<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108571</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.1096"
                        y3="1.5490"
                        z3="-0.8736"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.4062"
                        y3="0.2054"
                        z3="-0.9195"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1080"
                        y3="-0.9333"
                        z3="0.5144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8537"
                        y3="-0.2627"
                        z3="0.1483"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7754"
                        y3="-0.6030"
                        z3="1.1715"/>
                  <atom elementType="C" id="a6" x3="2.0809" y3="1.2492" z3="0.0728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6066"
                        y3="-0.4010"
                        z3="0.6116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.1682"
                        y3="-0.5856"
                        z3="-0.4329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.3398"
                        y3="0.9265"
                        z3="-0.5009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2643"
                        y3="-1.4383"
                        z3="-0.0374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2089"
                        y3="0.8428"
                        z3="0.7564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4894"
                        y3="1.0522"
                        z3="0.2442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5446"
                        y3="-1.2289"
                        z3="-0.5498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1573"
                        y3="0.0163"
                        z3="-0.4087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6293"
                        y3="-2.7805"
                        z3="-0.1988"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1290"
                        y3="2.3919"
                        z3="0.4024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5653"
                        y3="-0.6252"
                        z3="-0.8477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8995"
                        y3="0.0006"
                        z3="2.0817"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8790"
                        y3="-1.6360"
                        z3="1.5264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1846"
                        y3="1.7654"
                        z3="-0.2807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3495"
                        y3="1.6789"
                        z3="1.0461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9714"
                        y3="-1.9438"
                        z3="0.5143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9160"
                        y3="-0.9817"
                        z3="-1.4240"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1069"
                        y3="-1.0516"
                        z3="-0.1166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6827"
                        y3="1.3387"
                        z3="0.4560"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.0864"
                        y3="1.1840"
                        z3="-1.2590"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6917"
                        y3="1.6465"
                        z3="1.2742"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0679"
                        y3="-2.0348"
                        z3="-1.0590"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2307"
                        y3="-3.4338"
                        z3="-0.8411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.3550"
                        y3="-2.7028"
                        z3="-0.6702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.5352"
                        y3="-3.2806"
                        z3="0.7705"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4819"
                        y3="3.0944"
                        z3="0.9386"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3461"
                        y3="2.8276"
                        z3="-0.5785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0608"
                        y3="2.3038"
                        z3="0.9706"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7081"
                        y3="-0.6200"
                        z3="-1.3359"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/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-32567.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=000108571.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">000108571</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 9 14 35 4 8 22 5 6 17 7 18 19 20 21 10 11 9 23 24 25 26 13 15 12 27 14 16 14 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4296 1.4282 1.3625 0.9725 1.4687 1.4637 1.0197 1.525 1.5307 1.0985 1.5047 1.0992 1.0972 1.0931 1.0973 1.3892 1.3895 1.5233 1.0967 1.0947 1.0969 1.0947 1.3948 1.4936 1.3949 1.087 1.3948 1.493 1.3949 1.0875 1.0959 1.0941 1.0948 1.0953 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 14 4 4 8 3 3 3 5 5 6 4 4 4 7 7 18 1 1 1 4 4 20 5 5 10 3 3 3 9 9 23 1 1 1 8 8 25 7 7 13 7 7 12 11 11 14 10 10 14 2 2 12 10 10 10 29 29 30 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 35 8 22 22 5 6 17 6 17 17 7 18 19 18 19 19 4 20 21 20 21 21 10 11 11 9 23 24 23 24 24 8 25 26 25 26 26 13 15 15 12 27 27 14 16 16 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.8332 109.103 110.4151 109.7584 109.4137 109.557 109.6648 107.4317 111.0053 110.4321 108.6747 111.7039 110.6854 111.1232 109.7609 109.4799 103.7983 110.2783 106.076 109.2037 111.1422 112.2938 107.6163 120.5595 118.6523 120.7882 110.2607 109.4217 109.4509 110.1252 109.8071 107.7316 110.3201 109.4589 107.7104 111.6723 109.9514 107.6097 119.6103 121.3474 119.0422 119.604 120.3472 120.0458 119.9969 119.2788 120.7242 120.0012 120.1621 119.8367 120.7528 119.2472 119.9994 111.4524 111.4211 110.5717 106.4694 107.084 109.669 111.9809 110.3073 110.3267 107.4842 107.4775 109.1559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 9 6 6 6 35 35 8 8 8 22 22 22 4 4 4 22 22 22 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 3 3 3 23 23 23 24 24 24 7 7 15 15 7 7 7 13 13 13 7 7 27 27 11 11 16 16 11 11 11 14 14 14 10 10 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">6 6 6 9 9 9 14 14 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 20 21 8 25 26 12 13 5 6 17 5 6 17 9 23 24 9 23 24 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 10 11 10 11 10 11 13 15 13 15 12 27 12 27 1 25 26 1 25 26 1 25 26 14 28 14 28 29 30 31 29 30 31 14 16 14 16 2 13 2 13 32 33 34 32 33 34 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-59.9673 179.5923 63.8775 59.6939 -63.57 179.7089 179.8915 0.1708 -178.2277 -56.1608 61.7827 61.0724 -176.8608 -58.9173 56.2112 -65.057 177.1036 177.1169 55.8487 -61.9907 -158.5085 78.8586 -35.9238 80.2301 -42.4028 -157.1852 -40.3709 -163.0038 82.2138 57.823 175.1712 -64.2148 179.021 -63.6308 56.9832 -59.344 58.0043 178.6182 89.9941 -89.9542 -146.8464 33.2053 -33.5249 146.5268 -179.95 0.1178 -0.0028 -179.935 179.9629 -0.6623 0.0147 179.3895 -57.5728 64.3932 -176.2277 63.2754 -174.7585 -55.3795 -178.2519 -56.2858 63.0932 -0.0205 -179.9665 179.9133 -0.0327 -172.7432 -53.9681 68.2695 7.3242 126.0993 -111.6632 -0.0034 -179.9264 -179.3801 0.697 -179.7384 -0.0198 0.1834 179.9021 -0.3138 119.3451 -119.9773 179.7638 -60.5773 60.1003 179.7547 0.0318 -0.2991 179.978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8267 LenP2D= 27242.</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= 3.56D-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 11 out of a maximum of 200</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="99">0.00092 0.00336 0.00673 0.00764 0.00858 0.00985 0.01114 0.01602 0.01609 0.01819 0.01873 0.02146 0.02156 0.02162 0.02175 0.02189 0.02200 0.02408 0.03362 0.04119 0.04290 0.04874 0.05089 0.05140 0.05555 0.05702 0.05921 0.06433 0.06767 0.07144 0.07209 0.07220 0.07350 0.08418 0.08774 0.09426 0.09516 0.10949 0.11619 0.11701 0.12416 0.13349 0.14717 0.15798 0.15993 0.16000 0.16001 0.16003 0.16012 0.16014 0.16106 0.16259 0.16712 0.18132 0.21596 0.22257 0.23339 0.23956 0.24799 0.25028 0.25070 0.25338 0.26405 0.28196 0.29195 0.30316 0.30532 0.32359 0.33082 0.33754 0.33813 0.33941 0.34000 0.34022 0.34060 0.34145 0.34181 0.34240 0.34244 0.34263 0.34283 0.34326 0.34474 0.34506 0.34939 0.35027 0.35241 0.36009 0.37916 0.40208 0.42474 0.43328 0.44219 0.46274 0.46809 0.48209 0.49830 0.50894 0.52949</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.49133303D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042122 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">2.78463 2.78390 2.66821 1.86937 2.80724 2.79989 1.94459 2.93418 2.91612 2.11482 2.87757 2.09076 2.09686 2.08065 2.10337 2.69603 2.68171 2.90665 2.11200 2.09060 2.10031 2.08378 2.67596 2.87376 2.66929 2.07431 2.68067 2.86069 2.66899 2.07721 2.08515 2.08998 2.09239 2.08507 2.08931 2.08937 1.92451 1.93005 1.96945 1.95396 1.96839 1.90663 1.87918 1.94898 1.95223 1.90738 1.86969 1.99235 1.88025 1.87867 1.92888 1.92098 1.85702 1.94484 1.83933 1.91476 1.94239 1.90091 1.92110 2.12382 2.08875 2.07060 1.89193 1.96933 1.90862 1.89036 1.91348 1.88968 1.93059 1.91511 1.84171 1.90997 1.94662 1.91893 2.07217 2.12758 2.08332 2.15399 2.06906 2.06013 2.03810 2.14077 2.10431 2.11576 2.07944 2.08799 2.03302 2.13448 2.11567 1.93935 1.95353 1.94668 1.87745 1.87619 1.86663 1.93860 1.93986 1.93984 1.89407 1.89430 1.85437 -1.02598 -3.13497 1.08057 1.02513 -1.08379 3.13281 3.13726 -0.01109 -3.13565 -1.01216 1.03563 0.90445 3.02794 -1.20746 1.02660 -1.06699 3.11200 -3.02101 1.16858 -0.93561 -3.01266 1.12138 -0.87483 1.19181 -0.95734 -2.95355 -0.87561 -3.02476 1.26221 0.99467 3.04219 -1.11998 3.08955 -1.14612 0.97489 -1.10394 0.94358 3.06459 1.44601 -1.69060 -2.71463 0.43195 -0.66853 2.47804 -3.12461 0.03416 0.01205 -3.11236 3.12349 -0.02239 -0.01327 3.12403 -1.00821 1.10376 -3.05227 1.13406 -3.03716 -0.91000 -3.09056 -0.97859 1.14857 -0.00244 -3.14008 3.12242 -0.01522 3.13902 -1.04478 1.04587 0.01471 2.11410 -2.07844 0.00412 3.14114 -3.13320 0.00382 3.14096 0.00605 0.00384 -3.13107 0.00095 2.11166 -2.11004 3.13780 -1.03467 1.02681 -3.14144 -0.00692 -0.00381 3.13071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00003 0.00004 0.00007 -0.00001 0.00011 0.00021 0.00003 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00001 -0.00008 -0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 -0.00021 -0.00018 -0.00025 -0.00008 0.00003 -0.00012 -0.00001 0.00012 0.00006 0.00006 -0.00013 0.00006 0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00009 -0.00008 0.00006 0.00006 0.00007 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00005 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00003 0.00001 0.00009 -0.00008 -0.00004 -0.00002 0.00004 0.00004 0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00002 0.00000 0.00007 0.00004 0.00005 0.00006 0.00019 0.00014 -0.00007 -0.00012 -0.00010 0.00061 0.00057 0.00059 0.00018 0.00017 0.00020 -0.00047 -0.00048 -0.00045 -0.00057 -0.00059 -0.00053 -0.00055 -0.00057 -0.00051 -0.00069 -0.00071 -0.00065 0.00009 0.00010 0.00009 0.00000 0.00002 0.00000 0.00018 0.00019 0.00018 -0.00023 -0.00033 -0.00031 -0.00041 -0.00032 -0.00043 0.00004 0.00024 0.00014 0.00034 0.00002 0.00003 -0.00009 -0.00007 -0.00020 -0.00023 -0.00020 -0.00028 -0.00031 -0.00028 -0.00013 -0.00017 -0.00014 -0.00007 -0.00005 -0.00027 -0.00025 -0.00027 -0.00026 -0.00019 -0.00006 -0.00005 0.00002 -0.00004 -0.00005 -0.00006 -0.00007 0.00005 0.00011 0.00007 0.00012 0.00003 0.00003 0.00007 0.00002 0.00001 0.00006 0.00000 -0.00005 -0.00002 -0.00008</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">0.00002 0.00003 0.00006 -0.00001 0.00020 0.00025 0.00006 -0.00004 -0.00009 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00001 -0.00009 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00004 -0.00024 -0.00026 -0.00035 -0.00007 0.00003 -0.00014 0.00002 0.00009 0.00007 0.00012 -0.00016 0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00007 -0.00007 -0.00001 -0.00002 0.00003 -0.00002 -0.00013 -0.00005 0.00003 0.00011 0.00007 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00004 0.00000 0.00005 -0.00005 -0.00005 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00000 0.00008 -0.00006 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00004 -0.00004 -0.00005 0.00004 0.00010 0.00006 0.00012 0.00019 0.00026 -0.00009 -0.00009 -0.00006 0.00081 0.00081 0.00084 0.00013 0.00019 0.00023 -0.00072 -0.00067 -0.00063 -0.00058 -0.00059 -0.00052 -0.00058 -0.00059 -0.00053 -0.00074 -0.00075 -0.00068 0.00013 0.00016 0.00012 0.00007 0.00010 0.00006 0.00024 0.00026 0.00022 -0.00013 -0.00009 -0.00023 -0.00018 -0.00024 -0.00019 0.00009 0.00018 0.00004 0.00014 -0.00005 0.00001 0.00000 0.00006 -0.00023 -0.00023 -0.00023 -0.00038 -0.00038 -0.00038 -0.00022 -0.00022 -0.00022 -0.00003 -0.00008 -0.00012 -0.00017 -0.00037 -0.00035 -0.00030 -0.00027 -0.00026 -0.00020 -0.00005 -0.00003 -0.00011 -0.00009 0.00013 0.00006 0.00012 0.00004 0.00003 0.00001 0.00007 0.00005 0.00003 0.00009 -0.00010 -0.00002 -0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">2.78465 2.78393 2.66826 1.86936 2.80744 2.80013 1.94465 2.93414 2.91603 2.11478 2.87759 2.09074 2.09687 2.08063 2.10334 2.69598 2.68173 2.90656 2.11195 2.09059 2.10029 2.08377 2.67598 2.87375 2.66930 2.07428 2.68063 2.86068 2.66898 2.07719 2.08516 2.08996 2.09238 2.08507 2.08930 2.08937 1.92445 1.93001 1.96921 1.95371 1.96804 1.90656 1.87921 1.94885 1.95224 1.90747 1.86977 1.99247 1.88009 1.87871 1.92892 1.92094 1.85701 1.94484 1.83935 1.91473 1.94239 1.90098 1.92103 2.12382 2.08873 2.07063 1.89192 1.96920 1.90858 1.89039 1.91359 1.88974 1.93058 1.91509 1.84170 1.91001 1.94665 1.91889 2.07216 2.12763 2.08327 2.15395 2.06907 2.06016 2.03813 2.14074 2.10431 2.11574 2.07942 2.08801 2.03306 2.13444 2.11567 1.93935 1.95361 1.94663 1.87741 1.87617 1.86667 1.93862 1.93988 1.93984 1.89403 1.89426 1.85440 -1.02602 -3.13502 1.08061 1.02523 -1.08373 3.13293 3.13745 -0.01083 -3.13574 -1.01225 1.03556 0.90526 3.02875 -1.20662 1.02674 -1.06680 3.11223 -3.02174 1.16792 -0.93624 -3.01324 1.12079 -0.87535 1.19123 -0.95793 -2.95408 -0.87635 -3.02551 1.26153 0.99481 3.04235 -1.11987 3.08962 -1.14603 0.97495 -1.10370 0.94384 3.06481 1.44588 -1.69068 -2.71486 0.43177 -0.66877 2.47785 -3.12452 0.03434 0.01209 -3.11223 3.12344 -0.02238 -0.01327 3.12409 -1.00843 1.10354 -3.05249 1.13368 -3.03754 -0.91038 -3.09078 -0.97881 1.14835 -0.00247 -3.14016 3.12230 -0.01540 3.13865 -1.04513 1.04557 0.01444 2.11384 -2.07864 0.00408 3.14111 -3.13331 0.00373 3.14109 0.00611 0.00396 -3.13103 0.00099 2.11168 -2.10997 3.13785 -1.03464 1.02690 -3.14154 -0.00694 -0.00386 3.13074</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">0.000032 0.000006 0.001650 0.000421</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">-3.276331e-08</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 9 14 35 4 8 22 5 6 17 7 18 19 20 21 10 11 9 23 24 25 26 13 15 12 27 14 16 14 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4736 1.4732 1.412 0.9892 1.4855 1.4816 1.029 1.5527 1.5431 1.1191 1.5227 1.1064 1.1096 1.101 1.1131 1.4267 1.4191 1.5381 1.1176 1.1063 1.1114 1.1027 1.4161 1.5207 1.4125 1.0977 1.4186 1.5138 1.4124 1.0992 1.1034 1.106 1.1072 1.1034 1.1056 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 14 4 4 8 3 3 3 5 5 6 4 4 4 7 7 18 1 1 1 4 4 20 5 5 10 3 3 3 9 9 23 1 1 1 8 8 25 7 7 13 7 7 12 11 11 14 10 10 14 2 2 12 10 10 10 29 29 30 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 35 8 22 22 5 6 17 6 17 17 7 18 19 18 19 19 4 20 21 20 21 21 10 11 11 9 23 24 23 24 24 8 25 26 25 26 26 13 15 15 12 27 27 14 16 16 14 28 28 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.2663 110.5839 112.8412 111.9538 112.7805 109.2418 107.6689 111.6685 111.8544 109.2849 107.1256 114.1532 107.7304 107.6398 110.517 110.0638 106.3993 111.4309 105.3859 109.7077 111.2908 108.9139 110.0709 121.686 119.6767 118.6367 108.3997 112.8346 109.3561 108.3098 109.6343 108.2705 110.6145 109.7275 105.5221 109.4332 111.533 109.9463 118.7264 121.9011 119.3652 123.4147 118.5483 118.0365 116.7745 122.657 120.568 121.2239 119.1429 119.6328 116.4835 122.2966 121.2187 111.1168 111.9293 111.5368 107.5697 107.4978 106.9501 111.0738 111.1456 111.1445 108.522 108.5356 106.2473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">9 9 9 6 6 6 35 35 8 8 8 22 22 22 4 4 4 22 22 22 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 3 3 3 23 23 23 24 24 24 7 7 15 15 7 7 7 13 13 13 7 7 27 27 11 11 16 16 11 11 11 14 14 14 10 10 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 9 9 9 14 14 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 20 21 8 25 26 12 13 5 6 17 5 6 17 9 23 24 9 23 24 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 10 11 10 11 10 11 13 15 13 15 12 27 12 27 1 25 26 1 25 26 1 25 26 14 28 14 28 29 30 31 29 30 31 14 16 14 16 2 13 2 13 32 33 34 32 33 34 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-58.7845 -179.6206 61.9121 58.7354 -62.0965 179.497 179.752 -0.6354 -179.6595 -57.9923 59.3371 51.821 173.4882 -69.1824 58.8199 -61.134 178.3047 -173.0913 66.9549 -53.6065 -172.6125 64.2505 -50.1242 68.2857 -54.8514 -169.226 -50.169 -173.3061 72.3193 56.9907 174.3047 -64.1702 177.0179 -65.668 55.8571 -63.251 54.0631 175.5882 82.8503 -96.8641 -155.5369 24.7488 -38.3041 141.9815 -179.0269 1.9574 0.6904 -178.3254 178.9629 -1.283 -0.7602 178.994 -57.7659 63.2408 -174.882 64.9767 -174.0166 -52.1394 -177.0759 -56.0691 65.808 -0.1396 -179.9135 178.9017 -0.8723 179.8524 -59.8614 59.9238 0.8428 121.1289 -119.0858 0.2363 179.9742 -179.5191 0.2189 179.964 0.3468 0.2202 -179.3969 0.0546 120.9893 -120.8966 179.7828 -59.2825 58.8317 -179.9911 -0.3965 -0.2182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.1096"
                                 y3="1.5490"
                                 z3="-0.8736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.4062"
                                 y3="0.2054"
                                 z3="-0.9195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.1080"
                                 y3="-0.9333"
                                 z3="0.5144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8537"
                                 y3="-0.2627"
                                 z3="0.1483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7754"
                                 y3="-0.6030"
                                 z3="1.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.0809" y3="1.2492" z3="0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6066"
                                 y3="-0.4010"
                                 z3="0.6116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.1682"
                                 y3="-0.5856"
                                 z3="-0.4329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.3398"
                                 y3="0.9265"
                                 z3="-0.5009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2643"
                                 y3="-1.4383"
                                 z3="-0.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2089"
                                 y3="0.8428"
                                 z3="0.7564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4894"
                                 y3="1.0522"
                                 z3="0.2442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5446"
                                 y3="-1.2289"
                                 z3="-0.5498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1573"
                                 y3="0.0163"
                                 z3="-0.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.6293"
                                 y3="-2.7805"
                                 z3="-0.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1290"
                                 y3="2.3919"
                                 z3="0.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5653"
                                 y3="-0.6252"
                                 z3="-0.8477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.8995"
                                 y3="0.0006"
                                 z3="2.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8790"
                                 y3="-1.6360"
                                 z3="1.5264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1846"
                                 y3="1.7654"
                                 z3="-0.2807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3495"
                                 y3="1.6789"
                                 z3="1.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9714"
                                 y3="-1.9438"
                                 z3="0.5143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.9160"
                                 y3="-0.9817"
                                 z3="-1.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1069"
                                 y3="-1.0516"
                                 z3="-0.1166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6827"
                                 y3="1.3387"
                                 z3="0.4560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0864"
                                 y3="1.1840"
                                 z3="-1.2590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.6917"
                                 y3="1.6465"
                                 z3="1.2742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0679"
                                 y3="-2.0348"
                                 z3="-1.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.2307"
                                 y3="-3.4338"
                                 z3="-0.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.3550"
                                 y3="-2.7028"
                                 z3="-0.6702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.5352"
                                 y3="-3.2806"
                                 z3="0.7705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4819"
                                 y3="3.0944"
