<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.46096"
                        y3="0.2736"
                        z3="0.11874"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.03771"
                        y3="-0.67842"
                        z3="0.27298"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.62873"
                        y3="-0.47199"
                        z3="0.23588"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1092"
                        y3="0.84806"
                        z3="0.0992"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.89644"
                        y3="0.37443"
                        z3="0.15684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03529"
                        y3="1.96302"
                        z3="-0.00433"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56459"
                        y3="-2.0829"
                        z3="0.39167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.38458"
                        y3="1.69446"
                        z3="0.0273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.27385"
                        y3="-1.57232"
                        z3="0.33811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28513"
                        y3="1.03746"
                        z3="0.06643"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15116"
                        y3="-0.05618"
                        z3="0.16623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.36712"
                        y3="0.16039"
                        z3="0.17755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63357"
                        y3="-1.37803"
                        z3="0.30472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.53406"
                        y3="3.34972"
                        z3="-0.14108"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.74928"
                        y3="-2.70797"
                        z3="-0.98075"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.48526"
                        y3="-0.78881"
                        z3="0.21679"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.77233"
                        y3="-0.00348"
                        z3="0.12421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.85757"
                        y3="-2.68888"
                        z3="1.01244"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.52174"
                        y3="-2.07693"
                        z3="0.96575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.11026"
                        y3="2.51399"
                        z3="-0.04968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.11763"
                        y3="-2.59004"
                        z3="0.44797"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.71718"
                        y3="2.03662"
                        z3="-0.03679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.73099"
                        y3="-0.20864"
                        z3="1.15419"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93114"
                        y3="1.09396"
                        z3="-0.01045"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71508"
                        y3="-0.55179"
                        z3="-0.59195"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.31192"
                        y3="-2.2299"
                        z3="0.38407"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.09924"
                        y3="3.64855"
                        z3="0.71476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.08536"
                        y3="3.47979"
                        z3="-1.04781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33489"
                        y3="4.10484"
                        z3="-0.20702"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4865"
                        y3="-2.1793"
                        z3="-1.60027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.10561"
                        y3="-3.74792"
                        z3="-0.8912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.81555"
                        y3="-2.74658"
                        z3="-1.56095"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.35668"
                        y3="-1.29837"
                        z3="1.1867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.33878"
                        y3="-1.48305"
                        z3="-0.62785"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.64846"
