<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046884</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.0755"
                        y3="-0.0619"
                        z3="0.0168"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.6279"
                        y3="0.0738"
                        z3="0.4666"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.2733"
                        y3="-1.4127"
                        z3="-0.6559"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.9939"
                        y3="0.0421"
                        z3="1.2259"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4069"
                        y3="1.0491"
                        z3="-0.9691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3092"
                        y3="-0.0279"
                        z3="-0.7321"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9425"
                        y3="-2.5128"
                        z3="0.3288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7928"
                        y3="1.3867"
                        z3="1.8902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8469"
                        y3="0.9089"
                        z3="-1.4122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7710"
                        y3="0.0348"
                        z3="-0.3639"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4082"
                        y3="1.2652"
                        z3="-0.3163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4518"
                        y3="-1.1388"
                        z3="-0.0788"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7595"
                        y3="1.3234"
                        z3="0.0243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8032"
                        y3="-1.0805"
                        z3="0.2620"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4570"
                        y3="0.1507"
                        z3="0.3136"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4068"
                        y3="-0.6436"
                        z3="1.2623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4893"
                        y3="1.0745"
                        z3="0.8878"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3329"
                        y3="-1.5284"
                        z3="-0.9014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7097"
                        y3="-1.4718"
                        z3="-1.5894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0308"
                        y3="-0.1548"
                        z3="0.9429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6977"
                        y3="-0.7136"
                        z3="1.9587"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1723"
                        y3="2.0279"
                        z3="-0.5442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7937"
                        y3="0.9168"
                        z3="-1.8647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1793"
                        y3="-0.9588"
                        z3="-1.2908"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1416"
                        y3="0.7784"
                        z3="-1.4535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0868"
                        y3="-3.4728"
                        z3="-0.1841"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9019"
                        y3="-2.5234"
                        z3="0.6589"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6055"
                        y3="-2.5583"
                        z3="1.1953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4763"
                        y3="1.4386"
                        z3="2.7480"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7992"
                        y3="1.5345"
                        z3="2.3186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.0578"
                        y3="2.2431"
                        z3="1.2674"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0588"
                        y3="1.7243"
                        z3="-2.1163"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0604"
                        y3="-0.0040"
                        z3="-1.9721"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5791"
                        y3="1.0309"
                        z3="-0.6117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8733"
                        y3="2.1846"
                        z3="-0.5367"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9509"
                        y3="-2.1021"
                        z3="-0.1131"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2685"
                        y3="2.2819"
                        z3="0.0654"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3462"
                        y3="-1.9935"
                        z3="0.4881"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.5091"
                        y3="0.1961"
                        z3="0.5793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14434.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=000046884.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000046884</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 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 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 31 32 33 34 11 12 13 35 14 36 15 37 15 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5219 1.5219 1.5219 1.5219 1.5249 1.0939 1.0945 1.513 1.0938 1.092 1.5132 1.0927 1.0935 1.5131 1.0925 1.0934 1.5088 1.0934 1.0948 1.0979 1.0918 1.092 1.098 1.0921 1.0916 1.098 1.092 1.0917 1.3864 1.3864 1.3948 1.0863 1.3949 1.0863 1.3948 1.086 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 4 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 22 2 2 2 10 10 24 3 3 3 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 6 6 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 35 35 14 36 36 15 37 37 15 38 38 14 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.4744 109.4563 109.4806 109.4739 109.4685 109.4737 110.2577 110.4105 108.4027 113.8179 106.5979 107.1019 109.2231 108.6018 111.0258 106.3174 113.8373 107.6001 109.2265 110.7665 108.7663 113.5738 106.4924 107.8219 109.2259 110.8129 108.6724 113.6562 106.4172 107.8498 113.6276 112.6701 112.0101 105.9726 106.1718 105.7909 107.6362 114.3447 114.4545 104.9529 104.7411 109.7777 107.5919 114.4184 114.4823 104.6844 104.9231 109.7865 107.6164 114.4354 114.4061 104.7327 104.939 109.7709 119.3769 119.3917 121.2314 119.3858 121.1881 119.4259 119.3796 121.181 119.4391 120.0037 120.0087 119.9876 119.9987 120.0063 119.995 120.0009 120.0018 119.9973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 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 24 24 25 25 6 6 12 12 6 6 11 11 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 12 11 12 11 12 13 35 13 35 14 36 14 36 15 37 15 37 15 38 15 38 14 39 14 39 13 39 13 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">60.0025 -66.626 176.3422 179.9985 53.37 -63.6618 -60.0019 173.3696 56.3378 59.9908 175.5415 -66.3483 -59.9944 55.5562 173.6664 -179.9974 -64.4467 53.6635 60.0059 -174.1749 -55.8453 -179.9978 -54.1785 64.151 -59.998 65.8213 -175.8492 -179.9906 -54.0335 64.2998 60.0014 -174.0415 -55.7082 -60.0017 65.9554 -175.7112 -177.3964 -56.8502 62.2896 -52.6977 67.8485 -173.0116 65.1422 -174.3116 -55.1717 -179.6116 -63.4428 64.419 63.3825 179.5512 -52.587 -54.8982 61.2706 -170.8676 179.2184 -64.9324 63.0365 55.033 170.8822 -61.1489 -63.4856 52.3636 -179.6675 179.6896 -64.3755 63.5158 55.3847 171.3196 -60.7891 -63.1661 52.7688 -179.3399 -89.975 89.9909 145.7754 -34.2587 33.5828 -146.4514 179.9884 0.1644 0.0232 -179.8009 -179.98 -0.1726 -0.0148 179.7927 -0.0231 -179.9536 179.8041 -0.1265 0.0064 179.9483 -179.8045 0.1374 0.015 -179.9693 179.9456 -0.0387 -0.0066 179.9777 -179.9485 0.0358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8909 LenP2D= 29223.</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= 198 RedAO= T EigKep= 9.99D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 223</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="111">0.00219 0.00231 0.00248 0.00394 0.00502 0.00593 0.00611 0.00640 0.00836 0.01586 0.02147 0.02156 0.02157 0.02158 0.02169 0.02181 0.02218 0.02227 0.03362 0.03377 0.03499 0.04082 0.04613 0.04755 0.04761 0.04815 0.04821 0.04897 0.05023 0.05100 0.05198 0.05212 0.05364 0.05505 0.05985 0.05986 0.05995 0.08505 0.08813 0.08831 0.08866 0.09096 0.12053 0.12411 0.12521 0.12569 0.12642 0.15490 0.15682 0.15910 0.15976 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.16043 0.16086 0.17308 0.20922 0.21999 0.22000 0.22070 0.22230 0.23488 0.23540 0.24990 0.26165 0.29788 0.30172 0.30297 0.30426 0.31040 0.31089 0.31172 0.31764 0.33668 0.33903 0.33910 0.33970 0.34286 0.34321 0.34388 0.34399 0.34433 0.34485 0.34520 0.34547 0.34570 0.34583 0.34598 0.34613 0.34646 0.34812 0.34883 0.35234 0.35245 0.35269 0.35272 0.35297 0.41286 0.42363 0.42944 0.46447 0.46715 0.47698 0.47807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.62018869D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00216157 0.00000206 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.93546 2.93330 2.93580 2.93392 2.92148 2.08360 2.08268 2.89837 2.08323 2.08360 2.89820 2.08376 2.08261 2.89838 2.08335 2.08303 2.88977 2.08763 2.08730 2.08710 2.08355 2.08263 2.08729 2.08273 2.08323 2.08710 2.08322 2.08377 2.67939 2.67928 2.66977 2.07468 2.67021 2.07498 2.67224 2.06926 2.67204 2.06920 2.06897 1.93854 1.89558 1.89697 1.89760 1.89720 1.93831 2.03497 1.85951 1.85297 1.91793 1.90934 1.88281 2.01961 1.84845 1.85120 1.92326 1.93174 1.88286 2.02029 1.85147 1.84659 1.93312 1.92146 1.88422 2.01994 1.85042 1.84779 1.93331 1.92334 1.88212 1.88337 1.93623 1.93578 1.91412 1.91122 1.88318 1.87592 1.97463 1.97676 1.86626 1.86175 1.90162 1.87483 1.97653 1.97711 1.86108 1.86399 1.90302 1.87651 1.97631 1.97648 1.86119 1.86469 1.90157 2.10098 2.10288 2.07880 2.10281 2.09414 2.08599 2.10305 2.09427 2.08559 2.09557 2.09347 2.09410 2.09521 2.09351 2.09442 2.09092 2.09608 2.09613 0.96249 -1.18540 3.09407 3.04850 0.90062 -1.10310 -1.12391 3.01138 1.00767 0.95736 3.09346 -1.19175 -1.12744 1.00866 3.00664 3.04362 -1.10346 0.89452 1.12749 -3.00416 -1.00536 -3.04428 -0.89274 1.10606 -0.95761 1.19393 -3.09046 -3.03273 -0.88197 1.11453 1.13844 -2.99399 -0.99749 -0.94846 1.20229 -3.08439 3.13965 -1.04634 1.04627 -1.02620 1.07099 -3.11958 1.03784 3.13503 -1.05554 -3.12487 -1.06865 1.10643 1.06243 3.11865 -0.98946 -1.01875 1.03746 -3.07065 3.13465 -1.09832 1.08050 1.02660 3.07682 -1.02754 -1.05599 0.99424 -3.11013 3.12727 -1.10461 1.07154 1.02071 3.07202 -1.03502 -1.06059 0.99072 -3.11632 -1.53074 1.57545 2.64140 -0.53560 0.57806 -2.59894 3.10841 -0.05715 0.00173 3.11936 -3.10829 0.05857 -0.00165 -3.11798 -0.00352 3.12843 -3.12127 0.01068 0.00337 -3.12818 3.11982 -0.01173 0.00520 3.13579 -3.12675 0.00384 -0.00513 -3.13571 3.12643 -0.00416</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="213">0.00008 0.00013 -0.00003 0.00013 -0.00007 0.00008 0.00000 -0.00011 -0.00001 0.00006 -0.00013 0.00012 0.00000 -0.00009 0.00011 0.00001 -0.00005 0.00001 0.00015 0.00005 -0.00002 0.00009 0.00005 0.00011 0.00001 0.00006 0.00009 -0.00001 0.00009 -0.00003 -0.00009 0.00006 -0.00001 0.00003 0.00005 0.00002 -0.00003 0.00001 0.00003 0.00028 -0.00004 -0.00012 0.00011 0.00002 -0.00024 0.00033 -0.00002 0.00013 -0.00006 -0.00021 -0.00020 0.00014 0.00022 -0.00002 -0.00018 -0.00007 -0.00010 -0.00010 0.00000 0.00024 -0.00004 -0.00008 0.00001 0.00010 -0.00009 0.00023 -0.00019 -0.00003 -0.00001 -0.00021 0.00000 0.00014 -0.00014 0.00007 0.00015 -0.00006 -0.00010 -0.00014 0.00015 0.00014 0.00006 -0.00010 -0.00006 -0.00011 0.00009 0.00023 -0.00002 -0.00018 0.00003 -0.00015 0.00009 0.00020 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00001 -0.00009 -0.00022 -0.00004 0.00018 0.00006 0.00024 -0.00021 -0.00033 -0.00015 -0.00056 -0.00053 -0.00055 -0.00074 -0.00071 -0.00074 -0.00053 -0.00050 -0.00052 -0.00065 -0.00078 -0.00066 -0.00028 -0.00040 -0.00029 -0.00033 -0.00046 -0.00034 0.00025 0.00000 0.00005 -0.00003 -0.00028 -0.00023 -0.00003 -0.00028 -0.00022 -0.00169 -0.00199 -0.00172 -0.00153 -0.00183 -0.00156 -0.00194 -0.00224 -0.00196 -0.00003 0.00005 -0.00008 -0.00028 -0.00021 -0.00033 0.00000 0.00007 -0.00005 0.00219 0.00220 0.00204 0.00229 0.00230 0.00214 0.00237 0.00238 0.00222 0.00149 0.00150 0.00145 0.00169 0.00170 0.00165 0.00184 0.00184 0.00180 0.00268 0.00271 0.00289 0.00292 0.00275 0.00278 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00032 0.00003 -0.00029 0.00004 -0.00003 0.00005 -0.00002 -0.00011 -0.00005 0.00021 0.00027 -0.00012 -0.00018 -0.00005 -0.00011 0.00015 0.00022 0.00009 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.93554 2.93343 2.93577 2.93404 2.92141 2.08368 2.08268 2.89826 2.08322 2.08367 2.89807 2.08388 2.08261 2.89829 2.08346 2.08304 2.88972 2.08765 2.08745 2.08715 2.08353 2.08271 2.08734 2.08284 2.08323 2.08715 2.08331 2.08376 2.67948 2.67925 2.66968 2.07474 2.67020 2.07501 2.67230 2.06927 2.67200 2.06921 2.06900 1.93882 1.89554 1.89686 1.89771 1.89722 1.93807 2.03530 1.85949 1.85310 1.91787 1.90914 1.88261 2.01976 1.84867 1.85118 1.92308 1.93168 1.88276 2.02020 1.85147 1.84683 1.93308 1.92138 1.88422 2.02004 1.85033 1.84802 1.93312 1.92331 1.88211 1.88316 1.93623 1.93592 1.91398 1.91129 1.88332 1.87586 1.97453 1.97662 1.86641 1.86189 1.90168 1.87473 