                                 z3="0.9386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3461"
                                 y3="2.8276"
                                 z3="-0.5785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0608"
                                 y3="2.3038"
                                 z3="0.9706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7081"
                                 y3="-0.6200"
                                 z3="-1.3359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.635091 0.000000 2.844004 7.734075 0.000000 2.429778 6.367548 1.468674 0.000000 3.776510 5.645775 2.445793 1.524950 0.000000 1.429607 6.645047 2.452193 1.530739 2.518356 0.000000 4.451793 4.141129 3.753804 2.507359 1.504731 3.199394 0.000000 2.423091 8.624546 1.463659 2.408105 3.753065 2.824720 4.891193 0.000000 1.428217 8.785655 2.450923 2.831316 4.223889 2.352849 5.240876 1.523324 0.000000 5.362294 3.653955 4.435822 3.337431 2.513870 4.292454 1.389159 5.513218 6.100250 0.000000 4.669589 3.665740 4.674262 3.312316 2.489998 3.384561 1.389522 5.689285 5.689981 2.415907 0.000000 5.731063 2.396954 5.945259 4.538797 3.776042 4.577754 2.406597 6.889448 6.870877 2.789760 1.394947 0.000000 6.308055 2.378960 5.759495 4.556965 3.791705 5.284303 2.406265 6.744567 7.214091 1.394837 2.789658 2.415968 0.000000 6.468333 1.362507 6.403736 5.049575 4.283304 5.402835 2.778709 7.350226 7.552713 2.416024 2.415952 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13229 0.85945 0.94177 0.88440 0.97925 1.28358 1.18655 0.14148 0.44589 0.37142 1.13222 0.85951 0.94522 0.87956 1.09041 1.16269 1.23599 0.31391 0.35133 0.44203 1.15937 0.83091 0.83595 0.78309 0.92904 0.95879 1.16134 0.09610 0.14883 0.38727 1.17432 0.81405 0.73654 0.52776 0.82169 0.87609 0.91477 0.01506 0.10492 0.11633 1.17419 0.81406 0.71867 0.71812 0.87653 0.93603 0.89569 0.11512 0.23196 0.15516 1.17434 0.81407 0.74608 0.59328 0.85046 0.90502 0.86604 0.12560 0.11449 0.16340 1.17428 0.81384 0.75038 0.37144 0.89136 0.91670 0.82440 -0.06644 -0.14411 0.07324 1.17426 0.81421 0.73549 0.59412 0.88002 0.89912 0.88542 0.14474 0.13180 0.17080 1.17433 0.81416 0.74769 0.57104 0.79015 0.87045 0.96094 0.09367 0.08041 0.19145 1.17432 0.81383 0.75494 0.36632 0.90031 0.90033 0.81656 -0.08713 -0.09939 0.10283 1.17433 0.81388 0.75130 0.53815 0.90282 0.92491 0.81591 0.19983 0.24669 0.26391 1.17428 0.81393 0.75242 0.35712 0.90790 0.89516 0.82536 -0.08683 -0.10668 0.11558 1.17426 0.81398 0.74263 0.54004 0.91590 0.90290 0.84866 0.24780 0.19351 0.28638 1.17433 0.81385 0.77238 0.29954 0.78127 0.96110 0.83813 0.04336 0.01754 0.12618 1.17414 0.81423 0.72421 0.72197 0.93076 0.89517 0.92929 0.25250 0.17846 0.24754 1.17414 0.81429 0.72514 0.71270 0.93547 0.88512 0.93457 0.21465 0.17225 0.23613 0.52239 0.23548 0.51615 0.25081 0.51867 0.26715 0.52149 0.22566 0.51829 0.29236 0.51410 0.23730 0.51997 0.28495 0.51891 0.26274 0.51853 0.28533 0.51988 0.26725 0.52196 0.21605 0.52078 0.25728 0.51638 0.25006 0.51593 0.24974 0.51332 0.24839 0.51594 0.26636 0.51164 0.25146 0.51179 0.25262 0.49353 0.15114</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0298 -3.1499 -0.1946</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1560</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3063 -91.2118 -99.4483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6354 3.3441 7.5528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6825 2.7770 -5.4595 1.6354 3.3441 7.5528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.0742 -11.7837 -3.8693 -17.2819 -44.9520 -29.7534 -20.3689 -2.2920 5.7968 -3.6621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4248.9539 -1207.6392 -365.5655 184.0819 30.1660 -8.6292 -4.7525 9.8938 -9.0388 -936.8373 -819.7613 -258.3200 86.5320 32.1295 21.1743</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.145689"
                                 y3="1.356044"
                                 z3="-1.184046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.503929"
                                 y3="0.374032"
                                 z3="-0.87427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.228275"
                                 y3="-0.785801"
                                 z3="0.710286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.924862"
                                 y3="-0.378794"
                                 z3="0.125263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.796845"
                                 y3="-0.634615"
                                 z3="1.161126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.02774"
                                 y3="1.113147"
                                 z3="-0.255295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.609219"
                                 y3="-0.42307"
                                 z3="0.616168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.366399"
                                 y3="-0.567028"
                                 z3="-0.212784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.416905"
                                 y3="0.926811"
                                 z3="-0.57575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.287955"
                                 y3="-1.438733"
                                 z3="-0.120823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.269061"
                                 y3="0.813985"
                                 z3="0.835607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.563063"
                                 y3="1.102566"
                                 z3="0.34825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.586324"
                                 y3="-1.167339"
                                 z3="-0.616602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.210504"
                                 y3="0.079324"
                                 z3="-0.390725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.665995"
                                 y3="-2.804402"
                                 z3="-0.367254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.251278"
                                 y3="2.428472"
                                 z3="0.593116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.699128"
                                 y3="-0.943683"
                                 z3="-0.814077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.979963"
                                 y3="0.026796"
                                 z3="2.028927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.909345"
                                 y3="-1.674781"
                                 z3="1.530766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.126157"
                                 y3="1.452891"
                                 z3="-0.788202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.172482"
                                 y3="1.712682"
                                 z3="0.671257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.198873"
                                 y3="-1.743065"
                                 z3="1.086703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.276867"
                                 y3="-1.155372"
                                 z3="-1.158784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.307563"
                                 y3="-0.859493"
                                 z3="0.289784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.614582"
                                 y3="1.523576"
                                 z3="0.340812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.191105"
                                 y3="1.133296"
                                 z3="-1.333315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.752191"
                                 y3="1.588303"
                                 z3="1.417131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.116102"
                                 y3="-1.945497"
                                 z3="-1.184114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.34336"
                                 y3="-3.450053"
                                 z3="-0.951923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.287006"
                                 y3="-2.729942"
                                 z3="-0.923507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.445015"
                                 y3="-3.327867"
                                 z3="0.583086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.610972"
                                 y3="3.104458"
                                 z3="1.185132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.503603"
                                 y3="2.928872"
                                 z3="-0.359941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.20682"
                                 y3="2.288433"
                                 z3="1.131432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.870495"
                                 y3="-0.394554"
                                 z3="-1.377734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.718612 0.000000 2.860562 7.977657 0.000000 2.492864 6.549440 1.485528 0.000000 3.870352 5.767011 2.477492 1.552700 0.000000 1.473563 6.602433 2.445329 1.543144 2.564375 0.000000 4.528284 4.245650 3.855748 2.581572 1.522744 3.173793 0.000000 2.476224 8.944600 1.481636 2.472005 3.825429 2.879951 5.046252 0.000000 1.473178 8.942928 2.449443 2.899362 4.308088 2.417751 5.338986 1.538132 0.000000 5.347749 3.767797 4.638253 3.392082 2.576119 4.186168 1.426677 5.721891 6.192590 0.000000 4.884961 3.685324 4.775045 3.482593 2.544086 3.485464 1.419102 5.896162 5.859596 2.447418 0.000000 5.916252 2.406716 6.102180 4.731345 3.868792 4.630319 2.493361 7.149808 7.043054 2.881689 1.412529 0.000000 6.288516 2.473748 5.976267 4.639286 3.858750 5.159530 2.445936 6.990265 7.309744 1.416056 2.787426 2.466567 0.000000 6.531505 1.411955 6.589275 5.181515 4.356237 5.341005 2.834240 7.606503 7.676577 2.464455 2.410979 1.418551 1.412371 0.000000 5.701350 5.008917 4.516766 3.583111 3.030482 4.755621 2.577030 5.509509 6.308826 1.520729 3.860478 4.401729 2.535708 3.845901 0.000000 6.725295 2.818347 7.233940 5.906949 5.108076 5.506170 3.887454 8.225053 7.900776 4.395409 2.567986 1.513811 3.851680 2.547175 5.915148 0.000000 2.741926 6.341759 2.164925 1.119114 2.193414 2.156565 2.764978 2.760028 3.307848 3.106178 3.823742 4.868718 4.295826 5.032917 3.042324 6.152897 0.000000 4.096397 6.214676 2.730208 2.163625 1.106380 2.737821 2.173424 4.104369 4.405330 3.451471 2.664918 4.066324 4.598173 4.839162 4.057899 5.072771 3.088965 0.000000 4.642988 6.267804 2.615513 2.164785 1.109610 3.494761 2.170094 4.027195 4.848573 2.758911 3.379742 4.601045 4.133811 4.872594 2.712972 5.918332 2.580029 1.774406 0.000000 2.060239 5.733167 3.417033 2.197139 2.875066 1.101031 2.915993 3.861392 3.339299 3.825548 2.963448 3.876157 4.547259 4.566322 4.638270 4.692732 2.464251 3.160907 3.899609 0.000000 2.125200 6.982485 2.712682 2.175706 2.764444 1.113055 3.507468 3.285100 2.685154 4.746939 3.560742 4.785599 5.709583 5.724701 5.435026 5.471346 3.080026 2.471352 3.716070 1.814472 0.000000 3.842344 8.225611 1.029033 2.099692 2.646495 3.366074 4.057752 