<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241935</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-2.01818"
                        y3="0.15932"
                        z3="0.1447"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.15006"
                        y3="-0.98483"
                        z3="0.2882"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.22568"
                        y3="0.9379"
                        z3="0.28567"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.17853"
                        y3="-0.51627"
                        z3="-0.25144"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.22369"
                        y3="1.41053"
                        z3="0.03863"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.41113"
                        y3="1.66435"
                        z3="-0.34069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.39378"
                        y3="-1.28883"
                        z3="0.26189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.66606"
                        y3="-0.58951"
                        z3="-0.27892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.69914"
                        y3="0.9202"
                        z3="0.06318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49386"
                        y3="1.96684"
                        z3="-1.35606"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.76528"
                        y3="2.31755"
                        z3="1.13664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78083"
                        y3="-2.0448"
                        z3="-0.56737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91907"
                        y3="-1.28182"
                        z3="0.26745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00515"
                        y3="-2.60087"
                        z3="0.1579"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.38463"
                        y3="0.90852"
                        z3="1.3959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19518"
                        y3="-0.51493"
                        z3="-1.3718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.45254"
                        y3="2.71331"
                        z3="0.00489"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.31931"
                        y3="1.70856"
                        z3="-1.44141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3637"
                        y3="-2.34272"
                        z3="-0.06469"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.39818"
                        y3="-1.31932"
                        z3="1.3680"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.66528"
                        y3="-0.68818"
                        z3="-1.3931"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.56778"
                        y3="1.38789"
                        z3="-0.43539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.86885"
                        y3="1.04701"
                        z3="1.14979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.07437"
                        y3="1.32494"
                        z3="-2.13744"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5743"
                        y3="2.02443"
                        z3="-1.54285"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.07715"
                        y3="2.97103"
                        z3="-1.47754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.17882"
                        y3="3.23522"
                        z3="1.23186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.80872"
                        y3="2.59502"
                        z3="0.94396"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.76071"
                        y3="1.79787"
                        z3="2.10506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.07745"
                        y3="-1.65838"
                        z3="-1.56686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.02921"
                        y3="-2.84806"
                        z3="-0.72467"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8336"
                        y3="-0.82705"
                        z3="-0.12819"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.97212"
                        y3="-1.22491"
                        z3="1.36057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9391"
                        y3="-2.34319"
                        z3="-0.00339"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.73483"
                        y3="-3.0060"
                        z3="1.14138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.74132"
                        y3="-1.80484"
                        z3="0.34082"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.48853"
                        y3="-3.39147"
                        z3="-0.42178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <formula concise="C12H23NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-25772.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=000241935.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241935</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 5 4 12 4 5 6 15 7 16 10 11 9 17 18 8 19 20 9 13 21 22 23 24 25 26 27 28 29 14 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4434 1.4859 1.5086 1.5011 1.5509 1.5444 1.5249 1.1219 1.5288 1.1205 1.5257 1.5237 1.5414 1.1052 1.1054 1.5493 1.1037 1.1065 1.5483 1.5323 1.1185 1.1054 1.1071 1.0948 1.098 1.094 1.0932 1.0968 1.0991 1.5278 1.1119 1.1113 1.0953 1.0959 1.0956 1.0975 1.0996 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 10 3 3 3 9 9 17 4 4 4 8 8 19 7 7 7 9 9 13 6 6 6 8 8 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 14 14 30 8 8 8 32 32 33 12 12 12 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 4 12 12 5 6 15 6 15 15 3 7 16 7 16 16 3 10 11 10 11 11 9 17 18 17 18 18 8 19 20 19 20 20 9 13 21 13 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">110.6707 104.3544 104.4978 112.6745 101.7132 109.1509 108.8117 121.2031 107.4133 107.9878 101.1928 115.0238 111.7846 109.4732 110.164 108.9373 103.4547 106.1177 105.0561 115.0879 113.6084 112.2568 108.1789 110.6613 111.3148 110.1801 110.4641 106.0518 107.9075 111.1928 110.6549 110.4933 110.9836 105.6382 112.3676 110.0679 107.8975 110.1387 107.8251 108.4151 113.2655 109.525 109.2675 109.2493 109.3792 105.8894 111.7657 110.4201 111.6397 106.6414 108.2393 107.9257 111.8259 111.2337 110.6106 108.2585 108.5378 106.1635 108.8548 112.2741 107.871 109.8429 110.2498 107.722 111.4929 111.8268 111.3777 107.357 107.3178 107.2183 111.2467 110.6086 111.4622 106.4442 108.4925 108.4075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">5 5 2 2 2 1 1 1 12 12 12 1 1 1 4 4 4 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 2 2 2 3 3 3 16 16 16 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 9 9 9 21 21 21 2 2 2 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">2 2 5 5 5 4 4 4 4 4 4 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">4 12 3 10 11 3 7 16 3 7 16 14 30 31 14 30 31 2 7 16 2 7 16 2 7 16 1 10 11 1 10 11 1 10 11 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 9 13 21 9 13 21 9 13 21 6 22 23 6 22 23 6 22 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-21.1341 -139.6353 -5.9259 115.6041 -125.3177 38.9907 156.8566 -78.2352 151.7568 -90.3773 34.5309 -75.6441 46.1918 164.7264 171.6779 -66.4862 52.0484 -42.0171 -163.8421 76.3864 -171.2214 66.9537 -52.8179 71.1554 -50.6695 -170.4411 29.5679 -85.7214 142.8997 150.7176 35.4283 -95.9506 -84.647 160.0638 28.6849 -60.7261 178.4845 60.8165 -178.2162 60.9944 -56.6736 57.4151 -63.3743 178.9577 -174.4695 64.205 -52.8688 -61.3732 177.3013 60.2276 59.1485 -62.177 -179.2508 -67.5421 50.9927 171.0604 46.2059 164.7406 -75.1916 178.2266 -63.2386 56.8292 173.5969 -65.2257 52.4978 61.2306 -177.5919 -59.8684 -71.5237 49.6538 167.3772 53.955 176.1783 -68.2476 175.0432 -62.7334 52.8407 -68.1113 54.112 169.6861 53.8915 177.0325 -64.8426 175.6508 -61.2082 56.9167 -67.5052 55.6358 173.7607 -51.6471 -174.0239 70.4932 -174.7484 62.8748 -52.6081 67.1295 -55.2473 -170.7302 178.0353 -61.7601 58.1877 -57.5281 62.6765 -177.3757 60.23 -179.5654 -59.6176 -57.7466 60.3333 -178.9802 178.9518 -62.9683 57.7182 60.3929 178.4728 -60.8407</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 8515 NPrTT= 41979 LenC2= 8092 LenP2D= 26968.</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= 186 RedAO= T EigKep= 1.27D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 9 out of a maximum of 222</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="105">0.00152 0.00339 0.00394 0.00431 0.00433 0.00481 0.00519 0.00536 0.00769 0.01691 0.01808 0.02927 0.03229 0.03604 0.03772 0.04043 0.04138 0.04356 0.04480 0.04515 0.04688 0.04780 0.04924 0.05333 0.05415 0.05447 0.05470 0.05517 0.05532 0.05617 0.05621 0.05637 0.05701 0.05731 0.05746 0.06030 0.06196 0.07499 0.07668 0.07701 0.08281 0.08366 0.08950 0.09365 0.10980 0.11792 0.12816 0.12916 0.14017 0.14746 0.15406 0.15668 0.15980 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16035 0.16057 0.16151 0.16416 0.16707 0.17776 0.18497 0.19763 0.21764 0.23073 0.25873 0.26860 0.27382 0.27676 0.28820 0.29217 0.29336 0.29555 0.29801 0.29939 0.30486 0.31374 0.31549 0.31786 0.32394 0.32501 0.32803 0.32932 0.33006 0.33101 0.33125 0.33149 0.33300 0.33790 0.33826 0.33915 0.33985 0.34079 0.34159 0.34194 0.34236 0.34322 0.34426 0.34482 0.34864 0.35829</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.28746966D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154962 0.00000319 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001913 0.00001908 0.00001908</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">2.94248 2.85857 2.82406 2.81096 2.91121 2.94761 2.90585 2.09779 2.90126 2.11586 2.91086 2.90946 2.93464 2.09330 2.09372 2.94211 2.09372 2.09466 2.93919 2.91691 2.10228 2.09341 2.09885 2.08609 2.08687 2.08961 2.09214 2.08729 2.08556 2.90299 2.10700 2.09472 2.09016 2.09216 2.09035 2.08665 2.08335 2.08912 1.86176 1.74963 1.80549 1.98724 1.80383 1.93529 1.85492 2.10342 1.87041 1.88099 1.76429 2.01459 1.92796 1.93433 1.90877 1.90833 1.81221 1.84111 1.88917 1.99725 1.95890 1.95235 1.89493 1.93806 1.93045 1.91678 1.91574 1.86792 1.90834 1.94221 1.90666 1.91118 1.92170 1.87357 1.94440 1.93736 1.87379 1.94185 1.87444 1.88868 1.97499 1.91969 1.90223 1.90563 1.89541 1.86236 1.94157 1.91187 1.93702 1.88280 1.89986 1.88918 1.93519 1.93220 1.91824 1.89004 1.89768 1.88942 1.94569 1.92904 1.84604 1.93123 1.92138 1.88780 1.94288 1.93321 1.94280 1.88035 1.88231 1.87962 1.92645 1.92249 1.93098 1.88788 1.89751 1.89764 -0.63157 -2.68699 0.15166 2.25796 -1.93295 0.84960 2.93750 -1.16985 2.76557 -1.42972 0.74611 -1.22259 0.93301 2.97237 -3.10411 -0.94852 1.09085 -0.77580 -2.92022 1.25784 -3.05308 1.08569 -1.01944 1.19056 -0.95385 -3.05898 0.37070 -1.62686 2.40707 2.54217 0.54461 -1.70465 -1.58434 2.70128 0.45203 -1.01280 -3.12177 1.09021 -3.12089 1.05333 -1.01788 1.01067 -1.09830 3.11367 -3.01509 1.15466 -0.91099 -1.02329 -3.13673 1.08081 1.08209 -1.03135 -3.09699 -1.12922 0.95075 3.03580 0.85133 2.93130 -1.26684 3.10386 -1.09935 0.98570 3.06652 -1.11848 0.96793 1.07689 -3.10811 -1.02171 -1.19563 0.90256 2.98897 0.94756 3.08396 -1.16315 3.06962 -1.07717 0.95890 -1.16453 0.97186 3.00794 0.94154 3.11603 -1.10617 3.07371 -1.03499 1.02600 -1.15336 1.02112 3.08211 -0.93002 -3.07423 1.18455 -3.10198 1.03700 -0.98741 1.11729 -1.02692 -3.05132 3.10221 -1.08924 1.00152 -1.00505 1.08669 -3.10573 1.05026 -3.14118 -1.05042 -0.99958 1.08399 -3.10059 3.12926 -1.07035 1.02824 1.04346 3.12704 -1.05755</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="230">2.94206 2.85943 2.82386 2.81078 2.91110 2.94743 2.90578 2.09781 2.90119 2.11604 2.91082 2.90946 2.93473 2.09322 2.09371 2.94219 2.09366 2.09468 2.93926 2.91692 2.10228 2.09338 2.09885 2.08603 2.08683 2.08960 2.09220 2.08721 2.08548 2.90300 2.10714 2.09472 2.09013 2.09214 2.09031 2.08661 2.08328 2.08914 1.86232 1.75075 1.80572 1.98731 1.80404 1.93551 1.85483 2.10318 1.87017 1.88113 1.76471 2.01461 1.92784 1.93445 1.90871 1.90801 1.81198 1.84131 1.88852 1.99756 1.95910 1.95241 1.89486 1.93794 1.93046 1.91667 1.91574 1.86821 1.90839 1.94219 1.90675 1.91110 1.92151 1.87372 1.94432 1.93738 1.87385 1.94188 1.87439 1.88872 1.97496 1.91969 1.90220 1.90572 1.89527 1.86249 1.94174 1.91175 1.93684 1.88291 1.89989 1.88917 1.93474 1.93241 1.91816 1.88997 1.89775 1.88975 1.94601 1.92930 1.84583 1.93106 1.92117 1.88783 1.94279 1.93318 1.94272 1.88041 1.88241 1.87966 1.92663 1.92257 1.93053 1.88809 1.89748 1.89766 -0.62756 -2.68354 0.14766 2.25430 -1.93676 0.84730 2.93562 -1.17225 2.76415 -1.43071 0.74460 -1.22160 0.93417 2.97358 -3.10457 -0.94880 1.09060 -0.77585 -2.92058 1.25783 -3.05311 1.08534 -1.01943 1.19030 -0.95444 -3.05921 0.37321 -1.62460 2.40877 2.54499 0.54719 -1.70263 -1.58173 2.70365 0.45383 -1.01263 -3.12135 1.09033 -3.12102 1.05345 -1.01806 1.01093 -1.09779 3.11389 -3.01542 1.15440 -0.91147 -1.02300 -3.13637 1.08095 1.08218 -1.03118 -3.09705 -1.13059 0.94955 3.03440 0.84996 2.93010 -1.26823 3.10313 -1.09992 0.98493 3.06581 -1.11942 0.96748 1.07674 -3.10850 -1.02159 -1.19645 0.90150 2.98840 0.94768 3.08418 -1.16280 3.06948 -1.07720 0.95901 -1.16438 0.97212 3.00833 0.94158 3.11605 -1.10605 3.07371 -1.03501 1.02608 -1.15334 1.02113 3.08221 -0.93028 -3.07455 1.18411 -3.10222 1.03670 -0.98783 1.11702 -1.02724 -3.05177 3.10208 -1.08937 1.00137 -1.00526 1.08648 -3.10596 1.05003 -3.14142 -1.05067 -0.99989 1.08411 -3.10069 3.12852 -1.07066 1.02772 1.04294 3.12694 -1.05786</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">0.000199 0.000020 0.008313 0.001550</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.205967e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 5 4 12 4 5 6 15 7 16 10 11 9 17 18 8 19 20 9 13 21 22 23 24 25 26 27 28 29 14 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5571 1.5127 1.4944 1.4875 1.5405 1.5598 1.5377 1.1101 1.5353 1.1197 1.5404 1.5396 1.5529 1.1077 1.1079 1.5569 1.108 1.1084 1.5554 1.5436 1.1125 1.1078 1.1107 1.1039 1.1043 1.1058 1.1071 1.1045 1.1036 1.5362 1.115 1.1085 1.1061 1.1071 1.1062 1.1042 1.1025 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 10 3 3 3 9 9 17 4 4 4 8 8 19 7 7 7 9 9 13 6 6 6 8 8 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 14 14 30 8 8 8 32 32 33 12 12 12 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 4 12 12 5 6 15 6 15 15 3 7 16 7 16 16 3 10 11 10 11 11 9 17 18 17 18 18 8 19 20 19 20 20 9 13 21 13 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">106.671 100.2466 103.4472 113.8605 103.3518 110.8838 106.2793 120.5173 107.1665 107.7728 101.0864 115.4277 110.464 110.8288 109.3642 109.3392 103.832 105.488 108.2413 114.4337 112.2365 111.8613 108.5717 111.0425 110.6067 109.8232 109.764 107.0238 109.3398 111.2805 109.2438 109.5023 110.1051 107.3478 111.4062 111.0026 107.3602 111.2598 107.3978 108.2134 113.1586 109.9899 108.99 109.1843 108.5991 106.7055 111.2437 109.5419 110.9831 107.8762 108.8542 108.2419 110.8783 110.707 109.9072 108.2912 108.7292 108.2556 111.48 110.5259 105.7704 110.6515 110.0871 108.1631 111.3186 110.7649 111.3143 107.736 107.8483 107.6941 110.3775 110.1506 110.6371 108.1674 108.7191 108.7267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">5 5 2 2 2 1 1 1 12 12 12 1 1 1 4 4 4 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 2 2 2 3 3 3 16 16 16 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 9 9 9 21 21 21 2 2 2 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 5 5 5 4 4 4 4 4 4 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">4 12 3 10 11 3 7 16 3 7 16 14 30 31 14 30 31 2 7 16 2 7 16 2 7 16 1 10 11 1 10 11 1 10 11 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 9 13 21 9 13 21 9 13 21 6 22 23 6 22 23 6 22 23 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-36.186 -153.953 8.6895 129.3715 -110.7499 48.6785 168.3061 -67.0277 158.4554 -81.917 42.7492 -70.049 53.4573 170.3043 -177.8524 -54.3461 62.5009 -44.4502 -167.3162 72.0688 -174.9284 62.2056 -58.4094 68.2141 -54.6519 -175.2669 21.2397 -93.2121 137.9148 145.6554 31.2036 -97.6694 -90.776 154.7722 25.8992 -58.0291 -178.8642 62.4644 -178.8136 60.3513 -58.3201 57.9069 -62.9282 178.4004 -172.7519 66.1569 -52.1957 -58.6304 -179.7216 61.9259 61.9994 -59.0917 -177.4443 -64.6998 54.4738 173.9383 48.7774 167.951 -72.5846 177.8383 -62.9881 56.4764 175.6985 -64.0841 55.458 61.701 -178.0815 -58.5394 -68.5045 51.713 171.2551 54.2912 176.6978 -66.6437 175.8762 -61.7173 54.9412 -66.7229 55.6836 172.3422 53.9463 178.5351 -63.3788 176.1108 -59.3004 58.7857 -66.0828 58.506 176.5922 -53.2861 -176.1403 67.8699 -177.7304 59.4154 -56.5744 64.0162 -58.838 -174.8278 177.7433 -62.409 57.383 -57.5851 62.2625 -177.9454 60.1757 -179.9766 -60.1846 -57.2717 62.1082 -177.6509 179.2933 -61.3267 58.9141 59.786 179.1659</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.018178"
                                 y3="0.159322"
                                 z3="0.144703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.15006"
                                 y3="-0.984832"
                                 z3="0.288195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.225681"
                                 y3="0.937898"
                                 z3="0.285673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.178529"
                                 y3="-0.516274"
                                 z3="-0.251439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.223694"
                                 y3="1.410525"
                                 z3="0.038634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.411126"
                                 y3="1.66435"
                                 z3="-0.340693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.393775"
                                 y3="-1.288829"
                                 z3="0.261888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.66606"
                                 y3="-0.589506"
                                 z3="-0.278915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.699139"
                                 y3="0.920202"
                                 z3="0.06318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.493861"
                                 y3="1.966837"
                                 z3="-1.356059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.765278"
                                 y3="2.317548"
                                 z3="1.136636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.780831"
                                 y3="-2.044795"
                                 z3="-0.567369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.919073"
                                 y3="-1.281815"
                                 z3="0.267454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.005149"
                                 y3="-2.600874"
                                 z3="0.157903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.384625"
                                 y3="0.908516"
                                 z3="1.395895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.195176"
                                 y3="-0.514934"
                                 z3="-1.371795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.452541"
                                 y3="2.713312"
                                 z3="0.004887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.319311"
                                 y3="1.708563"
                                 z3="-1.441406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.363698"
                                 y3="-2.342717"
                                 z3="-0.064686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.398184"
                                 y3="-1.319321"
                                 z3="1.367995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.665278"
                                 y3="-0.688179"
                                 z3="-1.393097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.567782"
                                 y3="1.387885"
                                 z3="-0.435392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.868848"
                                 y3="1.047006"
                                 z3="1.149786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.07437"
                                 y3="1.324944"
                                 z3="-2.137436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.574297"
                                 y3="2.024428"
                                 z3="-1.542854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.077154"
                                 y3="2.971032"
                                 z3="-1.477541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.178822"
                                 y3="3.235216"
                                 z3="1.231862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.808715"
                                 y3="2.595022"
                                 z3="0.943964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.760705"
                                 y3="1.797867"
                                 z3="2.105057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.077449"
                                 y3="-1.658382"
                                 z3="-1.566857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.029208"
                                 y3="-2.848062"
                                 z3="-0.724673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.833604"
                                 y3="-0.827046"
                                 z3="-0.128188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.972123"
                                 y3="-1.224914"
                                 z3="1.360569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.939102"
                                 y3="-2.34319"
                                 z3="-0.003392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.73483"
                                 y3="-3.006002"
                                 z3="1.141377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.741324"
                                 y3="-1.804835"
                                 z3="0.340816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.488528"
                                 y3="-3.391467"