1.97647 1.97701 1.86117 1.86421 1.90300 1.87632 1.97634 1.97633 1.86127 1.86489 1.90160 2.10096 2.10289 2.07881 2.10280 2.09419 2.08595 2.10304 2.09427 2.08561 2.09556 2.09348 2.09411 2.09521 2.09346 2.09447 2.09094 2.09605 2.09615 0.96240 -1.18561 3.09403 3.04869 0.90067 -1.10287 -1.12412 3.01105 1.00751 0.95680 3.09293 -1.19230 -1.12819 1.00794 3.00590 3.04310 -1.10395 0.89400 1.12683 -3.00494 -1.00602 -3.04456 -0.89314 1.10577 -0.95795 1.19347 -3.09080 -3.03248 -0.88197 1.11458 1.13841 -2.99427 -0.99772 -0.94849 1.20201 -3.08462 3.13796 -1.04834 1.04455 -1.02772 1.06917 -3.12113 1.03591 3.13280 -1.05750 -3.12490 -1.06860 1.10635 1.06215 3.11844 -0.98979 -1.01876 1.03754 -3.07070 3.13683 -1.09612 1.08254 1.02889 3.07913 -1.02540 -1.05362 0.99661 -3.10791 3.12876 -1.10311 1.07299 1.02240 3.07372 -1.03337 -1.05875 0.99257 -3.11452 -1.52806 1.57816 2.64429 -0.53268 0.58081 -2.59615 3.10843 -0.05712 0.00173 3.11936 -3.10829 0.05825 -0.00162 -3.11827 -0.00348 3.12840 -3.12122 0.01066 0.00326 -3.12823 3.12004 -0.01146 0.00508 3.13560 -3.12679 0.00372 -0.00498 -3.13549 3.12651 -0.00400</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000071 0.000018 0.007404 0.002162</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.853351e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 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 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 4 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 31 32 33 34 11 12 13 35 14 36 15 37 15 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5534 1.5522 1.5536 1.5526 1.546 1.1026 1.1021 1.5338 1.1024 1.1026 1.5337 1.1027 1.1021 1.5338 1.1025 1.1023 1.5292 1.1047 1.1046 1.1044 1.1026 1.1021 1.1045 1.1021 1.1024 1.1044 1.1024 1.1027 1.4179 1.4178 1.4128 1.0979 1.413 1.098 1.4141 1.095 1.414 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 4 1 1 1 6 6 16 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 22 2 2 2 10 10 24 3 3 3 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 6 6 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 5 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 35 35 14 36 36 15 37 37 15 38 38 14 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.0702 108.6086 108.6886 108.7247 108.7018 111.057 116.5949 106.5421 106.1671 109.8893 109.3974 107.8773 115.7152 105.9081 106.0658 110.1947 110.6808 107.8801 115.7543 106.0813 105.8019 110.7596 110.0917 107.9576 115.7341 106.0215 105.8708 110.7706 110.1993 107.8374 107.9093 110.938 110.912 109.6708 109.5051 107.8981 107.4826 113.138 113.2599 106.9289 106.6705 108.955 107.4198 113.2469 113.2802 106.6319 106.7985 109.0348 107.5159 113.2342 113.2437 106.6381 106.8387 108.9519 120.3771 120.4861 119.1062 120.482 119.9852 119.5187 120.4959 119.9927 119.4957 120.0676 119.947 119.9832 120.0469 119.9492 120.0014 119.8007 120.0967 120.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 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 24 24 25 25 6 6 12 12 6 6 11 11 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 12 11 12 11 12 13 35 13 35 14 36 14 36 15 37 15 37 15 38 15 38 14 39 14 39 13 39 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">55.1466 -67.9181 177.2772 174.6662 51.6015 -63.2032 -64.3956 172.5396 57.735 54.8525 177.2422 -68.2821 -64.5978 57.792 172.2676 174.3868 -63.2235 51.2522 64.6002 -172.1258 -57.6029 -174.4242 -51.1502 63.3726 -54.8671 68.4069 -177.0703 -173.7624 -50.5333 63.8578 65.2278 -171.5431 -57.152 -54.3429 68.8861 -176.7227 179.8887 -59.9511 59.947 -58.7967 61.3635 -178.7385 59.464 179.6242 -60.4778 -179.0417 -61.229 63.3935 60.8727 178.6854 -56.6921 -58.3704 59.4423 -175.9351 179.602 -62.9289 61.9084 58.8198 176.2889 -58.8738 -60.5036 56.9655 -178.1972 179.1792 -63.2893 61.3946 58.4824 176.014 -59.3022 -60.7674 56.7642 -178.5519 -87.7047 90.2669 151.341 -30.6875 33.1204 -148.908 178.0985 -3.2742 0.0992 178.7264 -178.0919 3.3556 -0.0948 -178.6473 -0.2019 179.2457 -178.8355 0.6121 0.1932 -179.2318 178.7528 -0.6722 0.2981 179.6674 -179.1494 0.2199 -0.2937 -179.663 179.131</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.0755"
                                 y3="-0.0619"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.6279"
                                 y3="0.0738"
                                 z3="0.4666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.2733"
                                 y3="-1.4127"
                                 z3="-0.6559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.9939"
                                 y3="0.0421"
                                 z3="1.2259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4069"
                                 y3="1.0491"
                                 z3="-0.9691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3092"
                                 y3="-0.0279"
                                 z3="-0.7321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9425"
                                 y3="-2.5128"
                                 z3="0.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7928"
                                 y3="1.3867"
                                 z3="1.8902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.8469"
                                 y3="0.9089"
                                 z3="-1.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7710"
                                 y3="0.0348"
                                 z3="-0.3639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4082"
                                 y3="1.2652"
                                 z3="-0.3163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4518"
                                 y3="-1.1388"
                                 z3="-0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.7595"
                                 y3="1.3234"
                                 z3="0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.8032"
                                 y3="-1.0805"
                                 z3="0.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4570"
                                 y3="0.1507"
                                 z3="0.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4068"
                                 y3="-0.6436"
                                 z3="1.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4893"
                                 y3="1.0745"
                                 z3="0.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.3329"
                                 y3="-1.5284"
                                 z3="-0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7097"
                                 y3="-1.4718"
                                 z3="-1.5894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0308"
                                 y3="-0.1548"
                                 z3="0.9429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6977"
                                 y3="-0.7136"
                                 z3="1.9587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1723"
                                 y3="2.0279"
                                 z3="-0.5442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.7937"
                                 y3="0.9168"
                                 z3="-1.8647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1793"
                                 y3="-0.9588"
                                 z3="-1.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.1416"
                                 y3="0.7784"
                                 z3="-1.4535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0868"
                                 y3="-3.4728"
                                 z3="-0.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9019"
                                 y3="-2.5234"
                                 z3="0.6589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6055"
                                 y3="-2.5583"
                                 z3="1.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4763"
                                 y3="1.4386"
                                 z3="2.7480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7992"
                                 y3="1.5345"
                                 z3="2.3186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.0578"
                                 y3="2.2431"
                                 z3="1.2674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0588"
                                 y3="1.7243"
                                 z3="-2.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.0604"
                                 y3="-0.0040"
                                 z3="-1.9721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5791"
                                 y3="1.0309"
                                 z3="-0.6117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8733"
                                 y3="2.1846"
                                 z3="-0.5367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9509"
                                 y3="-2.1021"
                                 z3="-0.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2685"
                                 y3="2.2819"
                                 z3="0.0654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.3462"
                                 y3="-1.9935"
                                 z3="0.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.5091"
                                 y3="0.1961"
                                 z3="0.5793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.521933 0.000000 1.521943 2.485363 0.000000 1.521906 2.485055 2.485333 0.000000 1.521889 2.485415 2.485237 2.485285 0.000000 2.499760 1.524920 2.931345 3.840460 2.931433 0.000000 2.474256 2.904765 1.513038 2.904780 3.819338 3.517156 0.000000 2.474387 2.904675 3.819574 1.513170 2.904908 4.301157 4.285683 0.000000 2.474339 3.819587 2.904829 2.904914 1.513140 4.314313 4.285540 3.499324 0.000000 3.866503 2.538892 4.305448 5.023125 4.341649 1.508762 4.556334 5.266581 5.781331 0.000000 4.687826 3.354142 5.403973 5.749525 4.863953 2.500160 5.798106 5.651000 6.360363 1.386425 0.000000 4.654600 3.354462 4.768085 5.722973 5.402454 2.500327 4.622108 6.144993 6.756083 1.386401 2.416097 0.000000 5.997194 4.583275 6.659098 6.978107 6.251926 3.781894 6.879095 6.813092 7.751946 2.401108 1.394779 2.789828 0.000000 5.971330 4.583549 6.154409 6.956285 6.679532 3.782094 5.921910 7.228093 8.079894 2.401142 2.789761 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1293085 0.2884042 0.2690917</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.15946 0.83078 0.83100 0.77693 1.00199 1.00081 1.00074 0.15734 0.14118 0.13828 1.17433 0.81401 0.73772 0.63707 0.72173 0.98501 0.92873 -0.00866 0.28557 0.12165 1.17430 0.81411 0.73703 0.61995 0.98043 0.74881 0.91509 0.19471 0.00767 0.12687 1.17430 0.81410 0.73697 0.61993 0.89069 0.94786 0.80448 0.15881 0.10159 0.07824 1.17430 0.81411 0.73676 0.61992 0.93127 0.84616 0.86724 0.07278 0.12501 0.13260 1.17416 0.81405 0.71792 0.71308 0.88809 0.95055 0.87939 0.10152 0.23494 0.14166 1.17412 0.81434 0.72020 0.71144 0.94466 0.90141 0.91078 0.21696 0.17228 0.17918 1.17412 0.81434 0.72038 0.71001 0.94946 0.87575 0.93181 0.23220 0.12192 0.21394 1.17412 0.81434 0.71991 0.71231 0.86603 0.95028 0.94122 0.10843 0.24109 0.22075 1.17431 0.81388 0.75231 0.36110 0.87925 0.94013 0.80177 -0.15843 -0.25354 0.17988 1.17433 0.81400 0.75141 0.53471 0.92666 0.93093 0.78584 0.11335 0.15534 0.24396 1.17433 0.81399 0.75146 0.53359 0.92574 0.93204 0.78542 0.10535 0.16558 0.23813 1.17439 0.81409 0.75808 0.51373 0.91638 0.94931 0.75667 0.02564 0.10715 0.21018 1.17439 0.81409 0.75805 0.51352 0.91728 0.94672 0.75824 0.03171 0.09323 0.21835 1.17439 0.81412 0.75794 0.52693 0.94486 0.91601 0.76154 0.14972 -0.03334 0.21850 0.51474 0.18132 0.51562 0.20675 0.51610 0.22082 0.51570 0.20538 0.51539 0.20591 0.51582 0.21594 0.51528 0.20502 0.51652 0.21280 0.52045 0.23292 0.51899 0.23207 0.50666 0.22132 0.51519 0.22917 0.51422 0.23226 0.50659 0.22067 0.51389 0.22841 0.51535 0.23353 0.50662 0.22101 0.51413 0.23250 0.51528 0.23278 0.52081 0.23975 0.52090 0.24371 0.51832 0.23277 0.51833 0.23329 0.51743 0.22791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.4379 -0.2161 0.2659</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4448</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.9948 -76.1890 -85.3602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2389 2.0367 -0.6537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.1865 -6.0076 -15.1789 0.2389 2.0367 -0.6537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1583 -5.4370 0.3631 7.7229 7.0508 15.2067 -21.9828 3.5796 -2.9013 -2.3294</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3620.1650 -822.4065 -530.8503 2.3671 76.8078 30.0285 -3.6868 -19.0205 3.5519 -758.9597 -787.8042 -234.1716 -11.2510 9.1318 -12.6548</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.087127"
                                 y3="-0.088708"
                                 z3="-0.034066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.565494"
                                 y3="0.034622"
                                 z3="0.253004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.42817"
                                 y3="-1.471161"
                                 z3="-0.652088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.858291"