2.105908 3.372772 4.656432 5.154026 6.468603 6.058153 6.825248 4.263523 7.697389 2.549748 2.990611 2.333193 4.245652 3.628810 0.000000 2.754525 8.917534 2.174753 2.789942 4.214703 3.319796 5.249815 1.117623 2.166801 5.667883 6.213959 7.358946 6.884584 7.627261 5.270456 8.519745 2.609286 4.735884 4.340929 4.106987 4.000403 2.559232 0.000000 3.428480 9.957007 2.122661 3.420644 4.599607 3.865961 5.941827 1.106300 2.175616 6.633624 6.808115 8.111711 7.951714 8.596624 6.316467 9.173684 3.774441 4.747447 4.642095 4.898299 4.073125 2.421230 1.802284 0.000000 2.123889 9.270659 2.718746 3.301525 4.461594 2.686177 5.581519 2.176853 1.111436 6.620296 5.946898 7.189985 7.746658 7.990806 6.864200 7.921758 3.990114 4.277913 5.037286 3.667258 2.471600 3.637517 3.088625 2.482307 0.000000 2.062916 9.735547 3.422271 3.883581 5.353247 3.342067 6.313993 2.197005 1.102690 7.075569 6.822017 7.934464 8.142174 8.519763 7.123507 8.755709 4.096016 5.501157 5.867002 4.113769 3.669616 4.254283 2.470686 2.572785 1.813118 0.000000 4.691858 4.560758 4.688295 3.564408 2.721473 3.278841 2.169702 5.788094 5.579309 3.437338 1.097676 2.158172 3.885059 3.404213 4.742080 2.762304 4.171116 2.411007 3.663514 2.900003 3.020845 5.178619 6.281283 6.631986 5.474020 6.564659 0.000000 7.078855 2.720714 6.721961 5.438781 4.746547 6.056163 3.441403 7.670168 8.084952 2.174746 3.886589 3.456108 1.099210 2.176759 2.721765 4.723179 4.932240 5.566985 4.862929 5.450004 6.692816 6.713902 7.435114 8.620319 8.609491 8.860638 4.984204 0.000000 6.580578 4.961739 5.546262 4.612401 4.119726 5.715977 3.487190 6.438906 7.244246 2.176972 4.624155 4.889219 2.620721 4.032080 1.103416 6.370584 3.944316 5.135346 3.793417 5.492192 6.453657 5.263239 6.074151 7.244834 7.867987 7.990731 5.598833 2.336710 0.000000 4.993519 5.708778 3.885875 3.051293 2.999338 4.271533 2.914700 4.671699 5.527101 2.189070 4.251500 4.942508 3.285110 4.517567 1.105971 6.436524 2.279646 4.098374 2.743014 4.268323 5.082834 3.673396 4.295768 5.493328 6.198293 6.256415 5.020534 3.502058 1.782543 0.000000 6.160757 5.683549 4.468930 3.810899 3.021581 5.151699 2.909623 5.604047 6.563798 2.185146 4.230575 4.916301 3.269914 4.495018 1.107246 6.403956 3.497678 3.921070 2.337752 5.215809 5.680335 4.005389 5.481789 6.266662 7.013895 7.439113 4.995870 3.488359 1.782752 1.778536 0.000000 6.465996 3.908919 7.032525 5.816370 5.059097 5.249552 4.095631 8.007352 7.565309 4.908816 2.677529 2.170308 4.636282 3.463264 6.411511 1.103373 6.241895 4.804041 5.945858 4.537384 5.008247 7.567197 8.431039 8.900436 7.444508 8.432109 2.409900 5.600940 7.009669 6.847253 6.813856 0.000000 6.882298 2.791486 7.762884 6.375289 5.788432 5.822677 4.534949 8.612776 8.172470 4.903290 3.300797 2.172912 4.205499 2.864747 6.397071 1.105616 6.501641 5.850735 6.651504 4.878176 5.895798 8.297166 8.823543 9.613038 8.268666 8.931377 3.539122 4.958719 6.760753 6.834362 7.027877 1.793007 0.000000 7.764675 2.788556 8.056607 6.761952 5.794977 6.494155 4.534366 9.135680 8.895904 4.896905 3.300293 2.172922 4.198094 2.861777 6.381259 1.105647 7.007981 5.729155 6.483955 5.729203 6.421740 8.432038 9.438105 10.056903 8.889725 9.784186 3.536421 4.947482 6.743143 7.042822 6.781938 1.793185 1.768861 0.000000 8.207394 0.989228 8.372752 6.959607 6.214675 7.149733 4.704777 9.311663 9.415146 3.937605 4.396564 3.247251 2.528627 1.988547 4.950380 3.804680 6.616585 6.783122 6.595825 6.302415 7.631667 8.544392 9.181559 10.324227 9.828495 10.177037 5.357558 2.349640 4.685944 5.679805 5.659860 4.890482 3.734897 3.732934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0162832 0.2584862 0.2269696</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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8224 LenP2D= 26977.</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= 4.09D-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="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= 35 MxSgA2= 35.</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">-710.693634954175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.794852643808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101217689633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.994820701974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199968058166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.001093036665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006272334691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009136402771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008043366106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009833467804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000697065034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009855197628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021729824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009860161574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004963946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916455794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056294220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916543939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916764032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916890786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916897184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916897417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916897521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.009916897543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-711.009916898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.086795097971e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.902601183019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.360464334145e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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">-1.17416025e-02 -1.23925192e+00 -7.65421036e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627145 0.019872981 -0.024721499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027728858 0.023281368 -0.004547325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007461609 0.005592281 0.012839652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636718 -0.001990464 0.011766582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007001621 -0.002740620 0.007007336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010591177 -0.001991716 -0.000736739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023327150 0.003306567 0.016396234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009196571 -0.003654568 0.004793233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014103077 -0.007364850 -0.002567781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006868146 -0.014490659 -0.010369355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008579440 -0.002934637 -0.003605062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002930766 0.024644363 0.006156131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001914333 -0.002208456 -0.000079098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018593519 -0.013377838 0.003713774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756802 -0.008071042 -0.003758290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004179301 0.005763177 0.000172772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010096644 0.002234841 -0.012369230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811016 0.005359847 0.001957346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004545197 -0.006897562 -0.001469803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005352287 0.000697583 -0.003283116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989487 -0.002270862 0.012518800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001986282 -0.009383024 0.005732489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212487 0.000761801 -0.015914644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007118781 -0.002559875 0.002208148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357611 -0.000667299 0.011016997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001975387 0.002456376 -0.005676747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277565 0.004361732 0.002904373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003148040 -0.006531592 -0.003725528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655109 -0.003005641 -0.002636835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008166600 -0.001594368 -0.000094023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004794702 -0.005163634 0.005587751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004221515 0.002179630 0.002641024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006052572 0.003978614 -0.004664223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008351517 0.002334880 0.000204848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008797618 -0.009927335 -0.007398194</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027728858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008640176</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029688010968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697197232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009186264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697114503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697246767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697247703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697248109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029697248126</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">-711.029697248104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-711.029697248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.074589936224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.859774203029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339899050039e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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"/>
                  </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>