                                 z3="-0.42178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.443367 0.000000 2.379276 2.364225 0.000000 2.332141 1.508609 1.550912 0.000000 1.485922 2.409448 1.544374 2.400610 0.000000 3.776353 3.738093 1.524909 2.506468 2.674059 0.000000 3.708409 2.562070 2.514622 1.528780 3.766630 3.014079 0.000000 4.762592 3.878230 2.933798 2.488760 4.385333 2.580415 1.549267 0.000000 4.778981 4.300711 2.483508 2.918205 3.953434 1.541378 2.573573 1.548335 0.000000 2.407136 3.396192 2.590526 3.191068 1.525661 3.092154 4.642796 5.000007 4.548729 0.000000 2.388688 3.464687 2.567390 3.706169 1.523684 3.563525 4.873475 5.485572 4.799573 2.531836 0.000000 2.328414 1.501127 3.694622 2.505051 3.552024 4.898748 3.367087 4.687847 5.409152 4.098484 4.683365 0.000000 6.110883 5.077868 4.309130 3.853177 5.809398 3.916571 2.525314 1.532270 2.525638 6.518389 6.784006 5.811022 0.000000 2.931376 2.463721 4.793485 3.827391 4.390800 6.159888 4.591602 6.033160 6.704167 5.043814 5.165856 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8956299 0.5306692 0.3741187</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">0.05769 0.07226 0.07889 0.08360 0.09667 0.10302 0.10982 0.11945 0.12155 0.12422 0.13309 0.13361 0.13532 0.14243 0.14968 0.15692 0.16379 0.16654 0.17143 0.17727 0.18090 0.18446 0.19190 0.19284 0.19675 0.20154 0.20218 0.20553 0.21011 0.21418 0.22735 0.22958 0.23610 0.23983 0.24618 0.25732 0.26149 0.26725 0.27631 0.28540 0.29460 0.30092 0.30582 0.31360 0.32110 0.32829 0.33999 0.34486 0.35267 0.36426 0.36986 0.38799 0.39219 0.40236 0.40887 0.41619 0.42528 0.44637 0.45828 0.47211 0.47917 0.48426 0.50397 0.51417 0.51936 0.54213 0.54358 0.56557 0.58371 0.61115 0.64806 0.67267 0.71624 0.72293 0.76406 0.78119 0.81529 0.84033 0.85840 0.86900 0.90944 0.92073 0.93861 0.95523 0.96883 0.98315 1.01050 1.01342 1.02561 1.04653 1.05548 1.06606 1.07015 1.08717 1.09408 1.11482 1.11607 1.12419 1.13750 1.14223 1.15660 1.16911 1.18496 1.19297 1.21149 1.23115 1.23687 1.26062 1.28571 1.29890 1.32543 1.36954 1.44911 1.49456 1.51804 1.63619 1.87009 22.44979 22.55470 22.56367 22.60631 22.61998 22.65803 22.66081 22.66385 22.67890 22.69712 22.71049 22.72465 31.56632 41.59816</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.75400 -14.01767 -9.94715 -9.91941 -9.90817 -9.90174 -9.89887 -9.89379 -9.89076 -9.88854 -9.87723 -9.87566 -9.87280 -9.86365 -0.96735 -0.77660 -0.76516 -0.71032 -0.67864 -0.67575 -0.62334 -0.62006 -0.60880 -0.55601 -0.53360 -0.52210 -0.50240 -0.48354 -0.43443 -0.42799 -0.41213 -0.40088 -0.39409 -0.38281 -0.37716 -0.37484 -0.35738 -0.35340 -0.34272 -0.33947 -0.32828 -0.32467 -0.32047 -0.31027 -0.30642 -0.30432 -0.29597 -0.29116 -0.28421 -0.27860 -0.26684 -0.26016 -0.25034 -0.23847 -0.13593 0.05769 0.07226 0.07889 0.08360 0.09667 0.10302 0.10982 0.11945 0.12155 0.12422 0.13309 0.13361 0.13532 0.14243 0.14968 0.15692 0.16379 0.16654 0.17143 0.17727 0.18090 0.18446 0.19190 0.19284 0.19675 0.20154 0.20218 0.20553 0.21011 0.21418 0.22735 0.22958 0.23610 0.23983 0.24618 0.25732 0.26149 0.26725 0.27631 0.28540 0.29460 0.30092 0.30582 0.31360 0.32110 0.32829 0.33999 0.34486 0.35267 0.36426 0.36986 0.38799 0.39219 0.40236 0.40887 0.41619 0.42528 0.44637 0.45828 0.47211 0.47917 0.48426 0.50397 0.51417 0.51936 0.54213 0.54358 0.56557 0.58371 0.61115 0.64806 0.67267 0.71624 0.72293 0.76406 0.78119 0.81529 0.84033 0.85840 0.86900 0.90944 0.92073 0.93861 0.95523 0.96883 0.98315 1.01050 1.01342 1.02561 1.04653 1.05548 1.06606 1.07015 1.08717 1.09408 1.11482 1.11607 1.12419 1.13750 1.14223 1.15660 1.16911 1.18496 1.19297 1.21149 1.23115 1.23687 1.26062 1.28571 1.29890 1.32543 1.36954 1.44911 1.49456 1.51804 1.63619 1.87009 22.44979 22.55470 22.56367 22.60631 22.61998 22.65803 22.66081 22.66385 22.67890 22.69712 22.71049 22.72465 31.56632 41.59816</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">1.13249 0.85914 0.95428 0.94680 1.09218 0.89792 1.38787 0.35909 0.17009 0.49217 1.15986 0.83014 0.87507 0.87095 0.84847 0.82459 1.19060 0.05480 0.05210 0.33957 1.17430 0.81397 0.72081 0.61660 0.86971 0.85941 0.90494 0.02548 0.06065 0.11036 1.17439 0.81394 0.73241 0.56550 0.81780 0.86960 0.89930 -0.00970 0.08215 0.15151 1.17449 0.81382 0.74937 0.46414 0.84291 0.76117 0.90445 0.02914 -0.07590 -0.03170 1.17426 0.81417 0.72115 0.64333 0.86118 0.90303 0.90957 0.07974 0.18791 0.20419 1.17428 0.81411 0.72403 0.63402 0.85695 0.89890 0.91173 0.08631 0.19834 0.21046 1.17433 0.81417 0.72389 0.53284 0.85966 0.85708 0.89477 -0.00208 0.00181 0.12071 1.17430 0.81417 0.72285 0.63275 0.88307 0.86609 0.90983 0.14210 0.10055 0.20630 1.17421 0.81422 0.72882 0.67670 0.93098 0.92132 0.88020 0.25073 0.22084 0.15659 1.17422 0.81420 0.72907 0.68813 0.92142 0.91191 0.89739 0.22546 0.20480 0.19463 1.17436 0.81411 0.73957 0.61233 0.89351 0.85654 0.87360 0.09390 0.10427 0.15424 1.17422 0.81427 0.72560 0.70282 0.89245 0.91492 0.91525 0.17767 0.22140 0.23037 1.17422 0.81432 0.72766 0.67262 0.88930 0.92277 0.91143 0.16948 0.22410 0.19824 0.50936 0.26144 0.51302 0.27990 0.51571 0.27669 0.51556 0.26722 0.51639 0.27722 0.51118 0.26522 0.51426 0.28249 0.51600 0.27924 0.51420 0.28571 0.51634 0.25789 0.51121 0.25082 0.51482 0.27662 0.51490 0.27954 0.51303 0.25945 0.51088 0.24886 0.51139 0.28915 0.51360 0.28836 0.51562 0.26699 0.51485 0.26676 0.51548 0.26450 0.51207 0.26399 0.51028 0.24601 0.51562 0.28467</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1543 0.7069 -1.2292</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5791</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3204 -84.6098 -87.9877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5215 1.7224 2.1292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3477 3.3629 -0.0151 -0.5215 1.7224 2.1292</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.6398 -0.9192 6.7580 -6.5543 3.1833 -2.6074 0.0907 0.9187 -0.9440 -2.1087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2569.3205 -1473.0222 -358.3004 7.1357 -17.6298 5.5951 13.0442 -10.3230 4.1168 -665.8782 -484.4322 -315.4419 3.6602 -1.0339 2.0705</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="-2.077603"
                                 y3="0.160117"
                                 z3="-0.125223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.142191"
                                 y3="-1.004801"
                                 z3="0.313536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.185909"
                                 y3="0.924998"
                                 z3="0.250161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.156706"
                                 y3="-0.530651"
                                 z3="-0.253349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.263269"
                                 y3="1.431108"
                                 z3="-0.026864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.398657"
                                 y3="1.678362"
                                 z3="-0.321013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.400739"
                                 y3="-1.296614"
                                 z3="0.218629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.678434"
                                 y3="-0.578305"
                                 z3="-0.306206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690596"
                                 y3="0.924157"
                                 z3="0.095771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.442258"
                                 y3="2.140253"
                                 z3="-1.382513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.819606"
                                 y3="2.271038"
                                 z3="1.137367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.709371"
                                 y3="-2.1871"
                                 z3="-0.388694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.955631"
                                 y3="-1.297492"
                                 z3="0.177656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.066998"
                                 y3="-2.595079"
                                 z3="0.203171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.308965"
                                 y3="0.870708"
                                 z3="1.352086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.120545"
                                 y3="-0.535741"
                                 z3="-1.372421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.43349"
                                 y3="2.719567"
                                 z3="0.055472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.337684"
                                 y3="1.734796"
                                 z3="-1.425843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.389811"
                                 y3="-2.343596"
                                 z3="-0.143675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.410505"
                                 y3="-1.330345"
                                 z3="1.32652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6528"
                                 y3="-0.625147"
                                 z3="-1.417399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.576756"
                                 y3="1.414049"
                                 z3="-0.353582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.810984"
                                 y3="0.995101"
                                 z3="1.197608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.005857"
                                 y3="1.547088"
                                 z3="-2.204904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.518693"
                                 y3="2.26997"
                                 z3="-1.592257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.968739"
                                 y3="3.139455"
                                 z3="-1.372265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.205649"
                                 y3="3.178194"
                                 z3="1.298062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.857426"
                                 y3="2.587111"
                                 z3="0.929891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.819085"
                                 y3="1.673805"
                                 z3="2.065435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.801321"
                                 y3="-1.985787"
                                 z3="-1.481483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.972269"
                                 y3="-3.003026"
                                 z3="-0.248473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.865823"
                                 y3="-0.815158"
                                 z3="-0.225183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.023461"
                                 y3="-1.276144"
                                 z3="1.282493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.964916"
                                 y3="-2.357223"
                                 z3="-0.139335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.968217"
                                 y3="-2.805549"
                                 z3="1.282622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.796902"
                                 y3="-1.778446"
                                 z3="0.077566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.455756"
                                 y3="-3.499173"