                                 y3="0.062396"
                                 z3="1.306087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.495032"
                                 y3="1.020822"
                                 z3="-1.040547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.386266"
                                 y3="-0.215499"
                                 z3="-0.939324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.967657"
                                 y3="-2.692223"
                                 z3="0.153721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.742218"
                                 y3="1.429588"
                                 z3="1.991237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.997295"
                                 y3="1.14255"
                                 z3="-1.32479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.821195"
                                 y3="-0.041773"
                                 z3="-0.440076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.432459"
                                 y3="1.237554"
                                 z3="-0.445955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542789"
                                 y3="-1.148542"
                                 z3="0.07428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.743641"
                                 y3="1.407628"
                                 z3="0.051874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.854243"
                                 y3="-0.980451"
                                 z3="0.572717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.455923"
                                 y3="0.299106"
                                 z3="0.565182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.341154"
                                 y3="-0.674277"
                                 z3="1.067157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.40781"
                                 y3="1.054619"
                                 z3="0.639498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.523822"
                                 y3="-1.486116"
                                 z3="-0.772939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.976555"
                                 y3="-1.475515"
                                 z3="-1.657942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.911561"
                                 y3="-0.173664"
                                 z3="1.080701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.46725"
                                 y3="-0.727208"
                                 z3="1.968028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.096835"
                                 y3="1.963999"
                                 z3="-0.631551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.948249"
                                 y3="0.799051"
                                 z3="-1.971618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.253867"
                                 y3="-1.235291"
                                 z3="-1.342959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.190894"
                                 y3="0.501155"
                                 z3="-1.756802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.261848"
                                 y3="-3.593647"
                                 z3="-0.412576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.873781"
                                 y3="-2.737801"
                                 z3="0.28415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.449492"
                                 y3="-2.768446"
                                 z3="1.141952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.342386"
                                 y3="1.387271"
                                 z3="2.917536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.712083"
                                 y3="1.678432"
                                 z3="2.293893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.148688"
                                 y3="2.256284"
                                 z3="1.385736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.134198"
                                 y3="1.973939"
                                 z3="-2.038825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.424055"
                                 y3="0.244341"
                                 z3="-1.800573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.591033"
                                 y3="1.389723"
                                 z3="-0.429082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.894879"
                                 y3="2.100618"
                                 z3="-0.860027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.091976"
                                 y3="-2.149722"
                                 z3="0.065452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.211893"
                                 y3="2.397257"
                                 z3="0.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.408079"
                                 y3="-1.84365"
                                 z3="0.956283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.474084"
                                 y3="0.42934"
                                 z3="0.94609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.553379 0.000000 1.552236 2.560495 0.000000 1.553557 2.523227 2.524134 0.000000 1.552561 2.523684 2.522964 2.560709 0.000000 2.636899 1.545979 3.095196 3.955534 3.136975 0.000000 2.613011 3.067834 1.533752 3.115944 3.935874 3.587459 0.000000 2.614617 3.115367 3.937021 1.533661 3.069187 4.591504 4.578836 0.000000 2.613562 3.936267 3.121885 3.063589 1.533756 4.605268 4.583766 3.557197 0.000000 3.929634 2.486459 4.488340 4.995751 4.485475 1.529199 4.661854 5.375958 6.003346 0.000000 4.728137 3.305043 5.568244 5.695848 4.967965 2.557672 5.929906 5.723117 6.490232 1.417871 0.000000 4.750905 3.330652 5.034096 5.670572 5.597197 2.559014 4.767954 6.184883 7.069597 1.417814 2.444642 0.000000 6.020320 4.527056 6.846476 6.853335 6.345395 3.858624 7.031221 6.769636 7.866865 2.457351 1.412783 2.824279 0.000000 6.038482 4.546061 6.419475 6.832531 6.849891 3.859830 6.082783 7.164760 8.351906 2.457672 2.824662 1.413014 2.446718 0.000000 6.581869 5.038059 7.211541 7.355454 7.170427 4.369264 7.097868 7.424611 8.702890 2.840517 2.448978 2.448827 1.414091 1.413980 0.000000 2.145694 1.102593 2.818947 2.633582 3.457595 2.183021 2.748087 3.323444 4.731769 2.710640 3.692904 3.086723 4.695815 4.235513 4.920508 0.000000 2.140325 1.102105 3.482759 2.726483 2.679588 2.176335 4.087533 2.723465 4.092746 2.708508 3.046112 3.725509 4.207666 4.723459 4.922623 1.782250 0.000000 2.136066 3.480935 1.102399 2.676410 2.723005 4.114722 2.176016 4.093031 2.727379 5.546723 6.557636 6.134778 7.865754 7.516804 8.285766 3.764892 4.261437 0.000000 2.138325 2.814839 1.102595 3.453708 2.623298 2.772539 2.182333 4.726772 3.323950 4.238127 5.316866 4.850976 6.629979 6.262518 7.033373 3.277603 3.760422 1.782520 0.000000 2.139739 3.453205 2.624215 1.102679 2.816566 4.749059 3.313788 2.183313 2.743384 5.932508 6.675987 6.604687 7.884230 7.824108 8.396669 3.605357 3.738932 2.304095 3.597114 0.000000 2.135546 2.671773 2.723968 1.102068 3.479641 4.105739 2.720770 2.174377 4.084077 4.965838 5.804719 5.372550 6.841369 6.478604 7.138040 2.309687 3.030049 3.034005 3.734756 1.783198 0.000000 2.137916 2.617238 3.451163 2.819637 1.102462 3.318241 4.723742 2.753386 2.183371 4.405762 4.590933 5.631360 5.906587 6.747990 6.866052 3.595625 2.301161 3.736251 3.591407 3.285520 3.760002 0.000000 2.135770 2.728609 2.669334 3.480545 1.102292 2.746799 4.087351 4.090500 2.175998 4.154674 4.659457 5.305491 6.071449 6.580972 6.906426 3.740001 3.042400 3.023450 2.296268 3.757316 4.256718 1.781842 0.000000 2.916865 2.197983 2.779615 4.288003 3.569025 1.104729 3.049241 5.214879 4.871020 2.167072 3.415530 2.693558 4.594464 4.086254 4.863399 2.545082 3.100264 3.828677 2.265326 4.934771 4.315699 4.033280 3.063181 0.000000 2.916357 2.197520 3.459757 4.344115 2.827945 1.104552 4.301988 4.849014 4.258985 2.164814 2.699114 3.406724 4.088400 4.587150 4.860340 3.104748 2.531210 4.326239 2.935103 5.033581 4.738034 2.939355 2.170443 1.786190 0.000000 3.529645 4.060166 2.142423 4.083650 4.662836 4.324563 1.104448 5.589451 5.125960 5.411820 6.736329 5.412956 7.829071 6.723553 7.825469 3.794917 5.113774 2.482767 2.473622 4.080161 3.731747 5.564405 4.671697 3.571592 4.958859 0.000000 2.931069 2.789685 2.212927 3.581026 4.302386 3.073534 1.102567 4.875688 5.234707 3.880202 5.221851 3.773956 6.209599 5.052303 6.140646 2.270446 3.837428 3.115586 2.565384 4.054306 3.068725 4.943813 4.330393 2.485279 3.973645 1.773310 0.000000 2.948784 3.492402 2.214043 2.864913 4.373092 4.346351 1.102078 4.293072 4.876105 5.308138 6.511754 5.356014 7.548693 6.577084 7.578080 2.972580 4.363113 2.542709 3.120056 2.978975 2.202129 5.066134 4.761576 3.979133 5.105361 1.769950 1.794332 0.000000 3.530743 4.079280 4.663544 2.141590 4.064323 5.598847 5.115743 1.104546 4.299550 6.322840 6.684634 7.010688 7.643573 7.930685 8.217743 4.084272 3.729860 4.680692 5.567409 2.476781 2.477590 3.805264 5.117954 6.161387 5.926104 6.088247 5.481328 4.606511 0.000000 2.946665 2.860420 4.371672 2.213848 3.487685 4.294617 4.873220 1.102135 4.313262 4.787248 4.987822 5.569775 5.904651 6.404381 6.552502 2.986564 2.197110 4.764684 5.063035 3.120864 2.542354 2.964423 4.361613 5.057809 4.627682 5.951640 4.923914 4.652468 1.769631 0.000000 2.939683 3.590508 4.308795 2.214456 2.800086 4.900154 5.234541 1.102396 3.050818 5.771862 5.961719 6.760596 7.071322 7.757480 7.895186 4.070863 3.084361 4.336607 4.956228 2.565087 3.115228 2.293746 3.851806 5.586971 4.910075 6.184020 5.597283 5.078998 1.771755 1.795131 0.000000 3.530449 4.663590 4.086843 4.058370 2.142862 5.141705 5.592336 4.298294 1.104443 6.487357 6.797094 7.667937 8.170194 8.908635 9.131051 5.572015 4.680228 3.734568 4.086469 3.793838 5.111730 2.476160 2.482590 5.480739 4.577669 6.094948 6.182801 5.953637 5.053381 4.972565 3.574712 0.000000 2.948339 4.376032 2.871502 3.483685 2.213976 4.908400 4.298438 4.314072 1.102394 6.398121 7.059267 7.347932 8.455534 8.698439 9.189875 5.073245 4.768724 2.204752 2.994747 2.956200 4.356071 3.120863 2.542946 4.927644 4.622296 4.618639 5.083669 4.651263 4.973616 5.116254 3.978322 1.769827 0.000000 2.934508 4.301918 3.593377 2.788369 2.214316 5.254577 4.887130 3.045924 1.102684 6.570081 7.025160 7.588647 8.348558 8.828591 9.166538 4.955834 4.330533 3.086685 4.068806 2.277126 3.839008 2.567452 3.116507 5.585599 5.041748 5.500850 5.600278 4.934036 3.571971 3.973197 2.474844 1.772365 1.794650 0.000000 4.618629 3.400090 5.611559 5.607052 4.524364 2.765249 6.238445 5.484766 5.987622 2.184406 1.097874 3.442348 2.174792 3.922353 3.440293 4.051411 2.940250 6.498813 5.330422 6.530967 5.917996 4.000581 4.207059 3.748924 2.503209 7.064223 5.690776 6.825634 6.496753 4.809952 5.523156 6.144541 6.652768 6.538971 0.000000 4.660749 3.445096 4.626773 5.562175 5.684736 2.767714 4.096672 6.315817 7.060528 2.184567 3.442544 1.098031 3.922107 2.174879 3.440165 3.016699 4.104419 5.716683 4.469629 6.401405 5.141000 5.912246 5.400773 2.489669 3.736559 4.611855 3.031399 4.708143 7.083573 5.838799 6.972847 7.758725 7.188341 7.578578 4.354395 0.000000 6.772149 5.334268 7.715098 7.554005 6.930170 4.733384 8.006530 7.289416 8.414588 3.447744 2.177041 3.919236 1.095003 3.439398 2.178607 5.588972 4.849090 8.693067 7.493354 8.584894 7.623803 6.358281 6.671967 5.545379 4.791930 8.831629 7.231639 8.502416 8.149534 6.381806 7.485403 8.609516 9.086919 8.872373 2.500367 5.016992 0.000000 6.800611 5.362736 7.032774 7.520340 7.735985 4.734890 6.481836 7.931706 9.207117 3.447977 3.919587 2.177249 3.439511 1.094974 2.178680 4.892335 5.629662 8.126075 6.908925 8.486504 7.038482 7.702812 7.480601 4.786867 5.535665 7.030234 5.399011 6.922139 8.622939 7.186838 8.608055 9.824213 9.485070 9.662192 5.017211 2.500319 4.344942 0.000000 7.642054 6.092017 8.283218 8.348217 8.234282 5.464110 8.108731 8.342688 9.765889 3.935353 3.441291 3.441258 2.179703 2.179634 1.094853 5.920272 5.922976 9.358758 8.119204 9.405959 8.089917 7.884348 7.983780 5.938132 5.934887 8.824683 7.124910 8.546769 9.084844 7.417399 8.825146 10.179125 10.273828 10.203921 4.343494 4.343471 2.510343 2.510568 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0321407 0.2803417 0.2607508</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= 195 195 195 196 196 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8849 LenP2D= 28910.