                        y3="-0.66542"
                        z3="0.18339"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.84546"
                        y3="0.55684"
                        z3="-0.8202"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.86232"
                        y3="0.73587"
                        z3="0.93448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14354.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=000200152.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">000200152</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 12 12 12 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 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</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 0 0 0 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 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 16 3 5 7 4 9 6 10 8 12 8 14 15 18 19 20 13 21 11 22 13 23 24 25 26 27 28 29 30 31 32 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3515 1.479 1.4245 1.3636 1.5047 1.4252 1.4268 1.4531 1.4075 1.4217 1.4863 1.3761 1.4808 1.5193 1.1191 1.1161 1.0973 1.3739 1.0959 1.3986 1.0935 1.4263 1.1056 1.1068 1.1047 1.0919 1.1058 1.1058 1.1027 1.0985 1.103 1.1 1.5106 1.1031 1.1031 1.0997 1.1006 1.1006</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">11 3 3 5 2 2 4 3 3 6 2 2 8 4 4 8 2 2 2 15 15 18 5 5 6 3 3 13 4 4 11 1 1 10 5 5 5 23 23 24 9 9 11 6 6 6 27 27 28 7 7 7 30 30 31 1 1 1 17 17 33 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 5 7 7 4 9 9 6 10 10 8 12 12 8 14 14 15 18 19 18 19 19 6 20 20 13 21 21 11 22 22 10 13 13 23 24 25 24 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">119.576 120.5821 118.924 120.4563 119.8209 120.8013 119.3776 119.0263 119.2084 121.7653 119.863 120.7138 119.4204 118.2621 120.623 121.1148 110.8125 109.1435 109.6246 110.7983 111.2584 105.0325 122.4326 117.498 120.0694 121.0136 119.8248 119.1614 120.4338 121.1026 118.4637 114.0044 125.5368 120.4587 112.7065 112.3585 113.2529 105.2997 107.2449 105.3639 119.5078 120.1827 120.3095 112.0512 112.0533 113.6395 106.3814 106.0908 106.0951 113.1416 110.7229 112.8127 106.423 106.8035 106.4974 102.2734 108.0212 108.0202 113.1624 113.1662 111.5328 111.2601 111.9558 111.9498 107.4404 107.4341 106.5175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 16 11 11 11 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 2 2 12 12 2 2 2 8 8 8 4 4 14 14 4 4 4 8 8 8 2 2 2 18 18 18 19 19 19 3 3 21 21 4 4 22 22 1 1 10 10 1 1 1 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 11 16 16 16 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">10 13 17 33 34 4 9 4 9 8 12 8 12 15 18 19 15 18 19 6 10 6 10 13 21 13 21 8 14 8 14 11 22 11 22 6 20 6 20 23 24 25 23 24 25 5 20 5 20 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 1 13 1 13 9 26 9 26 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">179.861 -0.1118 -179.9492 -60.3401 60.4377 1.0785 -179.1128 178.8559 -1.3355 -1.4078 179.2053 -179.1509 1.4621 -88.913 33.3666 147.9021 88.8672 -148.8532 -34.3177 -0.1908 179.8852 179.9978 0.0739 -179.9077 -0.083 -0.0982 179.7265 -0.3308 179.7114 179.5911 -0.3667 0.0247 -179.962 -179.8971 0.1162 0.877 -179.1794 -179.7281 0.2155 65.9783 -175.2445 -55.9987 -113.4113 5.3659 124.6116 0.006 -179.9363 179.9636 0.0213 -59.5646 59.9342 -179.8116 120.4788 -120.0224 0.2318 -62.3928 178.2385 58.9957 176.2977 56.929 -62.3138 59.8439 -59.5248 -178.7676 0.0225 179.9999 -179.8033 0.1741 179.9241 -0.1017 -0.0888 179.8854 -179.9509 0.0717 0.078 -179.8994 179.9763 -59.7854 59.75 64.0359 -175.7258 -56.1903 -64.0828 56.1555 175.691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">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= 10153 NPrTT= 51138 LenC2= 9141 LenP2D= 29646.</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= 210 RedAO= T EigKep= 3.37D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 200</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00309 0.00517 0.00628 0.00648 0.00849 0.01020 0.01220 0.01516 0.01574 0.01628 0.01675 0.01861 0.01905 0.01940 0.02015 0.02044 0.02048 0.02065 0.02139 0.02174 0.02332 0.02373 0.04576 0.05307 0.05486 0.05525 0.05663 0.05788 0.05864 0.05872 0.07160 0.07278 0.07376 0.07440 0.09401 0.11038 0.12382 0.13438 0.14053 0.15853 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16029 0.16054 0.16116 0.16229 0.16739 0.22164 0.22545 0.22904 0.23542 0.23638 0.24612 0.24848 0.24997 0.25066 0.25155 0.26560 0.27844 0.30184 0.31323 0.31867 0.32210 0.32542 0.32828 0.32933 0.33024 0.33052 0.33071 0.33208 0.33340 