                                 z3="-0.300461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.557094 0.000000 2.418562 2.343500 0.000000 2.342160 1.494426 1.540548 0.000000 1.512690 2.462557 1.559810 2.432309 0.000000 3.798392 3.749390 1.537711 2.535106 2.689519 0.000000 3.786709 2.561378 2.532266 1.535279 3.820691 3.023525 0.000000 4.816421 3.893990 2.963469 2.522732 4.433148 2.594339 1.556896 0.000000 4.834078 4.296342 2.509441 2.942609 3.988118 1.552945 2.571118 1.555354 0.000000 2.430099 3.585804 2.606414 3.311409 1.540360 3.067723 4.739024 5.052634 4.554635 0.000000 2.473193 3.445099 2.573140 3.699913 1.539619 3.582646 4.893143 5.516794 4.820885 2.551331 0.000000 2.390489 1.487498 3.699375 2.498877 3.663517 4.960466 3.291595 4.674170 5.410576 4.448034 4.713385 0.000000 6.214199 5.108024 4.376702 3.899441 5.892708 3.955060 2.555220 1.543562 2.557879 6.587065 6.856297 5.762326 0.000000 2.945819 2.499209 4.793178 3.855196 4.417752 6.203156 4.652626 6.110388 6.748810 5.251432 5.109579 1.536197 7.141547 0.000000 2.895356 2.588817 1.110104 2.136448 2.165057 2.153833 2.678429 3.234804 2.693205 3.486626 2.556920 4.056376 4.402107 4.972807 0.000000 2.621369 2.158001 2.184216 1.119667 2.755714 2.764287 2.179281 2.771538 3.300310 3.098936 4.235708 2.653921 4.206053 4.108989 3.071895 0.000000 4.348702 4.535597 2.194274 3.505633 2.989886 1.107728 4.019627 3.543537 2.192130 3.267007 3.457500 5.843820 4.744774 6.965749 2.522706 3.789424 0.000000 3.979373 4.084190 2.188915 2.810997 2.968893 1.107950 3.449306 2.898557 2.191532 2.809689 4.101961 5.073607 4.315046 6.387701 3.085742 2.576746 1.781361 0.000000 4.276900 2.900422 3.505452 2.195300 4.615286 4.025875 1.107950 2.191624 3.525277 5.446121 5.765090 3.112790 2.789447 4.477354 3.706383 2.527685 5.067265 4.275506 0.000000 4.061518 2.765568 2.782940 2.169679 4.075088 3.430281 1.108448 2.199774 2.869871 5.246158 4.841420 3.661914 2.792604 4.786386 2.461438 3.095105 4.244747 4.120182 1.785660 0.000000 4.966193 4.188345 3.356972 2.755799 4.636526 2.842727 2.166821 1.112476 2.165977 4.941474 5.909072 4.746206 2.166476 6.262825 3.924436 2.534232 3.852684 2.701654 2.484065 3.093493 0.000000 5.796229 5.344562 3.478724 3.935562 4.851070 2.194319 3.522807 2.186024 1.107787 5.174609 5.663751 6.396300 2.788946 7.779624 3.725987 4.096963 2.542693 2.503211 4.352779 3.879058 2.478653 0.000000 5.132773 4.517608 2.791700 3.387976 4.276561 2.183511 2.863415 2.180511 1.110662 5.104749 4.803541 5.751206 2.757989 6.959092 2.509868 4.023305 2.485105 3.098428 3.868548 2.717657 3.080339 1.779920 0.000000 2.719817 3.587934 2.799044 3.078493 2.196263 3.057444 4.444307 4.657935 4.398285 1.103911 3.515262 4.211616 6.195530 5.215810 3.852068 2.509978 3.526247 2.476763 5.012515 5.156489 4.327186 4.944232 5.142961 0.000000 2.607341 4.031245 3.538125 4.098038 2.174910 4.160732 5.600160 6.064383 5.638913 1.104324 2.817724 4.687114 7.601069 5.214682 4.315407 3.858228 4.305450 3.896890 6.217700 6.076193 5.929302 6.278648 6.149316 1.785097 0.000000 3.414843 4.477374 2.978137 3.998535 2.194380 2.973968 5.274854 5.316023 4.522544 1.105771 2.788616 5.467004 6.807215 6.306312 3.768532 3.833224 2.825853 2.701023 6.093934 5.737888 5.223965 4.967521 5.048644 1.797303 1.790743 0.000000 3.448889 4.297764 2.848056 4.244811 2.193413 3.413694 5.289834 5.636583 4.659067 2.884231 1.107113 5.646704 6.922852 6.163935 2.760701 4.762729 2.952867 3.996449 6.269385 5.212676 6.060261 5.358314 4.572671 3.869264 3.301954 2.681096 0.000000 2.758929 4.027873 3.533630 4.495052 2.189306 4.528226 5.806995 6.495656 5.851643 2.747652 1.104545 5.084269 7.878689 5.237092 3.626337 4.890926 4.381109 4.886192 6.595714 5.806807 6.796394 6.664989 5.893814 3.786410 2.564478 3.028556 1.792568 0.000000 2.675269 3.271432 2.806410 3.760337 2.178428 4.006123 4.754088 5.560968 4.977828 3.499702 1.103629 4.576174 6.763110 4.821689 2.383785 4.523617 3.963940 4.707222 5.596132 4.472266 6.116623 5.918971 4.759339 4.348930 3.771415 3.832624 1.796762 1.789341 0.000000 2.553561 2.149158 3.926874 2.731227 3.752411 5.001254 3.690329 4.840505 5.579679 4.142817 4.997926 1.114975 6.030670 2.193453 4.543345 2.409999 5.913255 4.868181 3.478661 4.316284 4.657751 6.461792 6.110366 3.692872 4.317217 5.193576 5.894693 5.276503 5.096426 0.000000 3.352973 2.082698 4.125456 2.717949 4.449195 5.248043 2.959932 4.382949 5.381250 5.287746 5.518540 1.108475 5.232077 2.181351 4.382826 2.923183 6.215153 5.400837 2.454640 3.309997 4.490192 6.341548 5.691149 4.953008 5.657002 6.244438 6.376027 6.015978 5.286210 1.800671 0.000000 7.012298 6.035098 5.015545 4.717788 6.530759 4.271776 3.526411 2.201666 2.803541 7.061569 7.488398 6.718791 1.106064 8.141330 5.108315 4.889979 4.934973 4.515707 3.798082 3.822621 2.520903 2.578283 3.086055 6.631450 8.118989 7.141210 7.424952 8.518111 7.491987 6.884727 6.234632 0.000000 6.423978 5.262742 4.542856 4.226862 6.082199 4.264966 2.830352 2.195459 2.833048 6.974820 6.837030 6.040536 1.107123 7.292402 4.290838 4.778024 4.917238 4.859448 3.179547 2.613889 3.097083 3.180161 2.576016 6.739927 7.977399 7.174072 6.869131 7.899093 6.591702 6.486234 5.503026 1.787504 0.000000 6.545933 5.302516 5.020516 4.225142 6.457401 4.785880 2.797862 2.201688 3.527977 7.142151 7.517411 5.682311 1.106164 7.044267 5.099986 4.429163 5.676254 5.030117 2.575144 3.119011 2.520949 3.797245 3.789070 6.649723 8.096857 7.488294 7.709844 8.493176 7.386804 5.932016 4.980439 1.788007 1.787108 0.000000 3.401528 2.741567 4.993142 4.159268 4.750880 6.461168 4.743073 6.274525 6.880515 5.821722 5.206931 2.181850 7.171809 1.104205 4.925404 4.662803 7.169925 6.818453 4.608702 4.620753 6.606066 7.957314 6.917465 5.912626 5.850461 6.810977 6.237954 5.405319 4.690193 3.110294 2.523302 8.222367 7.156999 7.091635 0.000000 2.599065 2.775194 4.816760 4.159028 4.090408 6.253177 5.221832 6.596787 7.027945 4.799206 4.629384 2.177655 7.768082 1.102463 5.049808 4.358115 6.898522 6.400553 5.222101 5.373803 6.720393 8.046660 7.253358 4.904975 4.561995 5.855448 5.724726 4.546115 4.447630 2.540860 3.095876 8.721375 7.928570 7.786388 1.787125 0.000000 3.914130 3.457089 5.756578 4.675919 5.402733 7.097367 5.357823 6.794100 7.582907 6.085075 6.167630 2.186133 7.746266 1.105515 5.999991 4.766650 7.918594 7.185957 4.983920 5.570581 6.842663 8.578974 7.855872 5.923990 5.985803 7.169756 7.225337 6.238158 5.919109 2.534227 2.533095 8.744043 7.961550 7.509752 1.795817 1.794487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8704809 0.5263114 0.3659698</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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 8515 NPrTT= 41979 LenC2= 8072 LenP2D= 26882.</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= 186 RedAO= T EigKep= 1.27D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37.</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">-599.814957610848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.930782115308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115824504461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.173503899697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242721784389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.175135519026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001631619330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.180938372193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005802853167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181156361377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217989183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181168560085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012198709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181170434843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001874757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133325658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037109185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133810965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133795175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133828596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133829450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133829669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133829652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.181133829664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-600.181133830</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">5.974698257576e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.424445217193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212567397570e+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=154626288.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124644 IEndB=      124644 NGot=   939524096 MDV=   788167317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167317 LenY=   788132280</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=  17391 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">8.47555845e-01 2.78117668e-01 -4.83617079e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035997217 0.022928903 -0.002442270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032615095 -0.036726626 -0.007928124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420068 -0.006505008 -0.000131903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003587861 0.000151335 0.013269725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041812 0.005068283 0.002675327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748222 0.008407972 0.000263876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672425 -0.001044765 -0.002829663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003579477 -0.002878297 -0.001058377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002253791 0.002579844 -0.001975021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075594 0.002374484 -0.004666233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307878 0.002328001 0.005569364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002759484 -0.004451300 0.006806239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553042 -0.001775853 -0.003394345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003695825 0.001255610 0.002832672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468242 -0.003144312 -0.007626132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001578793 0.001637871 0.001114480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304813 0.002001586 0.001125147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486763 -0.001743240 -0.001512999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001383595 -0.002487255 -0.002912744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084657 0.003166970 0.000611059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512120 0.000580557 0.003890021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798423 -0.000229181 -0.001084753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891320 -0.001148701 0.002251998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003435890 -0.003987986 -0.003868343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151310 0.000257192 0.001841750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270236 0.007686768 -0.000771642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004611013 0.007536396 0.000014639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004549743 0.001775945 -0.003122227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648623 -0.002643724 0.002095954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191453 0.004239656 -0.000467918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042797 0.002404734 0.002255616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006047397 0.003241581 -0.002665582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291923 0.001507574 0.007045805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159559 -0.006886771 -0.001867202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466228 -0.002235758 0.003085117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001465664 0.002760401 -0.001561201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003688766 -0.006002884 -0.004862111</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036726626</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007102815</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191052222052</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191176679249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124457197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191160485809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016193440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191181509632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021023823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191255533299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074023667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191255833121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256082772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256184473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256201982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256202812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256202922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191256202910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-600.191256203</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.970002037224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406603069950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203979602857e+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=154626288.