</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= 198 RedAO= T EigKep= 1.12D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">-601.217804120767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.322358778930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104554658163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.529675440715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207316661785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.537712923719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008037483005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542620413006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004907489287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542665987200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045574194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542683043402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017056202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542595776720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087266681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596236925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596140474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596437460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596446619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596446858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596446867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.542596446869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-601.542596447</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">5.992558700061e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.463722962027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.220116414202e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 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">-3.31970863e+00 -8.50048840e-02 1.04597978e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002167936 -0.000365071 -0.002692251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012214326 0.012172596 -0.008461845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011248217 -0.011358337 0.012942316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010676588 0.007608505 0.014399106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946295 -0.008538127 -0.014896734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011752834 -0.006383858 -0.010136378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005886422 -0.023181599 -0.008321697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017358052 0.009345443 0.016086751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012334659 0.019662281 -0.010343201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026342329 -0.000077778 -0.000680667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005876548 0.013890935 0.001845646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006800498 -0.013067684 0.004775769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006093268 0.012454153 0.000775325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006294812 -0.011750824 0.003099567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012595676 0.000539192 0.003273001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010876 -0.004552801 0.000135925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002572290 0.003588656 0.002828448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004491810 0.004468027 -0.002448413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004480988 0.002194542 -0.001628164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535418 0.000282715 -0.004146806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001962204 -0.006377368 -0.000796783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580924 0.001722401 0.004482485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006801873 -0.001726326 -0.000619245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004337512 -0.006952183 -0.001182512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004919949 0.005505435 -0.001024146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708297 -0.004906357 -0.002849403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497211 0.000525585 0.002903100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002845525 0.001593940 0.003978713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003725614 0.000212877 0.004265069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005172753 -0.000163468 0.000270638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503200 0.005028730 -0.003888048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080376 0.004326368 -0.003486408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122324 -0.005068725 -0.001253939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004234611 -0.000411221 0.004637498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004317542 0.005512086 -0.002607173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083249 -0.006208508 -0.001539373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003247402 0.005324451 0.000012941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470416 -0.005090614 0.001035391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005900816 0.000221931 0.001255496</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026342329</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007407756</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">-601.568832993312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.568917069162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084075851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.568915729088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001340074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569174570462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258841374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175015071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569174996969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175052462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175054010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175054180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175054197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569175054221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-601.569175054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.982109975788e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.418920143077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198494836261e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-14.263921 -10.098133 -10.098002 -10.097561 -10.091474 -10.042671 -10.037264 -10.037260 -10.036046 -10.025835 -10.008164 -10.007792 -10.002621 -10.002554 -10.000299 -1.061956 -0.888042 -0.860275 -0.856447 -0.852452 -0.814874 -0.774087 -0.773772 -0.741485 -0.732496 -0.713300 -0.663976 -0.647893 -0.633259 -0.622392 -0.598558 -0.595430 -0.571575 -0.561972 -0.554373 -0.534470 -0.531722 -0.508165 -0.503539 -0.498428 -0.496117 -0.494395 -0.487995 -0.484610 -0.474625 -0.472470 -0.470578 -0.469039 -0.463305 -0.454203 -0.452759 -0.444522 -0.418647 -0.401976 -0.398132 -0.325077 -0.322803 -0.142142 -0.137365 -0.108162 -0.082246 -0.075835 -0.069815 -0.065459 -0.063599 -0.060383 -0.055860 -0.034385 -0.025843 -0.016159 -0.013491 -0.010618 -0.002517 0.002849 0.009281 0.010198 0.013793 0.025809 0.027399 0.032320 0.036527 0.043477 0.052320 0.053603 0.056682 0.057768 0.064409 0.074143 0.076688 0.083813 0.090027 0.090674 0.103779 0.114691 0.124186 0.139710 0.146642 0.154384 0.157734 0.165694 0.166100 0.177248 0.182289 0.186581 0.189365 0.194618 0.198415 0.207761 0.217554 0.224247 0.225786 0.242118 0.247132 0.255392 0.264103 0.279889 0.283562 0.290285 0.295797 0.299290 0.309395 0.311445 0.320306 0.330837 0.333884 0.338669 0.354270 0.369231 0.385791 0.393548 0.405890 0.429311 0.454139 0.458817 0.472930 0.519733 0.524554 0.540752 0.544507 0.570627 0.607747 0.625104 0.635095 0.660092 0.707962 0.724588 0.767029 0.775355 0.794248 0.799207 0.822245 0.827086 0.841345 0.849891 0.858260 0.867090 0.892882 0.910041 0.925438 0.930775 0.937073 0.954092 0.962555 0.979332 0.991375 1.001517 1.016146 1.024582 1.032792 1.054577 1.080391 1.104191 1.117352 1.134784 1.152742 1.180770 1.182504 1.221081 1.242042 1.246669 1.289297 1.397051 1.455059 22.226178 22.315994 22.405628 22.415745 22.425113 22.455989 22.465927 22.485437 22.491933 22.498018 22.534288 22.569148 22.577586 22.677544 31.324670</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">22.050080 15.957706 15.957803 15.957787 15.956928 15.955983 15.956068 15.956212 15.956192 15.955426 15.954818 15.954905 15.955830 15.955747 15.956072 1.746638 1.444498 1.394375 1.414109 1.446348 1.485351 1.552882 1.603741 1.345121 1.423826 1.474884 1.437702 1.402112 1.298856 1.231717 1.206908 1.236806 0.927876 0.999524 1.065269 1.142746 1.124251 1.294184 1.242971 1.104968 1.226373 1.222040 1.271759 1.161913 1.164864 1.177094 1.160009 1.223414 1.223667 1.258730 1.197780 1.202259 1.003735 1.433221 1.357290 1.136464 1.199668 1.492123 1.370227 1.967894 1.256832 1.279979 1.757698 1.473390 1.209175 1.245255 1.725975 1.013958 1.126095 1.282463 1.112785 1.237051 1.304657 1.376417 1.106701 1.179893 1.169989 1.277148 1.033829 1.223394 1.243539 1.209790 1.189397 1.095312 1.325598 1.128827 1.327831 1.165665 1.296992 1.177690 1.272886 1.420246 1.667917 1.238678 0.997437 1.222728 1.381860 1.513596 1.551680 1.436838 1.553583 1.652439 1.757675 1.297388 1.428920 1.376789 1.438754 1.558830 1.821850 1.550282 1.607108 1.914018 1.705001 1.631065 1.524115 1.966760 2.041891 1.928191 2.035925 1.643507 2.071577 1.835281 1.984171 1.819635 1.975347 1.991216 1.896689 1.700235 1.858068 2.010278 1.906715 1.688970 1.757881 2.192103 1.591465 2.159601 2.823825 2.146745 2.507772 1.761813 2.379047 2.819465 2.236051 2.430197 2.478017 2.741983 3.008385 2.950536 2.956533 2.933575 3.011465 2.946021 2.950564 3.054461 2.973592 2.975835 2.949148 2.606821 2.655868 2.891036 2.773659 2.672130 2.675496 2.799773 2.655359 2.564369 2.644936 2.576957 2.750027 2.651978 2.658851 2.613606 2.627028 2.801707 2.794819 2.734333 2.759357 2.753812 2.774356 2.834569 2.845895 3.011956 4.078204 57.407009 57.397249 57.409726 57.410992 57.413568 57.406127 57.400671 57.384259 57.383770 57.381834 57.398701 57.384631 57.396049 57.381723 80.068043</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.982109975788D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2189.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T16:36:41.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.038495 -0.397181 -0.318974 -0.326972 -0.320147 -0.615367 -0.745385 -0.743925 -0.748488 0.509329 -0.430538 -0.425640 -0.225615 -0.225581 -0.230670 0.303936 0.277637 0.263071 0.278921 0.278696 0.268231 0.279706 0.270682 0.246621 0.248945 0.272018 0.255647 0.253519 0.272738 0.257704 0.251125 0.272371 0.253364 0.251936 0.239442 0.235385 0.248915 0.248382 0.254659</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-10.04267 -10.03726 -10.03726 -10.03605 -10.02584 -10.00816 -10.00779 -10.00262 -10.00255 -10.00030 -1.06196 -0.88804 -0.86028 -0.85645 -0.85245 -0.81487 -0.77409 -0.77377 -0.74149 -0.73250 -0.71330 -0.66398 -0.64789 -0.63326 -0.62239 -0.59856 -0.59543 -0.57157 -0.56197 -0.55437 -0.53447 -0.53172 -0.50817 -0.50354 -0.49843 -0.49612 -0.49440 -0.48800 -0.48461 -0.47462 -0.47247 -0.47058 -0.46904 -0.46330 -0.45420 -0.45276 -0.44452 -0.41865 -0.40198 -0.39813 -0.32508 -0.32280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.14214 -0.13737 -0.10816 -0.08225 -0.07584 -0.06982 -0.06546 -0.06360 -0.06038 -0.05586 -0.03439 -0.02584 -0.01616 -0.01349 -0.01062 -0.00252 0.00285 0.00928 0.01020 0.01379 0.02581 0.02740 0.03232 0.03653 0.04348 0.05232 0.05360 0.05668 0.05777 0.06441 0.07414 0.07669 0.08381 0.09003 0.09067 0.10378 0.11469 0.12419 0.13971 0.14664 0.15438 0.15773 0.16569 0.16610 0.17725 0.18229 0.18658 0.18937 0.19462 0.19842 0.20776 0.21755 0.22425 0.22579 0.24212 0.24713 0.25539 0.26410 0.27989 0.28356 0.29028 0.29580 0.29929 0.30939 0.31144 0.32031 0.33084 0.33388 0.33867 0.35427 0.36923 0.38579 0.39355 0.40589 0.42931 0.45414 0.45882 0.47293 0.51973 0.52455 0.54075 0.54451 0.57063 0.60775 0.62510 0.63510 0.66009 0.70796 0.72459 0.76703 0.77535 0.79425 0.79921 0.82225 0.82709 0.84134 0.84989 0.85826 0.86709 0.89288 0.91004 0.92544 0.93078 0.93707 0.95409 0.96255 0.97933 0.99137 1.00152 1.01615 1.02458 1.03279 1.05458 1.08039 1.10419 1.11735 1.13478 1.15274 1.18077 1.18250 1.22108 1.24204 1.24667 1.28930 1.39705 1.45506 22.22618 22.31599 22.40563 22.41574 22.42511 22.45599 22.46593 22.48544 22.49193 22.49802 22.53429 22.56915 22.57759 22.67754 31.32467</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-14.26392 -10.09813 -10.09800 -10.09756 -10.09147 -10.04267 -10.03726 -10.03726 -10.03605 -10.02584 -10.00816 -10.00779 -10.00262 -10.00255 -10.00030 -1.06196 -0.88804 -0.86028 -0.85645 -0.85245 -0.81487 -0.77409 -0.77377 -0.74149 -0.73250 -0.71330 -0.66398 -0.64789 -0.63326 -0.62239 -0.59856 -0.59543 -0.57157 -0.56197 -0.55437 -0.53447 -0.53172 -0.50817 -0.50354 -0.49843 -0.49612 -0.49440 -0.48800 -0.48461 -0.47462 -0.47247 -0.47058 -0.46904 -0.46330 -0.45420 -0.45276 -0.44452 -0.41865 -0.40198 -0.39813 -0.32508 -0.32280 -0.14214 -0.13737 -0.10816 -0.08225 -0.07584 -0.06982 -0.06546 -0.06360 -0.06038 -0.05586 -0.03439 -0.02584 -0.01616 -0.01349 -0.01062 -0.00252 0.00285 0.00928 0.01020 0.01379 0.02581 0.02740 0.03232 0.03653 0.04348 0.05232 0.05360 0.05668 0.05777 0.06441 0.07414 0.07669 0.08381 0.09003 0.09067 0.10378 0.11469 0.12419 0.13971 0.14664 0.15438 0.15773 0.16569 0.16610 0.17725 0.18229 0.18658 0.18937 0.19462 0.19842 0.20776 0.21755 0.22425 0.22579 0.24212 0.24713 0.25539 0.26410 0.27989 0.28356 0.29028 0.29580 0.29929 0.30939 0.31144 0.32031 0.33084 0.33388 0.33867 0.35427 0.36923 0.38579 0.39355 0.40589 0.42931 0.45414 0.45882 0.47293 0.51973 0.52455 0.54075 0.54451 0.57063 0.60775 0.62510 0.63510 0.66009 0.70796 0.72459 0.76703 0.77535 0.79425 0.79921 0.82225 0.82709 0.84134 0.84989 0.85826 0.86709 0.89288 0.91004 0.92544 0.93078 0.93707 0.95409 0.96255 0.97933 0.99137 1.00152 1.01615 1.02458 1.03279 1.05458 1.08039 1.10419 1.11735 1.13478 1.15274 1.18077 1.18250 1.22108 1.24204 1.24667 1.28930 1.39705 1.45506 22.22618 22.31599 22.40563 22.41574 22.42511 22.45599 22.46593 22.48544 22.49193 22.49802 22.53429 22.56915 22.57759 22.67754 31.32467</array>