0.33364 0.33402 0.33446 0.33619 0.33637 0.33719 0.33765 0.33841 0.34010 0.34109 0.34355 0.34568 0.34662 0.35367 0.36081 0.37327 0.38297 0.40177 0.41037 0.41988 0.43578 0.45150 0.48684 0.48796 0.49696 0.55089 0.58553</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.02675441D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114559 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">2.60539 2.82574 2.67322 2.59731 2.84488 2.73741 2.69260 2.73482 2.68242 2.68333 2.85280 2.64382 2.84782 2.91291 2.08063 2.07642 2.06453 2.64041 2.06203 2.65714 2.06423 2.70885 2.09141 2.07884 2.08636 2.06572 2.09015 2.09023 2.08012 2.08553 2.08566 2.08381 2.87806 2.09336 2.09353 2.08737 2.08353 2.08352 2.08616 2.11692 2.07661 2.08922 2.08747 2.12311 2.07261 2.07913 2.08228 2.12178 2.08261 2.10679 2.09374 2.05595 2.12009 2.10714 1.96239 1.88317 1.88205 1.94892 1.92744 1.85532 2.14407 2.04758 2.09153 2.11082 2.11719 2.05516 2.11697 2.10506 2.06115 2.02797 2.17640 2.07881 1.95304 1.91068 1.96762 1.87073 1.87965 1.87812 2.10485 2.07392 2.10442 1.94044 1.94122 1.94534 1.86401 1.88490 1.88467 1.94665 1.90640 1.95582 1.88165 1.88424 1.88668 1.86101 1.89524 1.89624 1.94880 1.94818 1.91235 1.91316 1.93678 1.93715 1.88985 1.88981 1.89583 3.13626 -0.00750 3.14034 -1.04057 1.03825 0.02409 -3.11942 3.13372 -0.00978 -0.01746 3.13327 -3.12687 0.02386 -1.43537 0.72149 2.71886 1.67479 -2.45155 -0.45417 -0.01366 3.13022 3.12979 -0.00951 -3.12967 0.01837 0.01003 -3.12512 -0.00258 -3.14086 3.13667 -0.00161 0.00255 -3.13797 -3.13670 0.00596 0.00031 -3.13804 3.13283 -0.00552 1.19098 -3.02085 -0.93098 -1.94141 0.12994 2.21981 0.00948 -3.13544 -3.13541 0.00286 -1.03342 1.04144 -3.13746 2.11158 -2.09674 0.00754 -1.06650 3.13850 1.04831 3.09694 1.01875 -1.07144 1.03649 -1.04170 -3.13188 -0.00348 3.13979 3.13189 -0.00803 -3.13956 0.00407 0.00099 -3.13857 3.14013 -0.00316 -0.00368 3.13621 -3.14008 -1.05351 1.05636 1.07558 -3.12103 -1.01116 -1.07169 1.01488 3.12475</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00012 -0.00029 -0.00001 0.00009 0.00003 0.00009 0.00005 -0.00008 0.00002 -0.00006 0.00000 0.00005 0.00003 0.00006 -0.00004 -0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00004 0.00002 0.00002 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00008 -0.00006 -0.00005 -0.00002 0.00006 -0.00004 0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00006 -0.00011 -0.00003 0.00012 -0.00006 0.00016 -0.00008 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00010 0.00008 -0.00002 0.00000 -0.00001 0.00006 0.00002 0.00011 0.00015 -0.00009 -0.00011 -0.00006 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00008 -0.00005 -0.00009 -0.00002 0.00010 0.00005 0.00051 0.00046 -0.00031 -0.00025 -0.00072 -0.00067 -0.00066 -0.00055 -0.00061 -0.00025 -0.00015 -0.00020 0.00021 0.00011 0.00026 0.00016 -0.00011 -0.00013 -0.00016 -0.00018 -0.00031 -0.00025 -0.00020 -0.00015 0.00000 0.00001 -0.00010 -0.00009 0.00020 0.00018 0.00015 0.00013 0.00236 0.00220 0.00216 0.00242 0.00226 0.00221 0.00011 0.00013 0.00005 0.00008 0.00010 0.00010 0.00009 0.00015 0.00016 0.00015 0.00033 0.00033 0.00022 0.00027 0.00027 0.00016 0.00031 0.00032 0.00021 0.00001 -0.00002 0.00002 -0.00001 -0.00010 -0.00015 -0.00011 -0.00017 0.00009 0.00012 0.00015 0.00018 0.00016 0.00017 0.00012 0.00007 0.00008 0.00003 0.00030 0.00031 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">-0.00004 0.00007 -0.00001 -0.00009 -0.00005 -0.00005 -0.00007 0.00012 -0.00001 0.00004 -0.00001 -0.00004 -0.00006 -0.00009 0.00006 0.00012 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00006 0.00001 0.00015 -0.00016 -0.00001 -0.00008 0.00009 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00003 0.00009 -0.00006 -0.00014 -0.00011 0.00020 0.00001 0.00002 -0.00008 0.00006 -0.00006 0.00004 0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00003 -0.00002 -0.00009 0.00001 0.00012 0.00003 -0.00015 0.00009 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00015 -0.00008 0.00001 0.00000 -0.00003 -0.00006 0.00007 0.00000 -0.00006 0.00002 0.00003 -0.00006 -0.00008 0.00000 0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00005 -0.00014 -0.00008 -0.00019 0.00018 0.00022 0.00030 0.00035 -0.00014 0.00005 -0.00028 -0.00009 -0.00045 -0.00057 -0.00066 -0.00032 -0.00045 -0.00054 -0.00009 -0.00001 -0.00013 -0.00005 0.00000 0.00007 0.00005 0.00011 -0.00003 0.00000 -0.00011 -0.00008 -0.00002 -0.00002 0.00006 0.00006 0.00002 -0.00004 -0.00017 -0.00023 0.00129 0.00127 0.00147 0.00148 0.00146 0.00166 0.00007 0.00013 0.00004 0.00010 0.00016 0.00016 0.00015 0.00019 0.00019 0.00018 -0.00002 -0.00006 0.00006 0.00007 0.00003 0.00015 0.00000 -0.00004 0.00008 0.00002 0.00004 -0.00004 -0.00002 0.00005 0.00009 0.00005 0.00009 -0.00005 -0.00006 -0.00009 -0.00011 0.00007 0.00005 0.00007 0.00002 0.00001 0.00002 0.00005 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">0.00008 -0.00022 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00006 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00006 0.00003 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00012 -0.00012 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00011 -0.00007 -0.00014 -0.00003 0.00015 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00020 -0.00002 0.00024 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00009 0.00011 0.00009 -0.00007 -0.00007 -0.00012 -0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00003 0.00001 0.00003 -0.00019 -0.00017 -0.00020 0.00028 0.00027 0.00082 0.00081 -0.00045 -0.00021 -0.00099 -0.00075 -0.00111 -0.00113 -0.00127 -0.00058 -0.00060 -0.00074 0.00012 0.00010 0.00013 0.00011 -0.00011 -0.00006 -0.00011 -0.00007 -0.00034 -0.00025 -0.00031 -0.00023 -0.00002 -0.00001 -0.00004 -0.00003 0.00022 0.00014 -0.00002 -0.00010 0.00366 0.00348 0.00363 0.00390 0.00372 0.00387 0.00017 0.00026 0.00009 0.00018 0.00026 0.00026 0.00024 0.00034 0.00035 0.00033 0.00031 0.00027 0.00028 0.00034 0.00031 0.00031 0.00031 0.00027 0.00028 0.00003 0.00002 -0.00002 -0.00003 -0.00005 -0.00007 -0.00006 -0.00008 0.00005 0.00006 0.00006 0.00007 0.00023 0.00023 0.00019 0.00009 0.00009 0.00005 0.00035 0.00035 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">2.60547 2.82553 2.67320 2.59731 2.84486 2.73744 2.69259 2.73487 2.68243 2.68331 2.85279 2.64382 2.84780 2.91288 2.08065 2.07649 2.06454 2.64040 2.06203 2.65710 2.06422 2.70887 2.09147 2.07887 2.08627 2.06572 2.09014 2.09024 2.08013 2.08555 2.08564 2.08383 2.87812 2.09339 2.09356 2.08736 2.08354 2.08352 2.08623 2.11693 2.07673 2.08910 2.08745 2.12309 2.07264 2.07913 2.08227 2.12178 2.08263 2.10675 2.09377 2.05593 2.12010 2.10714 1.96250 1.88311 1.88191 1.94889 1.92758 1.85528 2.14406 2.04757 2.09155 2.11078 2.11718 2.05521 2.11694 2.10510 2.06115 2.02799 2.17634 2.07885 1.95284 1.91066 1.96787 1.87070 1.87965 1.87813 2.10485 2.07394 2.10440 1.94044 1.94124 1.94534 1.86401 1.88491 1.88464 1.94671 1.90641 1.95580 1.88165 1.88420 1.88668 1.86109 1.89534 1.89632 1.94872 1.94811 1.91223 1.91313 1.93676 1.93716 1.88988 1.88985 1.89581 3.13627 -0.00747 3.14015 -1.04074 1.03805 0.02436 -3.11915 3.13454 -0.00897 -0.01791 3.13306 -3.12787 0.02311 -1.43648 0.72036 2.71759 1.67421 -2.45214 -0.45491 -0.01353 3.13032 3.12992 -0.00940 -3.12978 0.01831 0.00991 -3.12519 -0.00292 -3.14111 3.13635 -0.00184 0.00253 -3.13798 -3.13674 0.00594 0.00053 -3.13791 3.13281 -0.00563 1.19464 -3.01737 -0.92735 -1.93751 0.13366 2.22368 0.00965 -3.13518 -3.13532 0.00304 -1.03316 1.04171 -3.13722 2.11193 -2.09639 0.00787 -1.06619 3.13877 1.04859 3.09728 1.01906 -1.07112 1.03680 -1.04142 -3.13160 -0.00345 3.13981 3.13188 -0.00805 -3.13961 0.00400 0.00093 -3.13864 3.14018 -0.00311 -0.00362 3.13628 -3.13985 -1.05328 1.05655 1.07567 -3.12095 -1.01111 -1.07134 1.01523 3.12506</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">0.000042 0.000009 0.009225 0.001146</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">-1.683123e-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 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 16 3 5 7 4 9 6 10 8 12 8 14 15 18 19 20 13 21 11 22 13 23 24 25 26 27 28 29 30 31 32 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3787 1.4953 1.4146 1.3744 1.5054 1.4486 1.4249 1.4472 1.4195 1.42 1.5096 1.399 1.507 1.5414 1.101 1.0988 1.0925 1.3972 1.0912 1.4061 1.0923 1.4335 1.1067 1.1001 1.1041 1.0931 1.1061 1.1061 1.1008 1.1036 1.1037 1.1027 1.523 1.1078 1.1079 1.1046 1.1026 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">11 3 3 5 2 2 4 3 3 6 2 2 8 4 4 8 2 2 2 15 15 18 5 5 6 3 3 13 4 4 11 1 1 10 5 5 5 23 23 24 9 9 11 6 6 6 27 27 28 7 7 7 30 30 31 1 1 1 17 17 33 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 5 7 7 4 9 9 6 10 10 8 12 12 8 14 14 15 18 19 18 19 19 6 20 20 13 21 21 11 22 22 10 13 13 23 24 25 24 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">119.5282 121.2906 118.9809 119.7033 119.6031 121.6452 118.7516 119.1252 119.3058 121.569 119.3249 120.7104 119.9627 117.7972 121.472 120.7305 112.4367 107.8979 107.8335 111.6651 110.434 106.3019 122.8459 117.318 119.8358 120.9408 121.3062 117.752 121.2935 120.6113 118.0952 116.1943 124.6987 119.1069 111.901 109.4736 112.7365 107.1847 107.696 107.6083 120.5987 118.8266 