                                 y3="0.116826"
                                 z3="-0.211792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.818803"
                                 y3="0.468895"
                                 z3="1.844098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.317339"
                                 y3="0.906613"
                                 z3="2.700605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.748063"
                                 y3="-2.277323"
                                 z3="0.765361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.565795"
                                 y3="-1.757105"
                                 z3="2.261555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.851805"
                                 y3="-0.562132"
                                 z3="1.76802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.638148"
                                 y3="1.033441"
                                 z3="1.00776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.284848"
                                 y3="2.928763"
                                 z3="1.76313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.818244"
                                 y3="2.590029"
                                 z3="0.825726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.177172"
                                 y3="-2.952957"
                                 z3="0.896894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.656605"
                                 y3="-1.245564"
                                 z3="0.846254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.854239"
                                 y3="-1.616329"
                                 z3="-0.551641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.628133"
                                 y3="-0.001395"
                                 z3="-1.261652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.253303"
                                 y3="1.488363"
                                 z3="-0.966369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.708829"
                                 y3="1.948412"
                                 z3="-0.061024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.458959"
                                 y3="-1.004931"
                                 z3="-1.386572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.093885"
                                 y3="-2.742239"
                                 z3="-1.360675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.260236"
                                 y3="3.637774"
                                 z3="-1.884693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.631148"
                                 y3="3.949295"
                                 z3="-1.219674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.079905"
                                 y3="4.414045"
                                 z3="-0.285086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.152659"
                                 y3="-2.319848"
                                 z3="-2.761659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.9536"
                                 y3="-1.524356"
                                 z3="-1.37662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.593604"
                                 y3="-3.272697"
                                 z3="-1.315252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.011999"
                                 y3="-2.202376"
                                 z3="0.65682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.526242"
                                 y3="1.590493"
                                 z3="-1.396624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.48102"
                                 y3="-1.810692"
                                 z3="0.802591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.995512"
                                 y3="1.985956"
                                 z3="-1.256218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.484256"
                                 y3="0.286895"
                                 z3="-0.15296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1778999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,5,6,17,15,16,13,14,7,2,3,4,10,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,16.3/rA:44NCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5665052 0.2075902 0.1752645</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= 12246 NPrTT= 60469 LenC2= 10913 LenP2D= 34254.</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= 224 RedAO= T EigKep= 1.13D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44.