                        <matrix cols="198"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="198">0.59311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11489 0.00706 -0.00111 -0.00039 -0.00328 -0.04446 0.02308 -0.00196 -0.00051 -0.00679 0.00439 -0.04668 -0.00312 0.00273 0.00028 0.00033 -0.00057 0.00531 0.00144 0.00310 0.00075 0.00139 -0.01146 0.00003 0.01649 0.00399 0.00176 0.00024 0.00829 -0.00257 -0.00066 -0.00318 0.00210 -0.00058 -0.00005 0.00053 -0.00004 -0.00257 -0.00433 0.00004 -0.00006 0.00504 -0.02270 0.00037 -0.08775 0.00617 0.01579 -0.00136 0.00358 0.00417 -0.00003 0.00890 0.00501 -0.01241 -0.02218 0.00275 0.00980 0.00169 0.00021 -0.00077 -0.00194 -0.00326 -0.00136 -0.01595 -0.00086 -0.00153 0.00612 0.00066 0.00087 -0.00164 -0.00070 -0.00005 0.00487 -0.00085 0.00300 -0.00122 0.00319 -0.00594 0.00809 -0.00563 0.00595 0.00290 0.00556 -0.00067 -0.00144 0.01309 -0.01463 -0.02287 -0.00624 0.00614 -0.00351 0.02267 -0.02000 0.00359 -0.01374 0.01300 0.00359 -0.00392 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.15954 0.83074 0.82915 0.81327 0.99032 0.98605 0.98539 0.18203 0.16310 0.16500 1.17442 0.81399 0.73859 0.65113 0.70047 0.97526 0.92607 -0.00482 0.26514 0.12636 1.17438 0.81411 0.73707 0.63275 0.95616 0.74984 0.90568 0.17493 0.00979 0.13728 1.17438 0.81410 0.73720 0.63247 0.90223 0.94036 0.76763 0.16275 0.10884 0.05856 1.17438 0.81411 0.73695 0.63313 0.92343 0.82985 0.85865 0.07598 0.11940 0.12759 1.17423 0.81411 0.71836 0.72591 0.86620 0.94350 0.87637 0.09695 0.25462 0.13431 1.17418 0.81436 0.72090 0.71723 0.93489 0.87650 0.92038 0.20216 0.14777 0.19516 1.17418 0.81438 0.72101 0.71643 0.94517 0.86482 0.92218 0.22674 0.11969 0.20016 1.17418 0.81437 0.72059 0.71834 0.84827 0.94361 0.94043 0.10174 0.23275 0.21385 1.17438 0.81397 0.75017 0.40412 0.86028 0.92025 0.80334 -0.12446 -0.24681 0.14473 1.17439 0.81405 0.75095 0.55681 0.90422 0.91300 0.79591 0.11835 0.13815 0.24043 1.17439 0.81404 0.75110 0.55613 0.90200 0.91954 0.79061 0.10346 0.17189 0.22245 1.17442 0.81414 0.75757 0.52963 0.89219 0.93801 0.77093 0.03949 0.11768 0.18660 1.17443 0.81413 0.75771 0.52859 0.89469 0.93154 0.77478 0.05412 0.07764 0.21169 1.17443 0.81415 0.75798 0.54430 0.92186 0.90270 0.77364 0.15084 -0.02174 0.20720 0.51271 0.20733 0.51276 0.20966 0.51281 0.23382 0.51345 0.22638 0.51325 0.22742 0.51278 0.22917 0.51317 0.22422 0.51323 0.22964 0.51357 0.24826 0.51350 0.24523 0.50282 0.22931 0.50990 0.24783 0.50952 0.24591 0.50278 0.22914 0.50919 0.24214 0.50986 0.24874 0.50278 0.22899 0.50939 0.24695 0.50969 0.24733 0.51555 0.25223 0.51556 0.25706 0.51386 0.24200 0.51383 0.24206 0.51328 0.23659</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.104597 -0.366609 -0.291980 -0.298530 -0.293474 -0.604550 -0.703532 -0.704764 -0.708120 0.500022 -0.406250 -0.405612 -0.220659 -0.219337 -0.225365 0.279967 0.277578 0.253365 0.260165 0.259331 0.258048 0.262609 0.257125 0.238170 0.241262 0.267870 0.242270 0.244576 0.268083 0.248678 0.241409 0.268226 0.243656 0.242983 0.232221 0.227378 0.244143 0.244113 0.250131</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.29655471e+00 -9.80613122e-02 7.20883610e-02</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">-8.3790 -0.2492 0.1832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.4013 -75.4044 -84.8568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4270 3.7909 -1.1832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.1528 -5.8502 -15.3026 0.4270 3.7909 -1.1832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.4772 -8.2405 -0.6034 3.9873 13.5942 20.9792 -20.5014 4.7205 -4.5843 -4.9317</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3724.7236 -885.7113 -575.8254 0.6053 88.8238 32.4726 -8.4299 -77.0662 -0.0801 -771.2897 -792.3744 -250.1878 -19.3581 -1.4142 -22.4567</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">-601.5691751</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.298E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.552E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.7266242,-4.349487,-11.3771372,0.3174502,2.8184058,-0.8796449</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8594384 -0.0848733 0.0455202</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.08712674"
                        y3="-0.08870781"
                        z3="-0.03406625">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031980 -0.000039755 0.000039311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008758 0.000041236 -0.000111216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025242 -0.000011203 0.000071458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000061422 0.000037787 -0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040184 -0.000039947 -0.000029325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007135 0.000000943 0.000063863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010039 -0.000037375 -0.000040524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000044899 0.000000113 0.000008827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013563 0.000039899 -0.000001700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017685 -0.000035490 0.000015429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000044113 0.000012798 0.000023070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020579 0.000005475 -0.000034191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032855 0.000009639 -0.000013498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001373 0.000017146 0.000005879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015476 -0.000026679 0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014803 -0.000002346 0.000036709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024537 -0.000010546 0.000016502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007140 -0.000030485 -0.000004694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008934 -0.000013106 -0.000031171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000040550 0.000000239 -0.000002131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026258 0.000010086 0.000022091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005103 0.000036187 0.000013867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000186 0.000025137 -0.000013848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016100 -0.000010759 0.000023682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000264 0.000024701 -0.000048718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006999 -0.000001442 -0.000015926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015752 0.000016287 0.000003829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019267 0.000017270 0.000029211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000876 -0.000020555 0.000013266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000039096 0.000013318 -0.000015167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002670 -0.000005496 -0.000014789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000024861 0.000006091 -0.000023341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008206 -0.000028821 0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000021128 -0.000001140 -0.000004317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005504 0.000017261 -0.000003837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000009445 -0.000011990 0.000017282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000786 0.000003048 -0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004715 -0.000007306 0.000004530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012924 -0.000000219 -0.000006166</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.5654942"
                        y3="0.03462233"
                        z3="0.25300384"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.42816991"
                        y3="-1.47116068"
                        z3="-0.652088"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.85829146"
                        y3="0.06239633"
                        z3="1.30608746"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49503217"
                        y3="1.02082156"
                        z3="-1.04054712"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38626552"
                        y3="-0.21549945"
                        z3="-0.93932376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.96765723"
                        y3="-2.69222306"
                        z3="0.15372117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.74221793"
                        y3="1.42958788"
                        z3="1.99123733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.99729547"
                        y3="1.14254972"
                        z3="-1.32479027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.82119482"
                        y3="-0.04177309"
                        z3="-0.44007624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43245888"
                        y3="1.23755449"
                        z3="-0.4459553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54278858"
                        y3="-1.14854188"
                        z3="0.0742799"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.74364057"
                        y3="1.40762779"
                        z3="0.05187432"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.85424321"
                        y3="-0.980451"
                        z3="0.57271739"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.45592287"
                        y3="0.29910562"
                        z3="0.56518237"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.34115432"
                        y3="-0.67427689"
                        z3="1.06715693"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.40780965"
                        y3="1.05461878"
                        z3="0.63949822"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.52382238"
                        y3="-1.48611556"
                        z3="-0.77293931"/>
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                        x3="-1.97655495"
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                        z3="-1.65794165"/>
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                        x3="-3.91156088"
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                        z3="1.08070096"/>
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                        x3="-2.46725025"
                        y3="-0.727208"
                        z3="1.96802817"/>
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                        id="a22"
                        x3="-2.09683474"
                        y3="1.96399867"
                        z3="-0.63155097"/>
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                        id="a23"
                        x3="-1.94824927"
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                        z3="-1.97161843"/>
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                        y3="-1.23529079"
                        z3="-1.34295883"/>
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                        x3="0.19089402"
                        y3="0.50115452"
                        z3="-1.75680232"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.26184758"
                        y3="-3.59364668"
                        z3="-0.412576"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8737812"
                        y3="-2.73780134"
                        z3="0.28415012"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4494923"
                        y3="-2.76844648"
                        z3="1.14195226"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.34238648"
                        y3="1.38727122"
                        z3="2.91753612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.71208345"
                        y3="1.6784315"
                        z3="2.29389294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.14868758"
                        y3="2.25628414"
                        z3="1.38573591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.13419831"
                        y3="1.97393882"
                        z3="-2.03882467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.42405492"
                        y3="0.24434127"
                        z3="-1.80057347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59103288"
                        y3="1.38972258"
                        z3="-0.42908179"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.89487896"
                        y3="2.10061844"
                        z3="-0.8600275"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.09197605"
                        y3="-2.14972236"
                        z3="0.06545249"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2118928"
                        y3="2.39725718"
                        z3="0.03176084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.40807925"
                        y3="-1.84364952"
                        z3="0.95628267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.47408404"
                        y3="0.42934009"
                        z3="0.94609044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046884</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24N)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.08713"