120.5746 111.1792 111.2236 111.4595 106.8001 107.9966 107.9835 111.5351 109.2288 112.0604 107.8106 107.9587 108.0986 106.6278 108.589 108.6464 111.6579 111.6225 109.5695 109.6161 110.9694 110.9903 108.2807 108.2782 108.6233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">16 16 11 11 11 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 2 2 12 12 2 2 2 8 8 8 4 4 14 14 4 4 4 8 8 8 2 2 2 18 18 18 19 19 19 3 3 21 21 4 4 22 22 1 1 10 10 1 1 1 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 11 16 16 16 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">10 13 17 33 34 4 9 4 9 8 12 8 12 15 18 19 15 18 19 6 10 6 10 13 21 13 21 8 14 8 14 11 22 11 22 6 20 6 20 23 24 25 23 24 25 5 20 5 20 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 1 13 1 13 9 26 9 26 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">179.6943 -0.4297 179.928 -59.6204 59.4872 1.38 -178.7296 179.5491 -0.5605 -1.0006 179.5232 -179.1565 1.3672 -82.2405 41.3381 155.7793 95.9582 -140.4632 -26.022 -0.7825 179.3486 179.324 -0.545 -179.3168 1.0524 0.5745 -179.0563 -0.148 -179.9579 179.7178 -0.0921 0.146 -179.7927 -179.7196 0.3418 0.0175 -179.7967 179.4978 -0.3164 68.2384 -173.0821 -53.3413 -111.2346 7.4449 127.1858 0.543 -179.6473 -179.6456 0.1641 -59.2107 59.6703 -179.7633 120.9849 -120.1341 0.4323 -61.106 179.8227 60.0638 177.4415 58.3701 -61.3888 59.3865 -59.6849 -179.4437 -0.1993 179.8966 179.4443 -0.4598 -179.8834 0.2332 0.0567 -179.8266 179.9163 -0.1813 -0.211 179.6914 -179.9133 -60.3617 60.5251 61.6265 -178.8219 -57.9352 -61.4032 58.1484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.460962"
                                 y3="0.273595"
                                 z3="0.118737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.037714"
                                 y3="-0.678424"
                                 z3="0.272984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.62873"
                                 y3="-0.471985"
                                 z3="0.235884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.109203"
                                 y3="0.848063"
                                 z3="0.099202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.896435"
                                 y3="0.374427"
                                 z3="0.15684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.035286"
                                 y3="1.963024"
                                 z3="-0.004333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.564594"
                                 y3="-2.082896"
                                 z3="0.391673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.384578"
                                 y3="1.694458"
                                 z3="0.027295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.273853"
                                 y3="-1.572317"
                                 z3="0.338111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.285129"
                                 y3="1.037457"
                                 z3="0.066434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.151157"
                                 y3="-0.056175"
                                 z3="0.166225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.367123"
                                 y3="0.160393"
                                 z3="0.177548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.633572"
                                 y3="-1.378028"
                                 z3="0.30472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.534059"
                                 y3="3.349721"
                                 z3="-0.141076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.749275"
                                 y3="-2.707966"
                                 z3="-0.980747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.485257"
                                 y3="-0.788809"
                                 z3="0.216789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.772333"
                                 y3="-0.003484"
                                 z3="0.124209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.857566"
                                 y3="-2.688876"
                                 z3="1.012443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.521742"
                                 y3="-2.076932"
                                 z3="0.965753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.110263"
                                 y3="2.513989"