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124644 IEndB=      124644 NGot=   939524096 MDV=   788167317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167317 LenY=   788132280</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="186">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.970002037224D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2172.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T22:14:21.000+01:00</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="37">O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.292025 -0.046158 -0.156231 -0.096895 0.368100 -0.498531 -0.509126 0.022802 -0.452011 -0.754612 -0.761244 -0.316447 -0.768974 -0.704134 0.229202 0.207080 0.207600 0.217222 0.206389 0.223595 0.203242 0.204759 0.200083 0.225770 0.237965 0.208557 0.205563 0.227521 0.240266 0.199462 0.198042 0.217385 0.218397 0.220014 0.223941 0.243716 0.199713</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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                               delimiter="|"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13265 0.85902 0.96551 0.96001 1.08787 0.89452 1.33345 0.37693 0.20986 0.47048 1.15999 0.83004 0.88361 0.88330 0.83382 0.80298 1.18413 0.06475 0.05328 0.35109 1.17431 0.81394 0.72195 0.60799 0.86308 0.85694 0.91061 0.03563 0.04796 0.10626 1.17437 0.81395 0.73277 0.55703 0.81786 0.87375 0.90092 -0.01203 0.05945 0.18784 1.17454 0.81384 0.74648 0.47998 0.83228 0.75591 0.89501 0.04665 -0.06201 -0.01884 1.17428 0.81418 0.72047 0.65148 0.85532 0.89856 0.90886 0.07982 0.18464 0.20358 1.17429 0.81413 0.72302 0.64148 0.85307 0.89560 0.91248 0.08794 0.19337 0.20663 1.17435 0.81417 0.72376 0.54017 0.85268 0.85410 0.89742 -0.00620 0.00148 0.12685 1.17432 0.81418 0.72204 0.64287 0.88085 0.86289 0.90567 0.14153 0.09951 0.19657 1.17425 0.81425 0.72756 0.68805 0.92718 0.90920 0.87688 0.24068 0.21245 0.16173 1.17425 0.81423 0.72842 0.69602 0.91470 0.90609 0.89061 0.22271 0.20634 0.18996 1.17434 0.81415 0.73885 0.61244 0.89698 0.83469 0.89747 0.08344 0.09100 0.17614 1.17426 0.81429 0.72394 0.71352 0.88500 0.90780 0.91107 0.17458 0.21760 0.22954 1.17424 0.81434 0.72594 0.68421 0.87471 0.92293 0.91392 0.15568 0.22129 0.20545 0.51421 0.25794 0.51243 0.27273 0.51426 0.28180 0.51442 0.27516 0.51477 0.28104 0.51027 0.27469 0.51640 0.28288 0.51474 0.28388 0.51264 0.29444 0.51167 0.26515 0.50913 0.25963 0.51013 0.28500 0.50950 0.28993 0.51020 0.26703 0.50933 0.25242 0.51068 0.29279 0.51361 0.28292 0.51103 0.27468 0.51035 0.27698 0.51111 0.27344 0.50943 0.27092 0.50859 0.24550 0.51028 0.29244</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.290309 -0.046972 -0.138662 -0.105907 0.336171 -0.491181 -0.502014 0.021227 -0.440426 -0.732224 -0.743334 -0.319502 -0.751603 -0.692705 0.227848 0.214839 0.203940 0.210424 0.204196 0.215043 0.200716 0.201385 0.192919 0.223181 0.231237 0.204867 0.200579 0.222769 0.238248 0.196533 0.203463 0.214286 0.212671 0.215451 0.219653 0.245910 0.197281</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.95715316e-01 1.43105702e-01 -3.43465490e-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">2.2767 0.3637 -0.8730</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4653</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2194 0.7433 1.6075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8013 4.4469 -0.6456 -0.2194 0.7433 1.6075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.2943 -3.4864 9.7840 -7.9358 2.7948 -0.2275 1.1880 0.7177 0.4679 -1.1726</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2600.5667 -1517.9286 -351.5088 11.2867 -10.0191 14.9925 26.9559 -0.0302 17.1243 -676.9022 -491.1055 -326.3640 6.4779 3.0590 3.7514</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">-600.1912562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.033E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.676E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8261436,3.3061351,-0.4799914,-0.163104,0.552645,1.1951492</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H23N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8957153 0.1431057 -0.3434655</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="-2.07760291"
                        y3="0.16011687"
                        z3="-0.12522341">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000140334 -0.000212582 0.000045047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012404 -0.000007307 -0.000161281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038338 -0.000060262 -0.000054441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008662 -0.000000879 0.000172531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000245495 0.000304145 -0.000021523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059514 0.000066383 -0.000025576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051200 -0.000031185 -0.000015343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027587 -0.000018596 0.000008772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038905 0.000022796 0.000006845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037936 -0.000049244 -0.000030272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000126752 -0.000057301 0.000046565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015325 0.000089022 0.000044700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031318 -0.000015905 0.000010063</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018630 -0.000006468 0.000010279</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004154 -0.000032160 0.000020462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004933 -0.000013694 0.000009561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006018 0.000024440 -0.000008562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020632 0.000009780 0.000006391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000163 0.000012611 -0.000002891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011706 -0.000000121 0.000008540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011942 -0.000014345 0.000003273</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.24" size="3">0.000012332 -0.000000878 0.000008463</array>
                     </property>
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                     </property>
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                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241935</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H23NO)]</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="-2.0776"
                        y3="0.16012"
                        z3="-0.12522"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.14219"
                        y3="-1.0048"
                        z3="0.31354"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.18591"
                        y3="0.9250"
                        z3="0.25016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.15671"
                        y3="-0.53065"
                        z3="-0.25335"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.26327"
                        y3="1.43111"
                        z3="-0.02686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39866"
                        y3="1.67836"
                        z3="-0.32101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40074"
                        y3="-1.29661"
                        z3="0.21863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.67843"
                        y3="-0.57831"
                        z3="-0.30621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6906"
                        y3="0.92416"
                        z3="0.09577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44226"
                        y3="2.14025"
                        z3="-1.38251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81961"
                        y3="2.27104"
                        z3="1.13737"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70937"
                        y3="-2.1871"
                        z3="-0.38869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.95563"
                        y3="-1.29749"
                        z3="0.17766"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0670"
                        y3="-2.59508"
                        z3="0.20317"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.30897"
                        y3="0.87071"
                        z3="1.35209"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12055"
                        y3="-0.53574"
                        z3="-1.37242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.43349"
                        y3="2.71957"
                        z3="0.05547"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.33768"
                        y3="1.7348"
                        z3="-1.42584"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.38981"
                        y3="-2.3436"
                        z3="-0.14368"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.41051"
                        y3="-1.33035"
                        z3="1.32652"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6528"
                        y3="-0.62515"
                        z3="-1.4174"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.57676"
                        y3="1.41405"
                        z3="-0.35358"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.81098"
                        y3="0.9951"
                        z3="1.19761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00586"
                        y3="1.54709"
                        z3="-2.2049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.51869"
                        y3="2.26997"
                        z3="-1.59226"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.96874"
                        y3="3.13945"
                        z3="-1.37227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20565"
                        y3="3.17819"
                        z3="1.29806"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.85743"
                        y3="2.58711"
                        z3="0.92989"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.81909"
                        y3="1.67381"
                        z3="2.06543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.80132"
                        y3="-1.98579"