                        y3="-0.08871"
                        z3="-0.03407"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.56549"
                        y3="0.03462"
                        z3="0.2530"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.42817"
                        y3="-1.47116"
                        z3="-0.65209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.85829"
                        y3="0.0624"
                        z3="1.30609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49503"
                        y3="1.02082"
                        z3="-1.04055"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38627"
                        y3="-0.2155"
                        z3="-0.93932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.96766"
                        y3="-2.69222"
                        z3="0.15372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.74222"
                        y3="1.42959"
                        z3="1.99124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9973"
                        y3="1.14255"
                        z3="-1.32479"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8212"
                        y3="-0.04177"
                        z3="-0.44008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43246"
                        y3="1.23755"
                        z3="-0.44596"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54279"
                        y3="-1.14854"
                        z3="0.07428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.74364"
                        y3="1.40763"
                        z3="0.05187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.85424"
                        y3="-0.98045"
                        z3="0.57272"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.45592"
                        y3="0.29911"
                        z3="0.56518"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.34115"
                        y3="-0.67428"
                        z3="1.06716"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.40781"
                        y3="1.05462"
                        z3="0.6395"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.52382"
                        y3="-1.48612"
                        z3="-0.77294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97656"
                        y3="-1.47552"
                        z3="-1.65794"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.91156"
                        y3="-0.17366"
                        z3="1.0807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.46725"
                        y3="-0.72721"
                        z3="1.96803"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09684"
                        y3="1.9640"
                        z3="-0.63155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.94825"
                        y3="0.79905"
                        z3="-1.97162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.25387"
                        y3="-1.23529"
                        z3="-1.34296"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.19089"
                        y3="0.50116"
                        z3="-1.7568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.26185"
                        y3="-3.59365"
                        z3="-0.41258"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.87378"
                        y3="-2.7378"
                        z3="0.28415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.44949"
                        y3="-2.76845"
                        z3="1.14195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.34239"
                        y3="1.38727"
                        z3="2.91754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.71208"
                        y3="1.67843"
                        z3="2.29389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.14869"
                        y3="2.25628"
                        z3="1.38574"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1342"
                        y3="1.97394"
                        z3="-2.03883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.42406"
                        y3="0.24434"
                        z3="-1.80057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59103"
                        y3="1.38972"
                        z3="-0.42908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.89488"
                        y3="2.10062"
                        z3="-0.86003"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.09198"
                        y3="-2.14972"
                        z3="0.06545"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.21189"
                        y3="2.39726"
                        z3="0.03176"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.40808"
                        y3="-1.84365"
                        z3="0.95628"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.47408"
                        y3="0.42934"
                        z3="0.94609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25270.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=000046884-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000046884</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000125 0.000041 0.103519 0.027715</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.786483e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1020.6451482839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.087127"
                                 y3="-0.088708"
                                 z3="-0.034066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.565494"
                                 y3="0.034622"
                                 z3="0.253004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.42817"
                                 y3="-1.471161"
                                 z3="-0.652088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.858291"
                                 y3="0.062396"
                                 z3="1.306087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.495032"
                                 y3="1.020822"
                                 z3="-1.040547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.386266"
                                 y3="-0.215499"
                                 z3="-0.939324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.967657"
                                 y3="-2.692223"
                                 z3="0.153721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.742218"
                                 y3="1.429588"
                                 z3="1.991237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.997295"
                                 y3="1.14255"
                                 z3="-1.32479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.821195"
                                 y3="-0.041773"
                                 z3="-0.440076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.432459"
                                 y3="1.237554"
                                 z3="-0.445955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542789"
                                 y3="-1.148542"
                                 z3="0.07428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.743641"
                                 y3="1.407628"
                                 z3="0.051874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.854243"
                                 y3="-0.980451"
                                 z3="0.572717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.455923"
                                 y3="0.299106"
                                 z3="0.565182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.341154"
                                 y3="-0.674277"
                                 z3="1.067157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.40781"
                                 y3="1.054619"
                                 z3="0.639498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.523822"
                                 y3="-1.486116"
                                 z3="-0.772939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.976555"
                                 y3="-1.475515"
                                 z3="-1.657942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.911561"
                                 y3="-0.173664"
                                 z3="1.080701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.46725"
                                 y3="-0.727208"
                                 z3="1.968028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.096835"
                                 y3="1.963999"
                                 z3="-0.631551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.948249"
                                 y3="0.799051"
                                 z3="-1.971618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.253867"
                                 y3="-1.235291"
                                 z3="-1.342959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.190894"
                                 y3="0.501155"
                                 z3="-1.756802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.261848"
                                 y3="-3.593647"
                                 z3="-0.412576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.873781"
                                 y3="-2.737801"
                                 z3="0.28415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.449492"
                                 y3="-2.768446"
                                 z3="1.141952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.342386"
                                 y3="1.387271"
                                 z3="2.917536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.712083"
                                 y3="1.678432"
                                 z3="2.293893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.148688"
                                 y3="2.256284"
                                 z3="1.385736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.134198"
                                 y3="1.973939"
                                 z3="-2.038825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.424055"
                                 y3="0.244341"
                                 z3="-1.800573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.591033"
                                 y3="1.389723"
                                 z3="-0.429082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.894879"
                                 y3="2.100618"
                                 z3="-0.860027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.091976"
                                 y3="-2.149722"
                                 z3="0.065452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.211893"
                                 y3="2.397257"
                                 z3="0.031761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.408079"
                                 y3="-1.84365"
                                 z3="0.956283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.474084"
                                 y3="0.42934"
                                 z3="0.94609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.553379 0.000000 1.552236 2.560495 0.000000 1.553556 2.523227 2.524134 0.000000 1.552562 2.523684 2.522965 2.560709 0.000000 2.636900 1.545980 3.095197 3.955534 3.136975 0.000000 2.613011 3.067833 1.533751 3.115943 3.935874 3.587459 0.000000 2.614616 3.115367 3.937021 1.533661 3.069186 4.591504 4.578836 0.000000 2.613562 3.936267 3.121885 3.063589 1.533755 4.605267 4.583766 3.557196 0.000000 3.929635 2.486459 4.488341 4.995751 4.485475 1.529199 4.661854 5.375958 6.003346 0.000000 4.728137 3.305043 5.568244 5.695848 4.967965 2.557671 5.929906 5.723117 6.490232 1.417870 0.000000 4.750906 3.330652 5.034096 5.670572 5.597197 2.559014 4.767954 6.184883 7.069597 1.417814 2.444641 0.000000 6.020321 4.527057 6.846476 6.853335 6.345395 3.858624 7.031222 6.769636 7.866865 2.457352 1.412783 2.824279 0.000000 6.038482 4.546060 6.419475 6.832531 6.849891 3.859830 6.082782 7.164760 8.351905 2.457672 2.824661 1.413013 2.446719 0.000000 6.581869 5.038059 7.211541 7.355454 7.170426 4.369264 7.097868 7.424612 8.702890 2.840516 2.448977 2.448826 1.414090 1.413981 0.000000 2.145694 1.102593 2.818947 2.633582 3.457596 2.183022 2.748087 3.323444 4.731769 2.710639 3.692903 3.086723 4.695815 4.235513 4.920508 0.000000 2.140325 1.102105 3.482759 2.726482 2.679587 2.176335 4.087533 2.723465 4.092745 2.708509 3.046113 3.725510 4.207667 4.723459 4.922623 1.782250 0.000000 2.136065 3.480935 1.102398 2.676410 2.723006 4.114722 2.176015 4.093031 2.727380 5.546723 6.557635 6.134778 7.865754 7.516803 8.285766 3.764892 4.261437 0.000000 2.138325 2.814840 1.102596 3.453708 2.623298 2.772539 2.182334 4.726772 3.323950 4.238127 5.316866 4.850977 6.629979 6.262518 7.033373 3.277603 3.760421 1.782520 0.000000 2.139739 3.453206 2.624215 1.102679 2.816566 4.749060 3.313788 2.183313 2.743384 5.932508 6.675987 6.604688 7.884230 7.824108 8.396670 3.605358 3.738932 2.304095 3.597114 0.000000 2.135546 2.671772 2.723968 1.102068 3.479641 4.105739 2.720770 2.174377 