</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">-679.291028044965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.420722454258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129694409294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.678076335125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257353880866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.678077065715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681460092614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003383026900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681680827084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220734470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681689141876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008314792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681692263700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003121824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681764778240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072514540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765066593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765041538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765087613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765091223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765091352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-679.681765091339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-679.681765091</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">6.758504609718e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.952412706950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408771294881e+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=323400482.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172682 IEndB=      172682 NGot=  4160749568 MDV=  3843044287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044287 LenY=  3842993670</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=  25200 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 4160748900 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=323240522.</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= 25200 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.71D+02 8.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.80D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.08D-01 5.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.51D-05 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.28D-09 9.49D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.20D-13 5.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.29D-16 1.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 135 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 178.79 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">220.340 -4.251 175.345 -4.236 -15.492 140.675</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">339.403 -6.842 300.884 -7.285 -42.390 231.962</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">PT2375.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T04:41:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-13.98012 -9.91390 -9.91181 -9.91129 -9.90987 -9.90240 -9.90227 -9.90118 -9.89965 -9.89954 -9.89184 -9.88458 -9.88426 -9.87982 -9.87918 -9.87523 -9.87452 -0.82927 -0.77238 -0.71037 -0.70963 -0.69446 -0.66880 -0.64990 -0.64850 -0.61507 -0.56656 -0.56235 -0.54087 -0.52952 -0.51527 -0.51091 -0.48634 -0.45434 -0.42894 -0.42203 -0.40950 -0.40124 -0.39376 -0.39051 -0.38379 -0.36926 -0.36867 -0.36492 -0.35953 -0.35860 -0.34660 -0.33708 -0.32559 -0.31759 -0.31403 -0.30804 -0.30491 -0.29835 -0.29114 -0.28674 -0.28460 -0.27899 -0.27773 -0.27143 -0.26940 -0.26674 -0.22127 -0.21325 -0.15486</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03353 -0.03190 0.07774 0.08150 0.08491 0.08713 0.09526 0.10135 0.11123 0.11410 0.11801 0.12204 0.12661 0.13098 0.13348 0.13822 0.13919 0.14445 0.14904 0.15663 0.15992 0.16437 0.16635 0.17362 0.17654 0.18355 0.18569 0.18791 0.19171 0.19360 0.19919 0.20167 0.20858 0.21256 0.21811 0.22376 0.22709 0.23050 0.23788 0.24284 0.24727 0.25355 0.25819 0.27030 0.27803 0.28661 0.28726 0.29015 0.29265 0.30323 0.30704 0.31190 0.31531 0.32680 0.32807 0.33327 0.34473 0.35173 0.36002 0.36139 0.36577 0.37509 0.38007 0.38381 0.38954 0.39568 0.40091 0.40542 0.40778 0.41298 0.41488 0.42530 0.43607 0.44189 0.45236 0.46115 0.46752 0.47618 0.49131 0.49905 0.50654 0.51276 0.52426 0.53497 0.56850 0.58064 0.58608 0.60704 0.61932 0.63345 0.63793 0.66253 0.67614 0.68892 0.75259 0.75475 0.80701 0.83602 0.85124 0.86383 0.89514 0.90252 0.91622 0.91999 0.92769 0.93565 0.94552 0.95445 0.97084 0.99368 1.00295 1.00926 1.04016 1.04258 1.05421 1.05938 1.06722 1.07358 1.08700 1.09527 1.09940 1.10551 1.11938 1.13575 1.14590 1.15742 1.17481 1.20041 1.21128 1.22682 1.23525 1.24728 1.25287 1.30015 1.31705 1.33658 1.37439 1.42132 1.44273 1.44765 1.50516 1.57551 22.32813 22.49671 22.52270 22.53205 22.55828 22.57296 22.61364 22.62364 22.64921 22.65843 22.66992 22.67974 22.68203 22.68499 22.69772 22.78189 31.56284</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.117993 -0.364536 -0.352160 -0.359023 -0.363351 -0.366620 -0.577064 -0.329658 -0.326255 0.514534 -0.695094 -0.696662 -0.410695 -0.419392 -0.230139 -0.227291 -0.244478 0.196962 0.193360 0.191015 0.193461 0.202905 0.218161 0.190539 0.186893 0.188306 0.187231 0.203039 0.218892 0.219210 