                        z3="-1.48148"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.97227"
                        y3="-3.00303"
                        z3="-0.24847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.86582"
                        y3="-0.81516"
                        z3="-0.22518"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02346"
                        y3="-1.27614"
                        z3="1.28249"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.96492"
                        y3="-2.35722"
                        z3="-0.13934"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.96822"
                        y3="-2.80555"
                        z3="1.28262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7969"
                        y3="-1.77845"
                        z3="0.07757"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.45576"
                        y3="-3.49917"
                        z3="-0.30046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C12H23NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-1030.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=000241935-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=7GB</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">000241935</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000267 0.000059 0.007476 0.002242</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">-1.175829e-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">1005.4320113521</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-2.077603"
                                 y3="0.160117"
                                 z3="-0.125223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.142191"
                                 y3="-1.004801"
                                 z3="0.313536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.185909"
                                 y3="0.924998"
                                 z3="0.250161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.156706"
                                 y3="-0.530651"
                                 z3="-0.253349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.263269"
                                 y3="1.431108"
                                 z3="-0.026864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.398657"
                                 y3="1.678362"
                                 z3="-0.321013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.400739"
                                 y3="-1.296614"
                                 z3="0.218629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.678434"
                                 y3="-0.578305"
                                 z3="-0.306206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690596"
                                 y3="0.924157"
                                 z3="0.095771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.442258"
                                 y3="2.140253"
                                 z3="-1.382513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.819606"
                                 y3="2.271038"
                                 z3="1.137367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.709371"
                                 y3="-2.1871"
                                 z3="-0.388694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.955631"
                                 y3="-1.297492"
                                 z3="0.177656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.066998"
                                 y3="-2.595079"
                                 z3="0.203171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.308965"
                                 y3="0.870708"
                                 z3="1.352086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.120545"
                                 y3="-0.535741"
                                 z3="-1.372421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.43349"
                                 y3="2.719567"
                                 z3="0.055472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.337684"
                                 y3="1.734796"
                                 z3="-1.425843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.389811"
                                 y3="-2.343596"
                                 z3="-0.143675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.410505"
                                 y3="-1.330345"
                                 z3="1.32652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6528"
                                 y3="-0.625147"
                                 z3="-1.417399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.576756"
                                 y3="1.414049"
                                 z3="-0.353582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.810984"
                                 y3="0.995101"
                                 z3="1.197608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.005857"
                                 y3="1.547088"
                                 z3="-2.204904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.518693"
                                 y3="2.26997"
                                 z3="-1.592257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.968739"
                                 y3="3.139455"
                                 z3="-1.372265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.205649"
                                 y3="3.178194"
                                 z3="1.298062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.857426"
                                 y3="2.587111"
                                 z3="0.929891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.819085"
                                 y3="1.673805"
                                 z3="2.065435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.801321"
                                 y3="-1.985787"
                                 z3="-1.481483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.972269"
                                 y3="-3.003026"
                                 z3="-0.248473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.865823"
                                 y3="-0.815158"
                                 z3="-0.225183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.023461"
                                 y3="-1.276144"
                                 z3="1.282493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.964916"
                                 y3="-2.357223"
                                 z3="-0.139335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.968217"
                                 y3="-2.805549"
                                 z3="1.282622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.796902"
                                 y3="-1.778446"
                                 z3="0.077566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.455756"
                                 y3="-3.499173"
                                 z3="-0.300461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.557093 0.000000 2.418562 2.343500 0.000000 2.342160 1.494426 1.540548 0.000000 1.512690 2.462557 1.559810 2.432308 0.000000 3.798392 3.749390 1.537711 2.535105 2.689518 0.000000 3.786709 2.561378 2.532265 1.535279 3.820690 3.023524 0.000000 4.816421 3.893990 2.963468 2.522732 4.433147 2.594339 1.556896 0.000000 4.834079 4.296342 2.509441 2.942609 3.988118 1.552946 2.571118 1.555354 0.000000 2.430099 3.585804 2.606415 3.311408 1.540360 3.067723 4.739023 5.052633 4.554634 0.000000 2.473193 3.445099 2.573140 3.699914 1.539619 3.582646 4.893142 5.516795 4.820885 2.551331 0.000000 2.390489 1.487498 3.699375 2.498877 3.663517 4.960465 3.291594 4.674169 5.410576 4.448034 4.713386 0.000000 6.214199 5.108025 4.376702 3.899441 5.892708 3.955059 2.555221 1.543562 2.557879 6.587065 6.856297 5.762326 0.000000 2.945819 2.499209 4.793178 3.855197 4.417752 6.203156 4.652626 6.110387 6.748811 5.251432 5.109580 1.536197 7.141548 0.000000 2.895356 2.588817 1.110103 2.136448 2.165057 2.153832 2.678429 3.234804 2.693204 3.486626 2.556921 4.056376 4.402107 4.972807 0.000000 2.621369 2.158002 2.184217 1.119668 2.755714 2.764287 2.179281 2.771538 3.300311 3.098935 4.235709 2.653921 4.206054 4.108989 3.071895 0.000000 4.348702 4.535598 2.194274 3.505633 2.989885 1.107728 4.019627 3.543537 2.192131 3.267007 3.457500 5.843821 4.744775 6.965750 2.522706 3.789424 0.000000 3.979373 4.084190 2.188915 2.810997 2.968893 1.107949 3.449306 2.898557 2.191533 2.809689 4.101961 5.073607 4.315046 6.387701 3.085741 2.576746 1.781361 0.000000 4.276901 2.900422 3.505452 2.195301 4.615286 4.025875 1.107951 2.191624 3.525278 5.446121 5.765091 3.112789 2.789448 4.477353 3.706384 2.527685 5.067266 4.275506 0.000000 4.061518 2.765569 2.782940 2.169679 4.075088 3.430280 1.108447 2.199773 2.869870 5.246157 4.841421 3.661914 2.792603 4.786387 2.461438 3.095105 4.244747 4.120181 1.785659 0.000000 4.966193 4.188345 3.356971 2.755799 4.636525 2.842726 2.166821 1.112475 2.165977 4.941473 5.909072 4.746206 2.166476 6.262824 3.924435 2.534232 3.852684 2.701654 2.484065 3.093492 0.000000 5.796229 5.344562 3.478724 3.935562 4.851070 2.194319 3.522807 2.186024 1.107787 5.174608 5.663752 6.396299 2.788945 7.779624 3.725987 4.096963 2.542694 2.503211 4.352779 3.879057 2.478653 0.000000 5.132773 4.517608 2.791700 3.387977 4.276561 2.183512 2.863416 2.180512 1.110662 5.104749 4.803541 5.751206 2.757989 6.959093 2.509868 4.023306 2.485105 3.098428 3.868549 2.717657 3.080339 1.779920 0.000000 2.719816 3.587933 2.799044 3.078493 2.196263 3.057444 4.444306 4.657934 4.398285 1.103910 3.515262 4.211616 6.195530 5.215810 3.852068 2.509977 3.526247 2.476763 5.012516 5.156489 4.327186 4.944232 5.142961 0.000000 2.607341 4.031244 3.538125 4.098038 2.174910 4.160732 5.600159 6.064382 5.638913 1.104324 2.817724 4.687114 7.601069 5.214681 4.315407 3.858227 4.305450 3.896890 6.217699 6.076193 5.929302 6.278648 6.149317 1.785096 0.000000 3.414842 4.477373 2.978137 3.998534 2.194379 2.973968 5.274853 5.316022 4.522544 1.105771 2.788615 5.467004 6.807215 6.306312 3.768531 3.833224 2.825853 2.701023 6.093935 5.737888 5.223965 4.967521 5.048644 1.797303 1.790742 0.000000 3.448889 4.297763 2.848056 4.244811 2.193413 3.413694 5.289834 5.636582 4.659068 2.884231 1.107113 5.646704 6.922852 6.163934 2.760700 4.762729 2.952867 3.996448 6.269385 5.212676 6.060261 5.358314 4.572672 3.869263 3.301954 2.681096 0.000000 2.758929 4.027872 3.533630 4.495052 2.189306 4.528226 5.806994 6.495655 5.851643 2.747653 1.104545 5.084269 7.878689 5.237092 3.626337 4.890926 4.381109 4.886192 6.595714 5.806807 6.796393 6.664989 5.893814 3.786409 2.564478 3.028555 1.792567 0.000000 2.675269 3.271432 2.806409 3.760337 2.178428 4.006123 4.754088 5.560967 4.977828 3.499703 1.103629 4.576175 6.763110 4.821689 2.383784 4.523617 3.963939 4.707221 5.596132 4.472266 6.116622 5.918971 4.759338 4.348930 3.771415 3.832623 1.796761 1.789341 0.000000 2.553562 2.149158 3.926874 2.731227 3.752411 5.001254 3.690329 4.840505 5.579679 4.142816 4.997926 1.114975 6.030671 2.193453 4.543345 2.409999 5.913255 4.868181 3.478661 4.316284 4.657751 6.461792 6.110367 3.692872 4.317217 5.193576 5.894692 5.276502 5.096426 0.000000 3.352973 2.082698 4.125456 2.717949 4.449195 5.248042 2.959931 4.382948 5.381250 5.287746 5.518540 1.108475 5.232077 2.181351 4.382826 2.923183 6.215153 5.400837 2.454639 3.309996 4.490192 6.341548 5.691149 4.953008 5.657002 6.244437 6.376027 6.015978 