                                 z3="-0.049676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.117633"
                                 y3="-2.590043"
                                 z3="0.447972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.717175"
                                 y3="2.03662"
                                 z3="-0.036786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.730988"
                                 y3="-0.208639"
                                 z3="1.154191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.931137"
                                 y3="1.093957"
                                 z3="-0.01045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.71508"
                                 y3="-0.551788"
                                 z3="-0.591946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.311922"
                                 y3="-2.229899"
                                 z3="0.384072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.099244"
                                 y3="3.648548"
                                 z3="0.714755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.085359"
                                 y3="3.479788"
                                 z3="-1.047808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.334886"
                                 y3="4.104844"
                                 z3="-0.207022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.486504"
                                 y3="-2.179298"
                                 z3="-1.600272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.105613"
                                 y3="-3.74792"
                                 z3="-0.891202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.815552"
                                 y3="-2.746576"
                                 z3="-1.560947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.356678"
                                 y3="-1.298366"
                                 z3="1.186702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.33878"
                                 y3="-1.483052"
                                 z3="-0.627848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.648462"
                                 y3="-0.665419"
                                 z3="0.183388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.845455"
                                 y3="0.556844"
                                 z3="-0.820199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.862324"
                                 y3="0.735868"
                                 z3="0.934483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.582613 0.000000 4.158749 1.424510 0.000000 3.616141 2.465668 1.425173 0.000000 6.358311 1.363593 2.421807 2.827776 0.000000 4.804744 2.838840 2.480375 1.453096 2.452242 0.000000 6.475714 1.504736 2.523267 3.834711 2.490723 4.343394 0.000000 6.016440 2.410653 2.796424 2.428762 1.421711 1.376124 3.799155 0.000000 3.689604 2.479239 1.426828 2.462123 3.724701 3.785465 2.884500 4.223231 0.000000 2.306614 3.745423 2.443355 1.407518 4.234768 2.499201 4.966161 3.728261 2.812011 0.000000 1.351515 4.236181 2.811676 2.435440 5.065934 3.776198 5.137775 4.863837 2.419194 1.398568 0.000000 7.829124 2.477674 3.791950 4.313805 1.486325 3.792584 2.885707 2.511258 4.956483 5.720974 6.521887 0.000000 2.470183 3.737485 2.437963 2.834605 4.859417 4.287300 4.257816 5.065833 1.373936 2.452093 1.426314 6.196067 0.000000 5.048787 4.319534 3.841419 2.548829 3.810767 1.480829 5.824107 2.488507 5.010868 2.949419 4.347982 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="210">1.13231 0.85931 0.94739 0.89760 0.99077 1.17449 1.28090 0.14388 0.34489 0.45238 1.15927 0.83091 0.83390 0.74610 0.99101 0.99920 1.06951 0.06284 0.08825 0.38262 1.17430 0.81383 0.75677 0.36266 0.80666 0.95432 0.83391 0.01411 -0.14510 0.19658 1.17428 0.81374 0.75152 0.47026 0.93949 0.90161 0.79484 -0.13322 -0.21559 0.21317 1.17443 0.81397 0.77636 0.29783 0.91571 0.88861 0.74365 -0.10817 -0.01680 0.16671 1.17446 0.81378 0.77176 0.35071 0.94128 0.93006 0.69213 -0.12751 -0.15168 0.18481 1.17432 0.81422 0.73467 0.67038 0.95003 0.74850 0.93329 0.18468 0.06021 0.11329 1.17431 0.81393 0.74914 0.57702 0.94527 0.91410 0.79063 0.11681 0.18008 0.23121 1.17430 0.81397 0.74893 0.54299 0.92984 0.93377 0.77847 0.04844 0.09322 0.23510 1.17426 0.81392 0.74373 0.61942 0.91451 0.94819 0.79123 0.11188 0.19789 0.22951 1.17440 0.81388 0.78038 0.28760 0.80923 0.95852 0.79009 -0.05247 -0.09299 0.18097 1.17411 0.81431 0.72042 0.74727 0.86035 0.96168 0.94189 0.12283 0.24980 0.21294 1.17431 0.81398 0.74970 0.57928 0.94379 0.92676 0.77169 0.08026 0.11094 0.24130 1.17412 0.81430 0.72108 0.74945 0.94934 0.87731 0.93738 0.24800 0.14025 0.20939 1.17418 0.81440 0.72492 0.68327 0.94323 0.92854 0.86277 0.21449 0.20956 0.10379 1.17443 0.81414 0.75364 0.61885 0.79440 0.81722 0.97317 0.03983 0.09127 0.18315 1.17418 0.81432 0.72525 0.69287 0.87794 0.91301 0.94557 0.13118 0.18858 0.22082 0.50788 0.24636 0.50686 0.23246 0.50926 0.22534 0.51351 0.24379 0.50867 0.20084 0.50140 0.23023 0.50383 0.22194 0.50387 0.23395 0.51222 0.20762 0.50192 0.23486 0.50193 0.23521 0.50760 0.23459 0.51111 0.25276 0.50518 0.23483 0.50924 0.24027 0.51551 0.25706 0.51557 0.25739 0.50733 0.26370 0.50777 0.25016 0.50774 0.25001</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0601 -1.8536 0.6278</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5072</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-41.2906 -71.6387 -100.9616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7640 0.3458 -1.8563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.0064 -0.3417 -29.6646 -2.7640 0.3458 -1.8563</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.5580 19.1545 -24.7177 -25.2764 -34.9686 2.8834 -0.1813 -0.9628 -8.3845 -1.5691</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3788.1972 -1392.5436 -215.0247 -136.1174 -52.7344 -21.3124 -17.2414 -64.7381 -7.1581 -976.6621 -859.8541 -306.0936 -10.8227 -9.8389 6.9331</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.495572"
                                 y3="0.323378"
                                 z3="0.110169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.065588"
                                 y3="-0.662089"
                                 z3="0.264526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.666789"
                                 y3="-0.456178"
                                 z3="0.218927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.145241"
                                 y3="0.889655"
                                 z3="0.096066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.945471"
                                 y3="0.389217"
                                 z3="0.166318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.07103"
                                 y3="1.998274"
                                 z3="0.005073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.592548"
                                 y3="-2.067388"
                                 z3="0.382055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.439617"
                                 y3="1.709764"
                                 z3="0.03767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.251638"
                                 y3="-1.543011"
                                 z3="0.293253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.25965"
                                 y3="1.090208"
                                 z3="0.064913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.153878"
                                 y3="0.008277"
                                 z3="0.147897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.43604"
                                 y3="0.153323"
                                 z3="0.205814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.630844"
                                 y3="-1.32155"
                                 z3="0.261065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.586478"
                                 y3="3.419302"
                                 z3="-0.125102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.64855"
                                 y3="-2.790383"
                                 z3="-0.978162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.512093"
                                 y3="-0.769597"
                                 z3="0.200009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.878551"
                                 y3="-0.100818"
                                 z3="0.12881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.959466"
                                 y3="-2.606935"
                                 z3="1.103407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.594492"
                                 y3="-2.014702"
                                 z3="0.830034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.167958"
                                 y3="2.520862"