4.084077 4.965838 5.804718 5.372550 6.841370 6.478603 7.138040 2.309687 3.030048 3.034005 3.734756 1.783198 0.000000 2.137917 2.617239 3.451163 2.819637 1.102462 3.318241 4.723742 2.753385 2.183371 4.405762 4.590934 5.631360 5.906588 6.747991 6.866052 3.595626 2.301161 3.736252 3.591407 3.285520 3.760002 0.000000 2.135769 2.728609 2.669334 3.480544 1.102292 2.746799 4.087351 4.090499 2.175998 4.154674 4.659457 5.305491 6.071449 6.580971 6.906426 3.740000 3.042399 3.023450 2.296267 3.757315 4.256717 1.781842 0.000000 2.916866 2.197983 2.779615 4.288002 3.569026 1.104729 3.049241 5.214880 4.871020 2.167072 3.415529 2.693558 4.594464 4.086253 4.863399 2.545083 3.100265 3.828677 2.265327 4.934772 4.315699 4.033281 3.063180 0.000000 2.916357 2.197520 3.459757 4.344114 2.827945 1.104551 4.301988 4.849013 4.258985 2.164814 2.699114 3.406724 4.088400 4.587150 4.860340 3.104748 2.531210 4.326239 2.935104 5.033581 4.738034 2.939355 2.170443 1.786190 0.000000 3.529645 4.060166 2.142423 4.083650 4.662837 4.324564 1.104448 5.589451 5.125961 5.411821 6.736330 5.412957 7.829072 6.723553 7.825470 3.794917 5.113775 2.482766 2.473623 4.080161 3.731747 5.564405 4.671697 3.571593 4.958860 0.000000 2.931069 2.789685 2.212926 3.581025 4.302386 3.073535 1.102567 4.875688 5.234706 3.880202 5.221851 3.773956 6.209599 5.052303 6.140646 2.270446 3.837428 3.115585 2.565385 4.054306 3.068725 4.943814 4.330392 2.485279 3.973645 1.773310 0.000000 2.948783 3.492401 2.214042 2.864912 4.373091 4.346352 1.102078 4.293072 4.876105 5.308138 6.511753 5.356014 7.548693 6.577084 7.578080 2.972579 4.363113 2.542708 3.120056 2.978975 2.202128 5.066134 4.761575 3.979133 5.105360 1.769950 1.794332 0.000000 3.530743 4.079279 4.663544 2.141590 4.064322 5.598847 5.115743 1.104546 4.299549 6.322839 6.684633 7.010687 7.643573 7.930684 8.217743 4.084272 3.729859 4.680692 5.567408 2.476780 2.477590 3.805264 5.117953 6.161387 5.926104 6.088247 5.481328 4.606511 0.000000 2.946665 2.860421 4.371673 2.213849 3.487686 4.294617 4.873221 1.102135 4.313262 4.787248 4.987822 5.569776 5.904651 6.404381 6.552502 2.986564 2.197110 4.764685 5.063035 3.120865 2.542355 2.964423 4.361613 5.057809 4.627681 5.951641 4.923914 4.652469 1.769631 0.000000 2.939683 3.590509 4.308796 2.214457 2.800086 4.900155 5.234541 1.102395 3.050818 5.771862 5.961720 6.760597 7.071323 7.757480 7.895186 4.070863 3.084361 4.336607 4.956228 2.565087 3.115228 2.293746 3.851806 5.586972 4.910074 6.184020 5.597283 5.078998 1.771754 1.795131 0.000000 3.530449 4.663591 4.086843 4.058371 2.142862 5.141706 5.592336 4.298293 1.104444 6.487357 6.797094 7.667937 8.170194 8.908634 9.131051 5.572015 4.680228 3.734569 4.086469 3.793838 5.111730 2.476160 2.482590 5.480739 4.577669 6.094948 6.182801 5.953637 5.053381 4.972566 3.574712 0.000000 2.948339 4.376032 2.871502 3.483684 2.213977 4.908400 4.298437 4.314071 1.102394 6.398122 7.059267 7.347933 8.455534 8.698439 9.189875 5.073245 4.768723 2.204752 2.994746 2.956200 4.356070 3.120864 2.542946 4.927644 4.622296 4.618639 5.083669 4.651262 4.973615 5.116255 3.978321 1.769828 0.000000 2.934509 4.301919 3.593378 2.788369 2.214317 5.254578 4.887130 3.045924 1.102684 6.570081 7.025160 7.588648 8.348559 8.828591 9.166538 4.955835 4.330533 3.086685 4.068806 2.277127 3.839009 2.567452 3.116507 5.585600 5.041748 5.500850 5.600278 4.934036 3.571971 3.973198 2.474844 1.772365 1.794650 0.000000 4.618629 3.400090 5.611559 5.607051 4.524364 2.765248 6.238445 5.484766 5.987622 2.184405 1.097874 3.442348 2.174792 3.922352 3.440293 4.051410 2.940249 6.498813 5.330422 6.530967 5.917995 4.000581 4.207059 3.748924 2.503208 7.064223 5.690775 6.825633 6.496752 4.809951 5.523156 6.144541 6.652768 6.538971 0.000000 4.660749 3.445095 4.626773 5.562174 5.684736 2.767714 4.096672 6.315817 7.060528 2.184566 3.442543 1.098031 3.922107 2.174879 3.440165 3.016699 4.104420 5.716683 4.469629 6.401405 5.141000 5.912246 5.400772 2.489669 3.736559 4.611856 3.031399 4.708142 7.083572 5.838799 6.972847 7.758724 7.188341 7.578578 4.354394 0.000000 6.772149 5.334268 7.715098 7.554005 6.930170 4.733384 8.006530 7.289416 8.414588 3.447743 2.177041 3.919235 1.095002 3.439398 2.178606 5.588972 4.849090 8.693067 7.493354 8.584895 7.623802 6.358282 6.671967 5.545379 4.791930 8.831630 7.231639 8.502415 8.149534 6.381806 7.485404 8.609516 9.086919 8.872373 2.500367 5.016991 0.000000 6.800611 5.362736 7.032774 7.520340 7.735985 4.734890 6.481835 7.931706 9.207117 3.447977 3.919587 2.177249 3.439512 1.094975 2.178681 4.892335 5.629663 8.126075 6.908925 8.486504 7.038481 7.702812 7.480600 4.786867 5.535665 7.030234 5.399010 6.922138 8.622939 7.186838 8.608055 9.824213 9.485070 9.662192 5.017211 2.500319 4.344942 0.000000 7.642054 6.092017 8.283218 8.348217 8.234281 5.464110 8.108731 8.342688 9.765889 3.935353 3.441291 3.441258 2.179702 2.179634 1.094853 5.920272 5.922976 9.358758 8.119204 9.405959 8.089916 7.884348 7.983779 5.938132 5.934887 8.824684 7.124910 8.546769 9.084843 7.417398 8.825146 10.179125 10.273828 10.203921 4.343494 4.343471 2.510343 2.510568 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.856297"
                                 y3="0.084436"
                                 z3="0.008792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.326937"
                                 y3="-0.044929"
                                 z3="0.248186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.213591"
                                 y3="1.476627"
                                 z3="-0.577368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.587198"
                                 y3="-0.086518"
                                 z3="1.368973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.295862"
                                 y3="-1.00899"
                                 z3="-1.001975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.589058"
                                 y3="0.222556"
                                 z3="-0.968144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.727283"
                                 y3="2.684613"
                                 z3="0.232981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.452739"
                                 y3="-1.464247"
                                 z3="2.029202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.80615"
                                 y3="-1.124717"
                                 z3="-1.242899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.038032"
                                 y3="0.039618"
                                 z3="-0.514869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.646893"
                                 y3="-1.240115"
                                 z3="-0.558768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.776398"
                                 y3="1.137547"
                                 z3="-0.005393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.972139"
                                 y3="-1.419249"
                                 z3="-0.103145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.101937"
                                 y3="0.960386"
                                 z3="0.45086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.701169"
                                 y3="-0.319541"
                                 z3="0.405589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.077227"
                                 y3="0.651078"
                                 z3="1.066068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.159302"
                                 y3="-1.070938"
                                 z3="0.614027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.312348"
                                 y3="1.494611"
                                 z3="-0.665076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.792305"
                                 y3="1.496028"
                                 z3="-1.596122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.646386"
                                 y3="0.154113"
                                 z3="1.178924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.175299"
                                 y3="0.692357"
                                 z3="2.030975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.887031"
                                 y3="-1.958791"
                                 z3="-0.619672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.776879"
                                 y3="-0.773453"
                                 z3="-1.945493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.446183"
                                 y3="1.248598"
                                 z3="-1.351877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.368192"
                                 y3="-0.481184"
                                 z3="-1.790336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.036931"
                                 y3="3.594984"
                                 z3="-0.310294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.629923"
                                 y3="2.727009"
                                 z3="0.331247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.179181"
                                 y3="2.746084"
                                 z3="1.236269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.024823"
                                 y3="-1.435597"
                                 z3="2.973617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.41438"
                                 y3="-1.718829"
                                 z3="2.296974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.878426"
                                 y3="-2.281064"
                                 z3="1.423499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.96565"
                                 y3="-1.944838"
                                 z3="-1.965226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.2456"
                                 y3="-0.218817"
                                 z3="-1.691787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.373165"
                                 y3="-1.385057"
                                 z3="-0.333707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.095834"
                                 y3="-2.096112"
                                 z3="-0.96978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.327051"
                                 y3="2.139222"
                                 z3="0.014715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.438068"
                                 y3="-2.408947"
                                 z3="-0.152522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.668331"
                                 y3="1.816972"
                                 z3="0.830898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.730083"
                                 y3="-0.456723"
                                 z3="0.753754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0321407 0.2803417 0.2607508</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= 9591 NPrTT= 47358 LenC2= 8849 LenP2D= 28910.</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= 198 RedAO= T EigKep= 1.12D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">-601.259134910730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.343281140931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084146230201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.548738823697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205457682766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.562847939362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014109115664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.568883907025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006035967663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.568971060875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087153850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569005878889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034818013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170352793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164473905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170547057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170689257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170804870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170821945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170822384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170822433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-601.569170822441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-601.569170822</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">5.982109754005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.418920215595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198494921088e+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=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   402653184 MDV=   208439682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439682 LenY=   208400037</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652592 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=198026022.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.28D+02 8.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 4.18D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.39D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.66D-05 5.