5.286210 1.800671 0.000000 7.012298 6.035099 5.015545 4.717788 6.530759 4.271775 3.526411 2.201666 2.803541 7.061569 7.488398 6.718790 1.106063 8.141330 5.108314 4.889979 4.934973 4.515708 3.798082 3.822620 2.520903 2.578283 3.086055 6.631450 8.118989 7.141210 7.424952 8.518110 7.491987 6.884727 6.234631 0.000000 6.423978 5.262743 4.542856 4.226862 6.082199 4.264966 2.830353 2.195459 2.833048 6.974820 6.837031 6.040536 1.107123 7.292403 4.290839 4.778025 4.917239 4.859449 3.179547 2.613889 3.097083 3.180161 2.576016 6.739927 7.977399 7.174072 6.869131 7.899093 6.591702 6.486235 5.503026 1.787503 0.000000 6.545933 5.302516 5.020515 4.225142 6.457400 4.785879 2.797862 2.201688 3.527977 7.142150 7.517411 5.682311 1.106164 7.044267 5.099986 4.429163 5.676254 5.030116 2.575145 3.119010 2.520949 3.797244 3.789070 6.649722 8.096856 7.488293 7.709844 8.493176 7.386803 5.932016 4.980439 1.788007 1.787108 0.000000 3.401528 2.741567 4.993142 4.159268 4.750880 6.461168 4.743073 6.274525 6.880515 5.821722 5.206932 2.181850 7.171810 1.104205 4.925405 4.662803 7.169925 6.818453 4.608702 4.620753 6.606065 7.957314 6.917466 5.912626 5.850461 6.810977 6.237954 5.405319 4.690193 3.110295 2.523303 8.222367 7.156999 7.091635 0.000000 2.599065 2.775193 4.816761 4.159028 4.090408 6.253177 5.221832 6.596787 7.027946 4.799206 4.629384 2.177655 7.768082 1.102464 5.049808 4.358115 6.898522 6.400553 5.222101 5.373804 6.720392 8.046661 7.253359 4.904975 4.561995 5.855448 5.724726 4.546115 4.447631 2.540860 3.095876 8.721375 7.928571 7.786389 1.787126 0.000000 3.914130 3.457089 5.756579 4.675920 5.402733 7.097367 5.357823 6.794100 7.582908 6.085075 6.167631 2.186134 7.746267 1.105515 5.999991 4.766650 7.918595 7.185957 4.983920 5.570581 6.842663 8.578974 7.855873 5.923990 5.985803 7.169756 7.225336 6.238158 5.919109 2.534227 2.533095 8.744043 7.961551 7.509753 1.795817 1.794488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H23NO</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="-2.069229"
                                 y3="-0.149844"
                                 z3="0.081887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.122298"
                                 y3="1.01881"
                                 z3="-0.320737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.188039"
                                 y3="-0.924105"
                                 z3="-0.311437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.170991"
                                 y3="0.51637"
                                 z3="0.234483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.266287"
                                 y3="-1.424816"
                                 z3="-0.052141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.392631"
                                 y3="-1.704964"
                                 z3="0.239719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.42297"
                                 y3="1.284404"
                                 z3="-0.212454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.692927"
                                 y3="0.539346"
                                 z3="0.293534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.692287"
                                 y3="-0.950739"
                                 z3="-0.152302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.454677"
                                 y3="-2.171711"
                                 z3="1.281787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.827708"
                                 y3="-2.225136"
                                 z3="-1.241561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.680221"
                                 y3="2.185171"
                                 z3="0.414773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.977669"
                                 y3="1.26067"
                                 z3="-0.16659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.032785"
                                 y3="2.622742"
                                 z3="-0.167468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.313984"
                                 y3="-0.838679"
                                 z3="-1.411059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.132439"
                                 y3="0.488997"
                                 z3="1.353152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.418805"
                                 y3="-2.734965"
                                 z3="-0.167067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.32874"
                                 y3="-1.793188"
                                 z3="1.3423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.420784"
                                 y3="2.320376"
                                 z3="0.180372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.435457"
                                 y3="1.350494"
                                 z3="-1.318859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.665299"
                                 y3="0.55384"
                                 z3="1.405571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.57297"
                                 y3="-1.461688"
                                 z3="0.284186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.814425"
                                 y3="-0.990466"
                                 z3="-1.255513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.014688"
                                 y3="-1.606923"
                                 z3="2.12205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.532703"
                                 y3="-2.29765"
                                 z3="1.48558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.990252"
                                 y3="-3.174481"
                                 z3="1.24315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.221686"
                                 y3="-3.132781"
                                 z3="-1.427613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.868812"
                                 y3="-2.53763"
                                 z3="-1.045426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.819729"
                                 y3="-1.600994"
                                 z3="-2.151715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.77638"
                                 y3="1.952774"
                                 z3="1.501012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.935418"
                                 y3="2.998068"
                                 z3="0.299946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.882553"
                                 y3="0.758419"
                                 z3="0.223671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.047709"
                                 y3="1.271086"
                                 z3="-1.271447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.99591"
                                 y3="2.310528"
                                 z3="0.181355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.92974"
                                 y3="2.863839"
                                 z3="-1.240093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.770364"
                                 y3="1.809501"
                                 z3="-0.067258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.414393"
                                 y3="3.515214"
                                 z3="0.361713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8704809 0.5263114 0.3659698</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= 8515 NPrTT= 41979 LenC2= 8072 LenP2D= 26882.</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= 186 RedAO= T EigKep= 1.27D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 183 183 183 184 184 MxSgAt= 37 MxSgA2= 37.</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">-599.839337884737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.945606409576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106268524840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.173252303565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227645893989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.174758817989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001506514424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.190496347532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015737529544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191204035702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000707688170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191225424243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021388541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191229511978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004087735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191259501817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029989840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260053776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260020027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260091426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260094979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260095442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260095472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.191260095460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-600.191260095</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">5.970001910205e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406603091492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203979629024e+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=154626604.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124960 IEndB=      124960 NGot=   939524096 MDV=   788167001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167001 LenY=   788131964</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=  17391 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523536 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=154512316.</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= 17391 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.32D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 3.12D+01 1.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 3.37D-02 1.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 7.82D-06 2.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 4.37D-10 1.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 2.40D-14 1.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 114 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 138.11 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">153.856 1.788 147.839 -0.315 0.442 112.626</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">221.866 4.060 229.289 -1.739 -0.087 200.699</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">PT2351.