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                     <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 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.074589936224D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2611.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 02:23:41 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.226079 -0.412862 -0.290690 -0.101530 -0.635538 -0.352768 0.394916 -0.429984 -0.294286 0.357082 -0.631735 0.351748 -0.666070 0.172318 -0.868273 -0.804457 0.242131 0.233037 0.214184 0.252849 0.189353 0.248597 0.195078 0.218349 0.196139 0.212865 0.261992 0.221934 0.233559 0.234321 0.238299 0.217700 0.236901 0.235591 0.355331</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13242 0.85934 0.94898 0.90519 0.94252 1.31413 1.14449 0.15191 0.48056 0.37423 1.13231 0.85944 0.94789 0.89992 1.06262 1.16726 1.22319 0.32136 0.38153 0.44045 1.15936 0.83101 0.83037 0.78166 0.90376 1.04513 1.09262 0.09208 0.25859 0.33291 1.17439 0.81409 0.73491 0.53783 0.80288 0.88517 0.89147 0.01605 0.12945 0.08309 1.17425 0.81410 0.71791 0.72795 0.86337 0.92924 0.88768 0.11797 0.23292 0.16711 1.17441 0.81410 0.74504 0.60723 0.81986 0.89613 0.87019 0.11270 0.10427 0.17262 1.17435 0.81393 0.74789 0.41701 0.87828 0.89413 0.82037 -0.07501 -0.12946 0.05587 1.17433 0.81426 0.73442 0.60448 0.85577 0.89306 0.88478 0.13064 0.12859 0.17931 1.17442 0.81416 0.74734 0.58808 0.77139 0.88469 0.92769 0.09776 0.09455 0.17616 1.17440 0.81388 0.75309 0.42330 0.88551 0.88127 0.80867 -0.08152 -0.09726 0.09364 1.17439 0.81392 0.75008 0.56386 0.89396 0.90485 0.81648 0.19285 0.23257 0.27209 1.17435 0.81397 0.75261 0.38869 0.89584 0.88099 0.81829 -0.07529 -0.09393 0.09900 1.17431 0.81404 0.74199 0.54544 0.90293 0.89215 0.84666 0.21307 0.19762 0.27557 1.17445 0.81388 0.77011 0.36499 0.75776 0.93988 0.83357 0.03744 0.02981 0.13162 1.17419 0.81428 0.72220 0.73728 0.92705 0.88155 0.92218 0.25459 0.17740 0.23639 1.17419 0.81432 0.72370 0.72365 0.92733 0.87628 0.92906 0.21363 0.17359 0.23583 0.51447 0.26756 0.51195 0.24890 0.51339 0.29531 0.51652 0.24216 0.51173 0.30792 0.50657 0.23870 0.51115 0.29508 0.51351 0.27736 0.51215 0.29352 0.51610 0.27580 0.51724 0.23984 0.51473 0.26708 0.51265 0.25669 0.51006 0.25528 0.50859 0.26216 0.51181 0.27432 0.50680 0.25431 0.50686 0.25528 0.48546 0.16168</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.253761 -0.435961 -0.327484 -0.069346 -0.632495 -0.316549 0.402628 -0.399631 -0.276238 0.345029 -0.615047 0.345475 -0.603780 0.146511 -0.847098 -0.791566 0.217975 0.239157 0.191293 0.241315 0.180346 0.254721 0.193776 0.209130 0.194328 0.208100 0.242911 0.218185 0.230664 0.234660 0.229258 0.213874 0.238892 0.237867 0.352859</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31633258e-02 -1.25339234e+00 1.33275906e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0589 -3.1858 0.3388</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2043</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.5834 -91.3099 -100.1483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0836 7.2694 6.2185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7638 2.0373 -6.8011 -0.0836 7.2694 6.2185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.6125 -7.6127 0.7795 -12.3436 -45.1183 -25.0012 -23.8433 -5.3993 9.2953 -9.5107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4375.9943 -1183.5357 -424.3839 197.5541 118.7162 39.5556 -12.0671 42.5676 -13.0991 -974.9153 -861.8113 -260.8232 65.3153 43.0748 19.3924</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">-711.0296972</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.155E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.318E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.541759,1.5146871,-5.0564461,-0.062134,5.4046071,4.6232978</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0231633 -1.2533923 0.1332759</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.14568915"
                        y3="1.35604354"
                        z3="-1.18404619">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000302 -0.000002577 -0.000010913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008231 -0.000008916 -0.000015234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005652 0.000004688 0.000058904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000033167 0.000036745 -0.000018287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008185 0.000009032 -0.000011590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004056 -0.000022057 0.000008219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027150 -0.000017123 -0.000005769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039463 0.000020187 -0.000035232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001257 -0.000018851 0.000008379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026345 0.000009383 0.000017543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008060 0.000020361 0.000012124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008249 -0.000024320 -0.000016298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012680 -0.000006007 -0.000003667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011893 0.000012899 0.000015964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005975 0.000002118 0.000005570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003203 -0.000003888 -0.000012303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013254 -0.000006934 0.000011445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009064 0.000003901 -0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005231 0.000001079 0.000004310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002244 -0.000000288 0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003930 0.000006234 -0.000014874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002502 -0.000007895 -0.000008322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006825 0.000000993 0.000013752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003665 -0.000000880 0.000003310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001679 0.000003866 -0.000010701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000814 0.000001242 0.000001369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002083 -0.000000738 -0.000011082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005107 -0.000003133 0.000005610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003076 -0.000005002 0.000010479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005902 -0.000006719 0.000008183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003203 0.000003513 0.000008989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004510 0.000003680 -0.000010637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002554 -0.000001716 -0.000006840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001908 0.000001715 -0.000004611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002159 -0.000004591 0.000005051</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.50392902"
                        y3="0.37403227"
                        z3="-0.87427039"/>
                  <atom elementType="N"
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                        x3="3.22827512"
                        y3="-0.78580117"
                        z3="0.71028587"/>
                  <atom elementType="C"
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                        x3="1.924862"
                        y3="-0.37879371"
                        z3="0.12526314"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79684517"
                        y3="-0.63461513"
                        z3="1.16112568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02774003"
                        y3="1.11314664"
                        z3="-0.25529455"/>
                  <atom elementType="C"
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                        x3="-0.60921926"
                        y3="-0.42307019"
                        z3="0.61616754"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.36639898"
                        y3="-0.56702793"
                        z3="-0.21278419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.41690469"
                        y3="0.9268111"
                        z3="-0.57574983"/>
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                        x3="-1.28795466"
                        y3="-1.43873261"
                        z3="-0.12082291"/>
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                        id="a11"
                        x3="-1.26906077"
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                        z3="0.83560743"/>
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                        x3="-2.56306296"
                        y3="1.1025662"
                        z3="0.34825048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.58632425"
                        y3="-1.16733944"
                        z3="-0.6166025"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21050395"
                        y3="0.07932434"
                        z3="-0.39072484"/>
                  <atom elementType="C"
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                        x3="-0.66599457"
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                        z3="-0.36725397"/>
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                        x3="-3.25127801"
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                        z3="0.59311571"/>
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                        id="a35"
                        x3="-4.87049507"
                        y3="-0.39455407"
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
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                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108571</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19NO2)]</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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.14569"
                        y3="1.35604"
                        z3="-1.18405"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.50393"
                        y3="0.37403"
                        z3="-0.87427"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.22828"
                        y3="-0.7858"
                        z3="0.71029"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.92486"
                        y3="-0.37879"
                        z3="0.12526"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79685"
                        y3="-0.63462"
                        z3="1.16113"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02774"
                        y3="1.11315"
                        z3="-0.2553"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60922"
                        y3="-0.42307"
                        z3="0.61617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3664"
                        y3="-0.56703"
                        z3="-0.21278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.4169"
                        y3="0.92681"
                        z3="-0.57575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.28796"
                        y3="-1.43873"
                        z3="-0.12082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26906"
                        y3="0.81399"
                        z3="0.83561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56306"
                        y3="1.10257"
                        z3="0.34825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.58632"
                        y3="-1.16734"
                        z3="-0.6166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2105"
                        y3="0.07932"
                        z3="-0.39073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6660"
                        y3="-2.8044"
                        z3="-0.36725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.25128"
                        y3="2.42847"
                        z3="0.59312"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.69913"
                        y3="-0.94368"
                        z3="-0.81408"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.97996"
                        y3="0.0268"
                        z3="2.02893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.90935"
                        y3="-1.67478"