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 3.48D-09 5.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 8.31D-14 2.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 1.00D-16 1.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 151.41 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">187.911 1.551 151.329 -13.674 5.781 114.982</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.491 6.732 279.912 -34.403 18.821 191.274</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">PT2447S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T16:47:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.26392 -10.09814 -10.09800 -10.09756 -10.09147 -10.04267 -10.03727 -10.03726 -10.03605 -10.02583 -10.00817 -10.00779 -10.00262 -10.00255 -10.00030 -1.06195 -0.88804 -0.86028 -0.85644 -0.85245 -0.81487 -0.77409 -0.77377 -0.74148 -0.73250 -0.71330 -0.66398 -0.64789 -0.63326 -0.62239 -0.59856 -0.59543 -0.57157 -0.56197 -0.55437 -0.53447 -0.53172 -0.50816 -0.50354 -0.49843 -0.49612 -0.49439 -0.48799 -0.48461 -0.47462 -0.47247 -0.47058 -0.46904 -0.46330 -0.45420 -0.45276 -0.44452 -0.41865 -0.40198 -0.39813 -0.32508 -0.32280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.14214 -0.13736 -0.10817 -0.08224 -0.07583 -0.06982 -0.06546 -0.06360 -0.06038 -0.05586 -0.03438 -0.02584 -0.01616 -0.01349 -0.01062 -0.00252 0.00285 0.00928 0.01020 0.01379 0.02581 0.02740 0.03232 0.03653 0.04348 0.05232 0.05360 0.05668 0.05777 0.06441 0.07414 0.07669 0.08382 0.09003 0.09067 0.10378 0.11469 0.12418 0.13971 0.14665 0.15438 0.15774 0.16569 0.16610 0.17725 0.18229 0.18658 0.18937 0.19462 0.19842 0.20777 0.21756 0.22424 0.22579 0.24211 0.24714 0.25539 0.26411 0.27988 0.28356 0.29028 0.29580 0.29929 0.30939 0.31144 0.32031 0.33084 0.33389 0.33867 0.35427 0.36923 0.38579 0.39353 0.40589 0.42931 0.45413 0.45882 0.47292 0.51974 0.52456 0.54074 0.54450 0.57061 0.60774 0.62509 0.63507 0.66010 0.70796 0.72458 0.76703 0.77536 0.79425 0.79921 0.82225 0.82709 0.84135 0.84990 0.85827 0.86710 0.89288 0.91004 0.92544 0.93076 0.93707 0.95410 0.96256 0.97934 0.99137 1.00152 1.01615 1.02458 1.03279 1.05457 1.08039 1.10419 1.11735 1.13478 1.15275 1.18077 1.18250 1.22108 1.24204 1.24666 1.28929 1.39705 1.45507 22.22618 22.31599 22.40563 22.41574 22.42512 22.45599 22.46593 22.48544 22.49193 22.49802 22.53429 22.56915 22.57759 22.67754 31.32467</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.104680 -0.366514 -0.292071 -0.298506 -0.293431 -0.604483 -0.703532 -0.704809 -0.708085 0.499978 -0.406255 -0.405609 -0.220623 -0.219331 -0.225388 0.279943 0.277557 0.253392 0.260190 0.259350 0.258041 0.262617 0.257115 0.238159 0.241232 0.267875 0.242274 0.244580 0.268091 0.248690 0.241418 0.268218 0.243646 0.242975 0.232213 0.227374 0.244129 0.244113 0.250144</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.104680 0.190986 0.221511 0.218885 0.226301 -0.125092 0.051198 0.053391 0.046755 0.499978 -0.174042 -0.178235 0.023506 0.024782 0.024756</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.85662901e+00 8.73043809e-02 1.32544211e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87911362e+02 1.55087235e+00 1.51328689e+02 -1.36739672e+01 5.78068015e+00 1.14982296e+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">-13.7504 -2.5812 -0.0008 -0.0006 0.0004 8.1646 19.7575 30.8972 60.4470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">15.6583 30.1802 60.4138 80.0536 95.0729 116.2530 125.6598 157.4085 212.1996 224.3453 235.7166 260.8041 286.2231 303.5774 326.1019 338.9187 359.0409 374.6015 401.5737 437.6106 458.4223 511.3014 529.0745 584.2429 617.3277 667.3484 707.2341 762.3779 768.9863 773.0553 786.4519 803.3008 818.8896 852.9462 861.8639 867.2175 907.1784 927.8786 980.6891 990.3478 1007.8754 1008.5778 1018.5002 1026.2938 1027.0262 1040.3070 1044.4277 1073.1034 1081.9480 1105.0273 1116.6161 1152.6160 1167.0928 1179.7997 1180.5035 1190.3264 1209.7470 1218.3407 1283.2657 1288.4326 1292.2198 1299.9309 1330.0037 1336.5147 1348.8015 1370.2709 1374.6945 1377.5615 1385.3843 1411.9676 1412.7059 1417.9366 1444.2045 1460.4239 1470.5209 1473.7103 1476.8732 1477.6305 1481.1346 1483.6728 1486.3144 1488.0890 1490.3910 1493.5380 1501.6674 1596.4259 1611.7390 3007.0917 3007.5126 3007.6444 3008.4739 3038.8157 3040.6095 3042.5943 3043.3302 3065.9176 3092.5862 3094.6165 3095.4107 3096.1640 3098.3615 3099.8099 3110.8195 3114.6497 3114.9870 3119.7648 3120.9374 3123.2479 3145.2210 3156.8588 3174.4919</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.5609 3.3058 3.0424 2.0586 2.1441 2.1060 2.2713 3.1230 2.3758 1.8059 1.0714 1.6749 1.9563 1.9277 2.0470 2.3791 2.7970 2.4717 2.8070 2.8307 3.0039 3.1176 3.1581 3.6041 6.3797 3.1747 1.7801 1.7774 1.3310 1.2689 1.7227 1.2128 2.4780 1.2743 1.8166 1.8438 2.0896 1.5741 1.3877 6.2023 1.3369 1.8074 1.8059 2.2375 2.1924 2.7001 3.2909 1.8985 1.7099 1.6132 2.1228 1.6726 1.9373 1.8067 1.0821 1.1126 2.7309 1.4136 1.1780 1.1406 1.1454 1.2588 1.2561 1.1638 1.2373 1.2925 1.2905 1.3070 6.8856 1.2131 1.2058 1.1874 2.1247 1.0702 1.0780 1.0637 1.0768 1.0747 1.0959 1.7031 1.0494 1.1434 1.0685 1.0678 1.0741 6.0045 6.1225 1.0397 1.0555 1.0381 1.0384 1.0605 1.0603 1.0600 1.0593 1.1029 1.1039 1.0997 1.0986 1.0984 1.1016 1.1007 1.0902 1.1011 1.0935 1.1035 1.1040 1.1038 1.0890 1.0950 1.1013</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0005 0.0018 0.0065 0.0078 0.0114 0.0168 0.0211 0.0456 0.0630 0.0536 0.0351 0.0671 0.0944 0.1047 0.1283 0.1610 0.2124 0.2044 0.2667 0.3194 0.3719 0.4802 0.5209 0.7248 1.4325 0.8330 0.5246 0.6087 0.4637 0.4468 0.6278 0.4611 0.9791 0.5462 0.7950 0.8170 1.0132 0.7985 0.7864 3.5841 0.8002 1.0832 1.1037 1.3886 1.3625 1.7217 2.1151 1.2881 1.1793 1.1606 1.5595 1.3092 1.5548 1.4817 0.8885 0.9288 2.3548 1.2363 1.1429 1.1156 1.1269 1.2532 1.3092 1.2248 1.3263 1.4298 1.4369 1.4614 7.7863 1.4250 1.4178 1.4066 2.6110 1.3448 1.3734 1.3612 1.3839 1.3826 1.4164 2.2088 1.3659 1.4918 1.3983 1.4034 1.4270 9.0162 9.3706 5.5392 5.6252 5.5327 5.5377 5.7702 5.7758 5.7817 5.7806 6.1079 6.2205 6.2049 6.2018 6.2038 6.2307 6.2316 6.2161 6.2935 6.2513 6.3280 6.3356 6.3440 6.3470 6.4293 6.5386</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0015 0.0799 0.1305 1.1174 0.3143 0.6205 0.1400 0.9529 1.9200 0.6739 0.0428 0.5641 0.6424 0.2232 0.2180 0.2079 0.2063 0.0892 0.0219 3.7712 0.5692 21.5308 1.6244 2.2066 0.0150 1.1015 49.1532 73.4185 10.7899 7.9906 26.6041 3.1483 6.6666 0.3600 3.4453 0.9455 11.1057 2.6447 0.0179 2.5391 0.3712 23.6742 16.7636 2.3707 21.7642 8.1667 7.1644 1.8077 2.8918 15.4162 2.5602 6.8336 8.9760 10.8381 0.6692 0.2888 1.3611 1.3492 9.0358 2.5063 3.1599 5.3241 0.5584 1.5066 2.0586 1.9120 0.8723 0.6058 0.1880 27.1265 29.6720 31.1624 8.6224 2.5685 8.0318 18.7486 25.1911 46.5482 37.3245 4.5419 9.8855 4.8100 13.8387 7.8510 1.3642 2.6704 1.9186 1.8833 24.3713 4.7252 2.7617 9.1595 12.1057 7.7868 2.3386 7.6526 2.1741 3.0796 3.8596 7.5019 3.9386 3.2947 10.2195 14.7704 17.0174 31.2993 34.1633 9.3111 1.5639 18.3656 10.7169</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.352778</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.369440</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.370384</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.307458</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-601.216393</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-601.199731</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-601.198787</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-601.261713</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">231.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.439</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">41.875</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">32.721</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">230.049</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.301</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">57.842</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">7.120</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</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">5.818</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.162</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.011</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.581</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.025</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.924</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.835</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.656</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.397</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.279</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.217</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.557</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.126</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.061</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.957</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.388</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.834</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.771</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.225</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.630</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.186</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.589</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.065</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.701040e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.845743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.999097</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.190652e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.280241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.460789</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">0.116375e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.065859</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.572328</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.315968e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.499643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.965980</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">7.2608 0.2219 0.3369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2720</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.8154 -75.4452 -85.0283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3651 -2.9413 1.3315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9475 -4.6822 -14.2653 0.3651 -2.9413 1.3315</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.4230 10.0212 6.4409 13.6681 -13.4361 21.5081 41.2827 -4.6098 -2.8608 -5.8410</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3715.2560 -886.2891 -570.3605 7.9931 -142.8553 28.4234 7.1465 18.6721 -4.3622 -773.7476 -816.5336 -250.0585 23.7409 -12.1678 -21.6803</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="141">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="57">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-601.5691708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.742E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.054E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3527779</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3694396</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8594097 -0.0849766 0.0455462</array>
                  <array dataType="xsd:double"
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                        id="a26"
                        x3="-2.261848"
                        y3="-3.593647"
                        z3="-0.412576"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.873781"
                        y3="-2.737801"
                        z3="0.28415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.449492"
                        y3="-2.768446"
                        z3="1.141952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.342386"
                        y3="1.387271"
                        z3="2.917536"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.712083"
                        y3="1.678432"
                        z3="2.293893"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.148688"
                        y3="2.256284"
                        z3="1.385736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.134198"
                        y3="1.973939"
                        z3="-2.038825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.424055"
                        y3="0.244341"
                        z3="-1.800573"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.591033"
                        y3="1.389723"
                        z3="-0.429082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.894879"
                        y3="2.100618"
                        z3="-0.860027"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.091976"
                        y3="-2.149722"
                        z3="0.065452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.211893"
                        y3="2.397257"
                        z3="0.031761"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.408079"
                        y3="-1.84365"
                        z3="0.956283"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.474084"
                        y3="0.42934"
                        z3="0.94609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,3,4,5,15,13,14,11,12,6,2,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.4/rA:39N4CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