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-18T22:24:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.75702 -14.02196 -9.94741 -9.92003 -9.91171 -9.90387 -9.89674 -9.89475 -9.89316 -9.89228 -9.88274 -9.87888 -9.87527 -9.86967 -0.93045 -0.78206 -0.75870 -0.70723 -0.67821 -0.67063 -0.62447 -0.61572 -0.60725 -0.55482 -0.53202 -0.51271 -0.50077 -0.47977 -0.43153 -0.42352 -0.40914 -0.39964 -0.39272 -0.37975 -0.37501 -0.37137 -0.35798 -0.35271 -0.34200 -0.33761 -0.32860 -0.32237 -0.31894 -0.30858 -0.30577 -0.30234 -0.29570 -0.29264 -0.28173 -0.27802 -0.26927 -0.25997 -0.25386 -0.22793 -0.15132</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">0.00996 0.07307 0.07694 0.08492 0.09540 0.10379 0.10724 0.11307 0.12049 0.12397 0.12937 0.13300 0.13654 0.14111 0.15119 0.15531 0.15915 0.16505 0.16752 0.17386 0.17610 0.18261 0.18623 0.18811 0.19585 0.19687 0.19819 0.20320 0.21017 0.21207 0.22200 0.22800 0.23214 0.23349 0.24132 0.25253 0.25899 0.26353 0.27395 0.28423 0.29108 0.29776 0.30616 0.31282 0.31917 0.33056 0.33263 0.34104 0.35653 0.35936 0.36635 0.38482 0.39014 0.39633 0.40179 0.40686 0.42337 0.43890 0.45536 0.46200 0.47287 0.48781 0.50239 0.51163 0.51604 0.53268 0.53678 0.56195 0.58081 0.61358 0.63654 0.66898 0.71298 0.71906 0.76434 0.78978 0.81103 0.83402 0.85639 0.87273 0.90662 0.92426 0.93092 0.93577 0.95598 0.97636 1.00751 1.01055 1.02455 1.04439 1.04607 1.06141 1.07518 1.08415 1.08711 1.10563 1.11767 1.12206 1.12767 1.14077 1.15654 1.16298 1.17483 1.18808 1.20958 1.22797 1.24518 1.25739 1.27716 1.28945 1.34327 1.34784 1.44267 1.48771 1.50680 1.62597 1.83600 22.45150 22.55102 22.55870 22.60578 22.61550 22.65148 22.65448 22.65882 22.67253 22.68996 22.70964 22.72753 31.55726 41.57242</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.290317 -0.047011 -0.138651 -0.105893 0.336284 -0.491131 -0.502038 0.021223 -0.440502 -0.732247 -0.743344 -0.319548 -0.751585 -0.692691 0.227829 0.214827 0.203932 0.210418 0.204201 0.215043 0.200724 0.201396 0.192942 0.223178 0.231240 0.204867 0.200580 0.222767 0.238246 0.196540 0.203475 0.214285 0.212670 0.215450 0.219653 0.245909 0.197279</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.290317 -0.047011 0.089178 0.108934 0.336284 -0.076782 -0.082794 0.221947 -0.046164 -0.072962 -0.081750 0.080467 -0.109180 -0.029850</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.93615283e-01 -1.61357596e-01 3.40863225e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53855811e+02 1.78809570e+00 1.47839009e+02 -3.15048700e-01 4.41801442e-01 1.12625509e+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">-10.3653 -0.0006 -0.0005 0.0007 13.5292 18.8659 50.7168 80.7017 87.5285</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">50.6918 80.6916 87.5199 113.2391 165.1588 186.3574 197.6957 203.5940 208.3666 226.3414 248.4825 261.1593 280.1020 302.8435 313.8141 353.2224 380.0160 413.1346 424.0749 473.3178 479.9657 498.9251 531.8005 552.8047 591.0160 748.0516 760.5574 783.6525 812.5682 828.4933 837.9499 880.1460 894.3601 912.9046 919.3093 932.5336 961.7240 990.4120 994.8007 1012.3193 1018.7231 1057.2620 1084.4284 1092.2247 1096.4671 1119.5259 1123.8268 1132.2377 1159.2888 1169.4357 1176.1160 1192.8881 1226.8473 1243.8827 1262.2395 1264.3706 1277.6333 1280.2665 1304.8600 1312.9786 1328.0185 1333.7230 1348.9117 1352.0875 1360.7902 1363.4977 1370.7386 1385.7909 1386.5658 1389.8090 1442.2981 1450.9994 1458.4812 1463.2251 1464.0118 1467.2866 1469.1684 1472.8371 1474.8984 1478.0949 1482.8666 1490.0405 2863.7162 2910.0480 2943.9240 2961.9955 2966.7488 2971.5490 2975.3952 2976.0020 2978.9290 2983.4843 2991.4132 3014.9492 3023.4839 3034.7355 3040.8192 3062.1258 3065.7884 3070.5229 3079.6621 3086.2005 3087.6772 3094.4721 3107.1437</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.2684 3.0424 2.4055 2.8068 1.9559 1.7435 2.0389 1.0770 1.2110 1.3959 1.3363 1.7353 2.2526 2.9464 2.5012 2.8359 2.8784 3.2413 1.9319 3.1157 3.1672 3.0120 2.9283 3.8084 2.8950 3.0378 3.0427 2.2842 1.4164 2.7345 2.0574 2.3159 1.8887 1.6996 1.5076 1.8187 1.3948 1.3313 2.4783 2.3259 1.8189 1.3058 2.2989 2.2275 1.8546 2.1467 2.2541 2.1615 2.2563 2.6492 2.1259 2.5024 1.3738 1.5961 2.3208 1.2521 1.3198 1.2932 1.2778 1.3484 1.3803 1.3831 1.5449 1.6799 1.4477 1.4169 1.2394 1.2380 1.2251 1.2315 1.0809 1.0547 1.0877 1.0427 1.0600 1.0645 1.0723 1.0665 1.0703 1.0607 1.0509 1.0508 1.0797 1.0656 1.0814 1.0609 1.0382 1.0723 1.0541 1.0453 1.0639 1.0378 1.0364 1.0916 1.0987 1.1029 1.1026 1.0991 1.0993 1.0980 1.0987 1.0995 1.1001 1.1001 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0049 0.0117 0.0109 0.0212 0.0314 0.0357 0.0470 0.0263 0.0310 0.0421 0.0486 0.0697 0.1041 0.1592 0.1451 0.2085 0.2449 0.3259 0.2047 0.4113 0.4299 0.4417 0.4879 0.6857 0.5958 1.0015 1.0370 0.8265 0.5510 1.1059 0.8511 1.0570 0.8901 0.8346 0.7507 0.9319 0.7601 0.7694 1.4451 1.4043 1.1122 0.8600 1.5928 1.5656 1.3137 1.5852 1.6773 1.6326 1.7866 2.1346 1.7326 2.0980 1.2183 1.4550 2.1786 1.1793 1.2694 1.2488 1.2819 1.3695 1.4343 1.4496 1.6562 1.8094 1.5795 1.5520 1.3721 1.4008 1.3877 1.4015 1.3248 1.3083 1.3632 1.3153 1.3386 1.3503 1.3637 1.3630 1.3717 1.3654 1.3615 1.3745 5.2169 5.3165 5.5221 5.4840 5.3838 5.5786 5.4983 5.4544 5.5625 5.4425 5.4640 5.8464 5.9174 5.9845 6.0071 6.0723 6.0878 6.0992 6.1393 6.1702 6.1793 6.2064 6.2574</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.7657 0.8252 0.0727 0.1949 0.2676 0.5473 0.4239 0.1051 0.0415 0.2115 0.2574 0.3605 0.1027 1.0956 0.2494 0.7692 2.7573 3.4321 1.4716 2.1565 0.1461 2.8387 4.7457 4.4339 0.9560 5.8828 9.1079 13.0650 13.8886 29.7634 2.3576 1.8553 1.3974 0.9868 0.9028 11.7921 3.5974 0.4739 3.7925 2.8548 5.7024 0.9044 4.9470 0.7093 1.6988 3.1128 12.2238 15.4636 12.8880 8.2308 10.0914 12.1992 1.9539 5.2362 16.0551 0.3165 11.2599 0.6439 0.2319 5.1926 14.4539 1.5253 4.7982 2.6530 5.0842 5.4489 30.2835 18.8310 15.2878 18.3903 3.0740 0.3639 1.6524 13.1554 1.3025 16.1632 0.3659 17.5614 10.5823 5.9954 14.1320 9.2801 38.0585 65.6936 13.7398 31.1347 42.3859 13.0940 51.8520 30.7985 20.7011 34.7787 38.7543 24.3971 44.2237 6.3095 64.1372 70.7019 40.8489 11.6280 46.4504 37.6192 29.6541 37.2754 26.5789</array>
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                        <array dataType="xsd:double" id="a1.64" size="3">0.000037458 0.000021035 -0.000007432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000022763 0.000009483 -0.000010882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000028689 -0.000043391 -0.000050484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000004555 -0.000006486 0.000020132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000022120 0.000009221 0.000008471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000000243 -0.000016436 -0.000023460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000005722 0.000026880 -0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000008158 -0.000012672 -0.000027312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000014533 -0.000026819 -0.000007518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000048355 0.000009595 -0.000030633</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.142191"
                        y3="-1.004801"
                        z3="0.313536"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.185909"
                        y3="0.924998"
                        z3="0.250161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.156706"
                        y3="-0.530651"
                        z3="-0.253349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.263269"
                        y3="1.431108"
                        z3="-0.026864"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.398657"
                        y3="1.678362"
                        z3="-0.321013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.400739"
                        y3="-1.296614"
                        z3="0.218629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.678434"
                        y3="-0.578305"
                        z3="-0.306206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.690596"
                        y3="0.924157"
                        z3="0.095771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.442258"
                        y3="2.140253"
                        z3="-1.382513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.819606"
                        y3="2.271038"
                        z3="1.137367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.709371"
                        y3="-2.1871"
                        z3="-0.388694"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.955631"
                        y3="-1.297492"
                        z3="0.177656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.066998"
                        y3="-2.595079"
                        z3="0.203171"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.308965"
                        y3="0.870708"
                        z3="1.352086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.120545"
                        y3="-0.535741"
                        z3="-1.372421"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.43349"
                        y3="2.719567"
                        z3="0.055472"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.337684"
                        y3="1.734796"
                        z3="-1.425843"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.389811"
                        y3="-2.343596"
                        z3="-0.143675"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.410505"
                        y3="-1.330345"
                        z3="1.32652"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6528"
                        y3="-0.625147"
                        z3="-1.417399"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.576756"
                        y3="1.414049"
                        z3="-0.353582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.810984"
                        y3="0.995101"
                        z3="1.197608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.005857"
                        y3="1.547088"
                        z3="-2.204904"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.518693"
                        y3="2.26997"
                        z3="-1.592257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.968739"
                        y3="3.139455"
                        z3="-1.372265"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.205649"
                        y3="3.178194"
                        z3="1.298062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.857426"
                        y3="2.587111"
                        z3="0.929891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.819085"
                        y3="1.673805"
                        z3="2.065435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.801321"
                        y3="-1.985787"
                        z3="-1.481483"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.972269"
                        y3="-3.003026"
                        z3="-0.248473"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.865823"
                        y3="-0.815158"
                        z3="-0.225183"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.023461"
                        y3="-1.276144"
                        z3="1.282493"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.964916"
                        y3="-2.357223"
                        z3="-0.139335"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.968217"
                        y3="-2.805549"
                        z3="1.282622"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.796902"
                        y3="-1.778446"
                        z3="0.077566"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.455756"
                        y3="-3.499173"
                        z3="-0.300461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23NO/c1-5-13-11-8-9(2)6-7-10(11)12(3,4)14-13/h9-11H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,12,9,6,7,8,3,4,5,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s2;s8;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