                        z3="1.53077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.12616"
                        y3="1.45289"
                        z3="-0.7882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17248"
                        y3="1.71268"
                        z3="0.67126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19887"
                        y3="-1.74307"
                        z3="1.0867"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.27687"
                        y3="-1.15537"
                        z3="-1.15878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.30756"
                        y3="-0.85949"
                        z3="0.28978"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.61458"
                        y3="1.52358"
                        z3="0.34081"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.19111"
                        y3="1.1333"
                        z3="-1.33332"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.75219"
                        y3="1.5883"
                        z3="1.41713"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1161"
                        y3="-1.9455"
                        z3="-1.18411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.34336"
                        y3="-3.45005"
                        z3="-0.95192"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.28701"
                        y3="-2.72994"
                        z3="-0.92351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.44502"
                        y3="-3.32787"
                        z3="0.58309"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.61097"
                        y3="3.10446"
                        z3="1.18513"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5036"
                        y3="2.92887"
                        z3="-0.35994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20682"
                        y3="2.28843"
                        z3="1.13143"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8705"
                        y3="-0.39455"
                        z3="-1.37773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/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-812.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=000108571-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">000108571</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000089 0.000029 0.034235 0.011163</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.775832e-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">1101.3864700371</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.145689"
                                 y3="1.356044"
                                 z3="-1.184046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.503929"
                                 y3="0.374032"
                                 z3="-0.87427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.228275"
                                 y3="-0.785801"
                                 z3="0.710286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.924862"
                                 y3="-0.378794"
                                 z3="0.125263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.796845"
                                 y3="-0.634615"
                                 z3="1.161126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.02774"
                                 y3="1.113147"
                                 z3="-0.255295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.609219"
                                 y3="-0.42307"
                                 z3="0.616168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.366399"
                                 y3="-0.567028"
                                 z3="-0.212784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.416905"
                                 y3="0.926811"
                                 z3="-0.57575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.287955"
                                 y3="-1.438733"
                                 z3="-0.120823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.269061"
                                 y3="0.813985"
                                 z3="0.835607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.563063"
                                 y3="1.102566"
                                 z3="0.34825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.586324"
                                 y3="-1.167339"
                                 z3="-0.616602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.210504"
                                 y3="0.079324"
                                 z3="-0.390725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.665995"
                                 y3="-2.804402"
                                 z3="-0.367254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.251278"
                                 y3="2.428472"
                                 z3="0.593116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.699128"
                                 y3="-0.943683"
                                 z3="-0.814077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.979963"
                                 y3="0.026796"
                                 z3="2.028927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.909345"
                                 y3="-1.674781"
                                 z3="1.530766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.126157"
                                 y3="1.452891"
                                 z3="-0.788202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.172482"
                                 y3="1.712682"
                                 z3="0.671257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.198873"
                                 y3="-1.743065"
                                 z3="1.086703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.276867"
                                 y3="-1.155372"
                                 z3="-1.158784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.307563"
                                 y3="-0.859493"
                                 z3="0.289784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.614582"
                                 y3="1.523576"
                                 z3="0.340812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.191105"
                                 y3="1.133296"
                                 z3="-1.333315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.752191"
                                 y3="1.588303"
                                 z3="1.417131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.116102"
                                 y3="-1.945497"
                                 z3="-1.184114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.34336"
                                 y3="-3.450053"
                                 z3="-0.951923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.287006"
                                 y3="-2.729942"
                                 z3="-0.923507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.445015"
                                 y3="-3.327867"
                                 z3="0.583086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.610972"
                                 y3="3.104458"
                                 z3="1.185132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.503603"
                                 y3="2.928872"
                                 z3="-0.359941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.20682"
                                 y3="2.288433"
                                 z3="1.131432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.870495"
                                 y3="-0.394554"
                                 z3="-1.377734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.718612 0.000000 2.860562 7.977657 0.000000 2.492864 6.549440 1.485528 0.000000 3.870352 5.767011 2.477492 1.552701 0.000000 1.473563 6.602433 2.445329 1.543145 2.564376 0.000000 4.528283 4.245650 3.855748 2.581572 1.522743 3.173793 0.000000 2.476225 8.944600 1.481636 2.472005 3.825430 2.879952 5.046252 0.000000 1.473179 8.942928 2.449443 2.899362 4.308088 2.417751 5.338986 1.538132 0.000000 5.347749 3.767796 4.638254 3.392082 2.576119 4.186169 1.426678 5.721892 6.192591 0.000000 4.884961 3.685323 4.775045 3.482593 2.544086 3.485464 1.419102 5.896162 5.859596 2.447418 0.000000 5.916251 2.406715 6.102180 4.731345 3.868791 4.630319 2.493362 7.149807 7.043055 2.881689 1.412529 0.000000 6.288516 2.473747 5.976267 4.639285 3.858749 5.159530 2.445936 6.990265 7.309743 1.416056 2.787425 2.466566 0.000000 6.531505 1.411955 6.589275 5.181515 4.356236 5.341005 2.834240 7.606503 7.676577 2.464455 2.410979 1.418551 1.412370 0.000000 5.701350 5.008917 4.516767 3.583111 3.030482 4.755621 2.577030 5.509509 6.308827 1.520728 3.860478 4.401728 2.535708 3.845901 0.000000 6.725295 2.818347 7.233940 5.906950 5.108076 5.506170 3.887454 8.225053 7.900776 4.395409 2.567986 1.513812 3.851680 2.547175 5.915147 0.000000 2.741926 6.341759 2.164925 1.119114 2.193414 2.156565 2.764978 2.760028 3.307848 3.106178 3.823742 4.868718 4.295826 5.032917 3.042324 6.152897 0.000000 4.096397 6.214676 2.730208 2.163625 1.106379 2.737821 2.173423 4.104369 4.405331 3.451471 2.664918 4.066324 4.598172 4.839162 4.057899 5.072771 3.088964 0.000000 4.642988 6.267804 2.615513 2.164785 1.109610 3.494762 2.170094 4.027196 4.848574 2.758911 3.379742 4.601045 4.133810 4.872594 2.712972 5.918332 2.580029 1.774406 0.000000 2.060238 5.733168 3.417032 2.197139 2.875066 1.101030 2.915993 3.861392 3.339299 3.825548 2.963448 3.876157 4.547259 4.566323 4.638270 4.692732 2.464251 3.160907 3.899609 0.000000 2.125199 6.982485 2.712681 2.175706 2.764444 1.113055 3.507468 3.285099 2.685154 4.746939 3.560742 4.785599 5.709583 5.724701 5.435026 5.471347 3.080025 2.471352 3.716070 1.814472 0.000000 3.842344 8.225611 1.029033 2.099692 2.646496 3.366075 4.057752 2.105908 3.372772 4.656432 5.154026 6.468604 6.058153 6.825248 4.263523 7.697389 2.549747 2.990611 2.333194 4.245651 3.628810 0.000000 2.754526 8.917533 2.174753 2.789942 4.214703 3.319796 5.249815 1.117623 2.166801 5.667883 6.213958 7.358945 6.884584 7.627261 5.270456 8.519745 2.609286 4.735884 4.340930 4.106987 4.000402 2.559232 0.000000 3.428480 9.957007 2.122661 3.420644 4.599607 3.865962 5.941826 1.106300 2.175615 6.633625 6.808115 8.111711 7.951714 8.596623 6.316468 9.173684 3.774440 4.747447 4.642096 4.898299 4.073124 2.421230 1.802284 0.000000 2.123889 9.270659 2.718746 3.301525 4.461594 2.686177 5.581518 2.176853 1.111436 6.620296 5.946898 7.189986 7.746658 7.990806 6.864200 7.921758 3.990114 4.277913 5.037287 3.667258 2.471600 3.637517 3.088625 2.482306 0.000000 2.062917 9.735548 3.422271 3.883582 5.353248 3.342067 6.313994 2.197005 1.102691 7.075570 6.822018 7.934464 8.142174 8.519763 7.123508 8.755709 4.096017 5.501157 5.867003 4.113769 3.669616 4.254283 2.470687 2.572785 1.813118 0.000000 4.691858 4.560758 4.688295 3.564408 2.721473 3.278841 2.169701 5.788095 5.579310 3.437338 1.097676 2.158172 3.885058 