0.182589 0.220717 0.182919 0.215401 0.206709 0.205124 0.215024 0.208587 0.204139 0.230644 0.232641 0.222379 0.222628 0.226400</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.117993 0.025786 0.032316 0.062043 0.014081 0.008918 -0.155133 0.072141 0.077381 0.514534 -0.067859 -0.068911 -0.180051 -0.186751 -0.007760 -0.004663 -0.018079</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">8.59221773e-02 -5.32263460e-02 3.56713027e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20339863e+02 -4.25068193e+00 1.75345180e+02 -4.23597158e+00 -1.54924001e+01 1.40675040e+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">-25.1822 -4.5751 -0.0007 -0.0003 0.0006 4.4053 9.2993 16.2946 26.0152</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-13.0537 14.6150 25.9992 30.1594 47.3074 57.7449 76.5796 86.6626 90.3053 108.5843 189.7440 208.2259 222.0657 231.5543 245.8972 278.6498 281.9261 295.7738 322.5986 349.2670 382.1639 403.3369 406.0974 508.7363 519.8204 537.3771 585.3594 618.0464 703.7211 712.6883 739.2730 755.6312 767.5713 783.7081 814.2250 822.1372 823.7918 849.7590 853.8993 886.9987 916.2166 941.9030 944.1115 968.4260 975.1449 989.8383 992.5539 1007.6173 1016.7555 1025.1091 1029.1293 1049.8681 1055.4679 1085.1486 1085.8422 1099.4424 1112.0101 1118.9293 1141.3944 1171.0801 1179.5782 1185.2712 1211.0962 1216.3435 1226.9425 1239.1769 1252.9051 1264.6133 1279.3720 1283.6535 1286.5119 1295.1229 1305.4973 1307.5936 1325.1417 1349.5146 1353.9981 1362.4220 1364.2897 1375.8859 1382.0473 1388.6332 1390.7838 1439.8147 1455.3457 1456.8916 1470.7822 1470.8885 1472.7971 1475.2090 1476.3813 1477.6356 1478.4746 1483.0319 1483.3841 1487.1435 1487.5204 1592.2976 1613.9626 2847.8848 2852.3953 2867.1649 2963.3847 2964.0609 2968.9529 2969.5700 2970.5578 2970.9344 2994.2520 3004.8032 3005.5451 3022.3829 3025.9174 3033.1990 3037.0683 3038.3976 3060.7203 3066.3674 3067.1969 3068.7814 3069.2266 3112.0230 3113.6143 3129.8015 3141.4995 3160.6358</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">2.9748 3.5655 3.6636 3.2573 3.1399 2.0245 2.2893 2.3392 2.4810 2.5105 3.3686 2.9152 1.2469 1.2115 2.1674 2.1668 2.1833 2.2824 2.6850 2.9203 2.3964 2.7956 2.6290 2.9894 2.5745 2.9328 4.0304 6.3624 1.9452 1.5232 1.1379 1.5891 1.8210 1.2321 2.1101 1.9261 2.8243 1.3756 1.2504 1.4416 1.4761 1.4377 1.4111 1.6987 1.3898 6.2121 1.3222 2.3463 1.8952 2.4552 2.9920 2.4977 2.5568 1.8706 1.8546 1.7721 2.1485 1.9071 1.6850 1.0530 2.2585 1.1145 1.5814 2.2572 1.3533 1.4131 1.2978 1.3950 1.1418 1.1669 1.2519 1.2854 1.2958 1.2862 1.2615 1.5908 1.5668 1.3169 1.3306 1.3638 7.6619 1.2148 1.2168 2.1764 1.0827 1.0843 1.0680 1.0919 1.0860 1.0819 1.0482 1.0493 1.0445 2.2543 1.0896 1.0863 1.0857 6.0570 6.1917 1.0717 1.0713 1.0706 1.0583 1.0579 1.0381 1.0395 1.0631 1.0632 1.0606 1.0944 1.0934 1.0888 1.0906 1.0892 1.0985 1.0984 1.1016 1.1008 1.1008 1.0990 1.0989 1.0871 1.0869 1.0907 1.0958 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0003 0.0004 0.0015 0.0017 0.0041 0.0040 0.0079 0.0104 0.0119 0.0174 0.0715 0.0745 0.0362 0.0383 0.0772 0.0991 0.1022 0.1176 0.1646 0.2099 0.2062 0.2680 0.2554 0.4559 0.4099 0.4990 0.8137 1.4319 0.5676 0.4558 0.3664 0.5346 0.6321 0.4459 0.8242 0.7670 1.1293 0.5853 0.5372 0.6682 0.7301 0.7515 0.7411 0.9386 0.7786 3.5861 0.7675 1.4035 1.1543 1.5201 1.8670 1.6220 1.6782 1.2978 1.2884 1.2621 1.5653 1.4068 1.2934 0.8508 1.8515 0.9225 1.3666 1.9676 1.2003 1.2784 1.2003 1.3145 1.1011 1.1328 1.2208 1.2703 1.3012 1.2957 1.3052 1.7070 1.6924 1.4402 1.4591 1.5211 8.6225 1.3802 1.3868 2.6583 1.3511 1.3560 1.3612 1.3918 1.3880 1.3872 1.3462 1.3498 1.3452 2.9212 1.4126 1.4155 1.4154 9.0481 9.5027 5.1211 5.1354 5.1852 5.4759 5.4762 5.3915 5.4007 5.5269 5.5291 5.6024 5.8219 5.8194 5.8602 5.8832 5.9040 5.9699 5.9746 6.0805 6.0984 6.1016 6.0977 6.0993 6.2028 6.2080 6.2947 6.3716 6.4828</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0095 0.0054 0.0097 0.0117 0.0656 0.0674 0.1739 0.0817 0.3853 0.5040 0.6908 1.5662 0.2145 0.1089 0.4529 0.1791 0.4725 0.0915 1.8973 3.3381 0.4762 0.1330 0.9124 17.3263 2.1054 6.8812 10.8385 0.0620 39.8876 14.5347 7.5508 28.7339 20.9304 3.4638 1.0099 0.4284 5.2494 1.9087 0.0009 0.4803 2.2642 10.6111 15.3333 5.9174 0.1328 0.0445 0.0334 5.3187 5.0256 2.2431 8.5023 2.3079 22.9743 22.7120 21.8344 21.1528 8.5095 14.1872 18.8145 0.2286 21.4393 0.3567 4.3189 0.6869 5.7344 9.0537 5.8984 8.6316 4.8402 0.6247 3.2524 6.1495 11.4705 5.8417 0.4757 4.3064 4.5071 7.7388 5.9311 0.7148 0.3204 11.1467 11.7647 7.1114 1.6647 3.3766 2.9900 6.2402 4.9449 10.1275 6.2113 4.2791 8.2277 21.3296 0.7330 24.2317 20.7855 1.5813 12.0234 24.3596 75.2282 200.2257 7.1781 19.0102 46.9649 39.9215 61.1930 79.5848 29.9339 10.7065 8.4634 14.9044 38.9325 17.3015 20.4752 47.8147 28.2053 91.9277 104.9438 38.7612 67.5476 10.5261 8.3891 11.2381 46.8471 25.9891</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02719 0.00996 0.00841</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.56651 0.20759 0.17526</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1032008.