3.404213 4.742079 2.762303 4.171116 2.411007 3.663514 2.900004 3.020846 5.178620 6.281283 6.631986 5.474021 6.564659 0.000000 7.078856 2.720713 6.721961 5.438782 4.746548 6.056164 3.441404 7.670168 8.084952 2.174746 3.886589 3.456108 1.099211 2.176759 2.721765 4.723179 4.932241 5.566985 4.862930 5.450004 6.692817 6.713903 7.435115 8.620320 8.609491 8.860639 4.984204 0.000000 6.580578 4.961739 5.546262 4.612400 4.119726 5.715978 3.487191 6.438906 7.244246 2.176972 4.624154 4.889219 2.620722 4.032080 1.103416 6.370585 3.944316 5.135346 3.793417 5.492193 6.453657 5.263239 6.074150 7.244834 7.867987 7.990731 5.598833 2.336710 0.000000 4.993519 5.708777 3.885875 3.051293 2.999338 4.271533 2.914700 4.671699 5.527101 2.189069 4.251499 4.942507 3.285109 4.517567 1.105971 6.436523 2.279646 4.098373 2.743014 4.268322 5.082834 3.673396 4.295767 5.493328 6.198293 6.256416 5.020533 3.502059 1.782543 0.000000 6.160758 5.683549 4.468930 3.810899 3.021581 5.151699 2.909622 5.604047 6.563799 2.185146 4.230574 4.916301 3.269914 4.495018 1.107246 6.403956 3.497677 3.921069 2.337751 5.215809 5.680334 4.005390 5.481789 6.266662 7.013895 7.439114 4.995870 3.488359 1.782752 1.778536 0.000000 6.465996 3.908919 7.032524 5.816370 5.059097 5.249552 4.095630 8.007352 7.565309 4.908816 2.677529 2.170308 4.636281 3.463264 6.411510 1.103373 6.241894 4.804041 5.945857 4.537384 5.008247 7.567197 8.431039 8.900436 7.444508 8.432109 2.409900 5.600940 7.009669 6.847252 6.813856 0.000000 6.882298 2.791486 7.762884 6.375289 5.788431 5.822677 4.534949 8.612776 8.172470 4.903289 3.300797 2.172911 4.205499 2.864748 6.397070 1.105616 6.501641 5.850735 6.651504 4.878176 5.895798 8.297166 8.823543 9.613038 8.268666 8.931377 3.539121 4.958719 6.760753 6.834362 7.027876 1.793006 0.000000 7.764675 2.788556 8.056607 6.761952 5.794977 6.494155 4.534366 9.135681 8.895905 4.896905 3.300294 2.172922 4.198094 2.861777 6.381259 1.105647 7.007981 5.729155 6.483955 5.729203 6.421740 8.432038 9.438105 10.056903 8.889725 9.784187 3.536420 4.947482 6.743144 7.042821 6.781938 1.793185 1.768861 0.000000 8.207394 0.989228 8.372752 6.959607 6.214675 7.149733 4.704778 9.311663 9.415146 3.937604 4.396564 3.247250 2.528627 1.988547 4.950380 3.804680 6.616585 6.783121 6.595825 6.302415 7.631666 8.544392 9.181558 10.324226 9.828495 10.177038 5.357557 2.349640 4.685944 5.679804 5.659860 4.890482 3.734897 3.732934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.02578"
                                 y3="-1.409251"
                                 z3="-1.204703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.586576"
                                 y3="-0.175727"
                                 z3="-0.876971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.173642"
                                 y3="0.644307"
                                 z3="0.781211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.859672"
                                 y3="0.308685"
                                 z3="0.174884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.736338"
                                 y3="0.558509"
                                 z3="1.21728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.912565"
                                 y3="-1.168039"
                                 z3="-0.269847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.673634"
                                 y3="0.419886"
                                 z3="0.65915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.307829"
                                 y3="0.426233"
                                 z3="-0.146856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.308234"
                                 y3="-1.051324"
                                 z3="-0.574262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.313283"
                                 y3="1.48956"
                                 z3="-0.035152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.376982"
                                 y3="-0.801782"
                                 z3="0.82249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.677902"
                                 y3="-1.023722"
                                 z3="0.318915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.617932"
                                 y3="1.285297"
                                 z3="-0.546408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.286003"
                                 y3="0.052516"
                                 z3="-0.37694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.643209"
                                 y3="2.842132"
                                 z3="-0.219988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.412805"
                                 y3="-2.334216"
                                 z3="0.503705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.658075"
                                 y3="0.921272"
                                 z3="-0.739725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.892336"
                                 y3="-0.145866"
                                 z3="2.056086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.883084"
                                 y3="1.577128"
                                 z3="1.63215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.002265"
                                 y3="-1.452758"
                                 z3="-0.819899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.032079"
                                 y3="-1.811843"
                                 z3="0.630222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.175667"
                                 y3="1.584801"
                                 z3="1.198794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.243195"
                                 y3="1.057784"
                                 z3="-1.066664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.25619"
                                 y3="0.663682"
                                 z3="0.370956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.480794"
                                 y3="-1.693774"
                                 z3="0.316116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.078368"
                                 y3="-1.251625"
                                 z3="-1.33761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.890003"
                                 y3="-1.618108"
                                 z3="1.371449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.117744"
                                 y3="2.1053"
                                 z3="-1.081242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.29503"
                                 y3="3.535717"
                                 z3="-0.778196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.309245"
                                 y3="2.758698"
                                 z3="-0.775904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.408691"
                                 y3="3.315903"
                                 z3="0.752912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.799106"
                                 y3="-3.057117"
                                 z3="1.067815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.677836"
                                 y3="-2.783749"
                                 z3="-0.471008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.365441"
                                 y3="-2.18444"
                                 z3="1.044544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.92391"
                                 y3="0.626258"
                                 z3="-1.347712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0162832 0.2584862 0.2269696</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= 9045 NPrTT= 45543 LenC2= 8224 LenP2D= 26977.</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= 4.09D-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="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= 35 MxSgA2= 35.</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">-710.742537511573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.831509212872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088971701299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.014940822494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183431609623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.021898295898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006957473403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029146078656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007247782758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029712987029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000566908373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029737107769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024120740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029743384428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006276660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693170003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050214425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693101770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000068233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693381841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693447453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693455531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693455850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693455904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.029693455911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-711.029693456</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.074589590185e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.859774084123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339898961612e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   402653184 MDV=   208439694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439694 LenY=   208400049</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652632 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=198024998.</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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.74D+02 8.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 7.74D+01 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.69D-01 3.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 4.14D-05 7.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 4.69D-09 6.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 7.72D-13 6.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 6.16D-16 1.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 480 with 108 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 154.14 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">199.235 -12.123 153.441 -14.479 -9.798 109.731</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.579 -27.194 273.753 -44.875 -26.577 198.924</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">PT2112.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 02:32:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.78929 -18.75137 -13.98257 -9.95922 -9.93277 -9.92777 -9.92654 -9.92025 -9.91378 -9.90754 -9.90380 -9.90230 -9.89883 -9.89704 -9.89499 -9.88235 -0.96535 -0.92402 -0.82191 -0.77917 -0.72058 -0.70701 -0.67627 -0.64979 -0.62823 -0.60572 -0.59049 -0.56608 -0.54517 -0.50969 -0.50022 -0.47762 -0.45907 -0.43668 -0.42224 -0.41523 -0.40224 -0.38938 -0.37812 -0.37580 -0.37243 -0.36564 -0.35608 -0.35450 -0.35289 -0.34496 -0.33285 -0.33230 -0.32719 -0.32025 -0.30896 -0.29807 -0.29295 -0.28486 -0.27199 -0.24802 -0.21289 -0.19858 -0.18476 -0.17099</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.02991 -0.02230 0.03299 0.05016 0.06429 0.08647 0.09526 0.09754 0.10005 0.10959 0.11441 0.12382 0.12944 0.13311 0.13875 0.14593 0.14768 0.16081 0.16312 0.16660 0.16914 0.17268 0.17692 0.18329 0.19078 0.19348 0.19509 0.19971 0.21285 0.21739 0.22248 0.22602 0.24740 0.25190 0.25471 0.26278 0.26816 0.27668 0.28583 0.28786 0.30317 0.31612 0.32043 0.32684 0.32810 0.34004 0.35888 0.36630 0.36765 0.37508 0.38020 0.38797 0.39252 0.39579 0.40013 0.40633 0.41499 0.42109 0.42779 0.43417 0.44586 0.46212 0.47269 0.47550 0.49271 0.51444 0.51845 0.53547 0.55332 0.56784 0.57836 0.59582 0.60001 0.61146 0.64523 0.66684 0.71627 0.71865 0.73140 0.74314 0.76362 0.77728 0.82249 0.83845 0.85821 0.88236 0.88560 0.89676 0.91197 0.92204 0.92659 0.95821 0.97305 0.99668 1.00626 1.01555 1.02449 1.04643 1.06499 1.07581 1.08355 1.08947 1.10320 1.11400 1.12508 1.14228 1.15339 1.18091 1.19256 1.20407 1.21608 1.22848 1.25814 1.29344 1.31528 1.32695 1.40560 1.43126 1.49753 1.52699 1.72674 1.73237 22.31803 22.47120 22.53450 22.56756 22.61064 22.61522 22.63101 22.65373 22.66169 22.68206 22.70155 22.73212 22.81794 31.51437 41.52311 41.54369</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.253775 -0.435957 -0.327531 -0.069247 -0.632493 -0.316551 0.402521 -0.399565 -0.276250 0.345052 -0.615023 0.345396 -0.603715 0.146525 -0.847092 -0.791532 0.217938 0.239178 0.191273 0.241316 0.180341 0.254719 0.193744 0.209118 0.194326 0.208104 0.242913 0.218171 0.230676 0.234664 0.229257 0.213883 0.238891 0.237865 0.352863</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.253775 -0.083095 -0.072812 0.148691 -0.202043 0.105106 0.402521 0.003297 0.126180 0.345052 -0.372110 0.345396 -0.385544 0.146525 -0.152496 -0.100893</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.59539523e-02 1.24493279e+00 1.87670100e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99235062e+02 -1.21232338e+01 1.53441308e+02 -1.44788907e+01 -9.79834861e+00 1.09730861e+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">-6.7968 0.0002 0.0007 0.0007 5.7031 10.7555 35.2018 43.3849 50.6463</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">35.1765 43.3455 50.6276 97.5083 104.2968 119.9257 147.4910 178.6907 224.4103 248.0587 257.8329 275.6733 300.1930 315.1199 347.0332 351.5793 372.5393 426.9963 435.8652 448.2913 462.4886 476.8468 523.5139 547.3241 564.2540 629.7844 679.0984 693.5505 729.8660 747.5556 797.6131 815.5228 835.5116 848.8230 883.9924 900.2791 911.3308 965.7815 992.9851 1010.8380 1034.5518 1038.3825 1047.3894 1050.3765 1063.1014 1075.2992 1089.3358 1103.5429 1132.5629 1150.7288 1183.0914 1201.6344 1203.9063 1224.4709 1231.2249 1274.7681 1283.7971 1293.0331 1303.9782 1309.8626 1323.2238 1340.2602 1363.5871 1376.1627 1383.1547 1394.9627 1399.4694 1405.2357 1442.2258 1446.6609 1450.4972 1456.9980 1457.3378 1463.7166 1471.1979 1475.8354 1485.7527 1512.2598 1600.1888 1626.7579 2863.0615 2883.3804 2940.5504 2956.6343 2969.4057 2970.2755 2981.4616 3032.2109 3036.5587 3044.9938 3059.4568 3079.4989 3081.2969 3088.9233 3094.7271 3098.4951 3113.7310 3435.7872 3579.7584</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.6198 4.1808 4.3319 1.0323 1.8711 1.4942 2.9431 3.8047 3.6724 2.3126 3.4585 3.1946 2.7039 2.9908 2.4089 2.1042 1.4009 4.2237 3.9284 2.9519 2.5743 2.8028 3.4872 3.3954 2.0871 3.6112 2.4523 2.8651 4.2531 3.5005 2.8902 2.9279 1.4709 2.3761 1.8621 1.4664 2.3367 2.6804 1.5726 1.4875 2.0980 1.6687 1.5154 2.4549 3.3903 3.2161 1.9097 2.2513 2.0044 2.6594 1.3422 1.2336 1.3518 1.8576 1.3456 1.2585 1.6690 1.2328 2.2986 1.3615 1.3949 1.2638 1.3188 1.6085 3.3322 1.8789 1.2646 1.9394 1.0916 1.2495 1.1603 1.0898 1.0504 1.0831 1.0575 1.1252 1.1487 3.3355 6.2369 6.9144 1.0806 1.0695 1.0681 1.0661 1.0622 1.0386 1.0364 1.0908 1.0976 1.0969 1.0969 1.0982 1.0973 1.1002 1.0958 1.0906 1.0911 1.0750 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0026 0.0046 0.0065 0.0058 0.0120 0.0127 0.0377 0.0716 0.1090 0.0838 0.1355 0.1430 0.1436 0.1750 0.1709 0.1532 0.1146 0.4537 0.4397 0.3495 0.3244 0.3755 0.5631 0.5993 0.3915 0.8439 0.6663 0.8120 1.3349 1.1526 1.0833 1.1473 0.6050 1.0087 0.8574 0.7003 1.1434 1.4730 0.9136 0.8955 1.3230 1.0601 0.9795 1.5958 2.2575 2.1910 1.3351 1.6154 1.5148 2.0748 1.1069 1.0494 1.1544 1.6409 1.2019 1.2050 1.6206 1.2144 2.3028 1.3763 1.4389 1.3375 1.4448 1.7948 3.7559 2.1542 1.4593 2.2564 1.3378 1.5407 1.4383 1.3630 1.3144 1.3672 1.3486 1.4439 1.4940 4.4943 9.4094 10.7808 5.2190 5.2387 5.4414 5.4909 5.5183 5.3987 5.4281 5.9092 5.9629 5.9921 6.0495 6.1361 6.1383 6.1848 6.1834 6.1689 6.2327 7.4765 8.0479</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.8502 0.0682 0.2800 0.0020 0.8440 0.1891 0.8952 2.7798 1.3195 10.0360 1.9107 5.4926 2.3829 5.4046 27.4676 3.6991 98.3869 4.0492 2.1209 17.1010 5.5420 1.5236 2.8629 36.6723 41.7540 21.7106 25.7612 16.2925 3.1852 2.0364 6.4299 1.8798 20.5667 6.3325 3.5593 6.0521 23.5688 12.5775 12.2355 1.5512 7.8153 15.3633 11.5794 121.8444 19.5077 82.4154 12.8681 1.5796 116.7351 4.7448 19.7418 7.2670 5.6591 6.2155 6.1004 5.5595 35.3823 21.4989 4.5286 46.6478 19.0561 3.4076 1.5964 0.6116 2.8374 30.0305 2.4945 16.5408 6.4206 5.8766 9.7097 4.8740 10.2521 4.8355 12.4508 19.3283 26.0193 52.9751 16.2190 14.9899 61.3568 110.9896 49.9531 83.4973 35.4842 45.6328 30.9707 59.5746 24.3372 21.1388 17.8346 21.9447 45.8000 15.2146 27.0268 32.6060 12.9253 1.6822 31.9380</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.67" size="3">-0.000000373 -0.000001028 -0.000005770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000004529 0.000002798 -0.000009205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000009646 -0.000003882 0.000002518</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.503929"
                        y3="0.374032"
                        z3="-0.87427"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.228275"
                        y3="-0.785801"
                        z3="0.710286"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.924862"
                        y3="-0.378794"
                        z3="0.125263"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.796845"
                        y3="-0.634615"
                        z3="1.161126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02774"
                        y3="1.113147"
                        z3="-0.255295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.609219"
                        y3="-0.42307"
                        z3="0.616168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.366399"
                        y3="-0.567028"
                        z3="-0.212784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.416905"
                        y3="0.926811"
                        z3="-0.57575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.287955"
                        y3="-1.438733"
                        z3="-0.120823"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.269061"
                        y3="0.813985"
                        z3="0.835607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.563063"
                        y3="1.102566"
                        z3="0.34825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.586324"
                        y3="-1.167339"
                        z3="-0.616602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.210504"
                        y3="0.079324"
                        z3="-0.390725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.665995"
                        y3="-2.804402"
                        z3="-0.367254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.251278"
                        y3="2.428472"
                        z3="0.593116"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.699128"
                        y3="-0.943683"
                        z3="-0.814077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.979963"
                        y3="0.026796"
                        z3="2.028927"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.909345"
                        y3="-1.674781"
                        z3="1.530766"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.126157"
                        y3="1.452891"
                        z3="-0.788202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.172482"
                        y3="1.712682"
                        z3="0.671257"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.198873"
                        y3="-1.743065"
                        z3="1.086703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.276867"
                        y3="-1.155372"
                        z3="-1.158784"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.307563"
                        y3="-0.859493"
                        z3="0.289784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.614582"
                        y3="1.523576"
                        z3="0.340812"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.191105"
                        y3="1.133296"
                        z3="-1.333315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.752191"
                        y3="1.588303"
                        z3="1.417131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.116102"
                        y3="-1.945497"
                        z3="-1.184114"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.34336"
                        y3="-3.450053"
                        z3="-0.951923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.287006"
                        y3="-2.729942"
                        z3="-0.923507"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.445015"
                        y3="-3.327867"
                        z3="0.583086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.610972"
                        y3="3.104458"
                        z3="1.185132"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.503603"
                        y3="2.928872"
                        z3="-0.359941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20682"
                        y3="2.288433"
                        z3="1.131432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.870495"
                        y3="-0.394554"
                        z3="-1.377734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO2/c1-9-6-13(15)10(2)5-11(9)7-12-8-16-4-3-14-12/h5-6,12,14-15H,3-4,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,8,9,11,13,5,6,10,12,7,4,14,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.3/rA:35OONCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s5;s3;s1s8;s7;s7;s11;s10;s2s12s13;s10;s12;s4;s5;s5;s6;s6;s3;s8;s8;s9;s9;s11;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