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="125">21.03 37.41 43.39 68.06 83.08 110.18 124.69 129.93 156.23 273.00 299.59 319.50 333.15 353.79 400.91 405.63 425.55 464.15 502.52 549.85 580.31 584.28 731.96 747.90 773.16 842.20 889.23 1012.50 1025.40 1063.65 1087.18 1104.36 1127.58 1171.49 1182.87 1185.25 1222.61 1228.57 1276.19 1318.23 1355.19 1358.36 1393.35 1403.01 1424.15 1428.06 1449.73 1462.88 1474.90 1480.69 1510.52 1518.58 1561.28 1562.28 1581.85 1599.93 1609.89 1642.21 1684.92 1697.15 1705.34 1742.50 1750.04 1765.29 1782.90 1802.65 1819.49 1840.73 1846.89 1851.00 1863.39 1878.32 1881.33 1906.58 1941.65 1948.10 1960.22 1962.91 1979.59 1988.46 1997.93 2001.03 2071.57 2093.92 2096.14 2116.12 2116.28 2119.02 2122.49 2124.18 2125.99 2127.19 2133.75 2134.26 2139.67 2140.21 2290.96 2322.13 4097.47 4103.96 4125.21 4263.64 4264.62 4271.66 4272.54 4273.96 4274.51 4308.06 4323.24 4324.30 4348.53 4353.61 4364.09 4369.66 4371.57 4403.69 4411.81 4413.01 4415.29 4415.93 4477.50 4479.79 4503.08 4519.91 4547.44</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.393071</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.411860</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.412804</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.342873</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-679.288694</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-679.269905</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-679.268961</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-679.338892</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">147.182</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.242</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.011</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">256.668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">70.929</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.257</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.927</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.533</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.977</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.734</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.653</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.294</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.230</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.059</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.942</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.542</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.522</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.441</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.297</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.577</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.031</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.941</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.231</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.637</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.206</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.610</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.167</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.063</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.476</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.122878e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.089473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.165476</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.145201e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.161968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.793626</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.139987e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.146088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.757061</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.604528e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.781416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.614789</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2184 -0.1353 0.9067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6509 -103.4434 -108.7525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4766 0.8602 -3.2814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9647 2.1722 -3.1369 -0.4766 0.8602 -3.2814</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.6773 -9.0525 3.4150 -5.7238 7.3857 13.8157 16.8053 3.5995 4.3080 15.0766</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5914.9204 -2079.9594 -786.6400 0.1716 -12.3205 -16.7676 -7.4818 -14.1194 -1.3767 -1354.7100 -1231.6081 -475.0313 -72.7834 14.4919 -2.6802</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-679.6817651</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.186E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.606E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3930711</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4118598</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H27N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0878404 0.0711724 0.3530983</array>
                  <array dataType="xsd:double"
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