                                 z3="-0.034476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.095664"
                                 y3="-2.574515"
                                 z3="0.371033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.676089"
                                 y3="2.096154"
                                 z3="-0.023762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.773639"
                                 y3="-0.188381"
                                 z3="1.202864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.962207"
                                 y3="1.094892"
                                 z3="-0.010428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.769649"
                                 y3="-0.593597"
                                 z3="-0.535638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.304157"
                                 y3="-2.180541"
                                 z3="0.322116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.049035"
                                 y3="3.705068"
                                 z3="0.733865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.028092"
                                 y3="3.551009"
                                 z3="-1.035278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.426963"
                                 y3="4.128207"
                                 z3="-0.177026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.319453"
                                 y3="-2.272392"
                                 z3="-1.684946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.03777"
                                 y3="-3.81258"
                                 z3="-0.830728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.653765"
                                 y3="-2.867024"
                                 z3="-1.447719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.369266"
                                 y3="-1.306793"
                                 z3="1.158211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.355513"
                                 y3="-1.469246"
                                 z3="-0.644565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.67065"
                                 y3="-0.868278"
                                 z3="0.189673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.000498"
                                 y3="0.44757"
                                 z3="-0.819888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.016551"
                                 y3="0.605544"
                                 z3="0.964049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.649909 0.000000 4.236129 1.414608 0.000000 3.684615 2.474676 1.448576 0.000000 6.441624 1.374440 2.431018 2.845464 0.000000 4.865200 2.852016 2.496693 1.447205 2.475600 0.000000 6.546365 1.505445 2.516179 3.849053 2.491186 4.357378 0.000000 6.095391 2.411856 2.804831 2.437243 1.419959 1.399047 3.795901 0.000000 3.747003 2.479190 1.424865 2.472703 3.737797 3.791200 2.893485 4.229506 0.000000 2.364196 3.763987 2.475116 1.419475 4.264354 2.502046 4.991034 3.750889 2.828793 0.000000 1.378715 4.273978 2.859533 2.462816 5.113591 3.792165 5.185728 4.899735 2.458890 1.406096 0.000000 7.934012 2.507467 3.818235 4.354904 1.509637 3.842842 2.891553 2.537023 4.985933 5.773950 6.591769 0.000000 2.491138 3.754798 2.455558 2.840973 4.886549 4.287993 4.290449 5.080101 1.397244 2.448027 1.433462 6.243828 0.000000 5.128667 4.358592 3.891548 2.577347 3.851128 1.507002 5.863897 2.526487 5.049951 2.978082 4.383967 5.059175 5.247982 0.000000 6.973536 2.532539 3.287691 4.578559 3.392323 5.136784 1.541444 4.618105 3.403458 5.605446 5.671316 3.641747 4.691095 6.598487 0.000000 1.495320 6.578876 5.188392 4.945167 7.547135 6.234611 7.224495 7.382402 4.331090 3.749068 2.483744 8.995605 2.934276 6.606663 7.533026 0.000000 2.420512 7.965098 6.555599 6.104767 8.837698 7.260728 8.700061 8.513427 5.811120 4.770416 3.726319 10.318009 4.421617 7.365617 9.009473 1.523005 0.000000 6.271419 2.120709 2.660653 4.065992 3.290482 4.817012 1.101024 4.472162 2.584041 5.010993 4.967085 3.815510 3.905391 6.301576 2.200323 6.787711 8.286434 0.000000 7.500255 2.118232 3.372520 4.568515 2.576931 4.811694 1.098795 3.979098 3.911949 5.812793 6.132007 2.407942 5.301728 6.284013 2.183130 8.225809 9.689851 1.760336 0.000000 7.018012 3.381686 3.896514 3.437251 2.152610 2.161428 4.642912 1.092504 5.321288 4.654069 5.887978 2.696482 6.154671 2.734857 5.419377 8.358546 9.420148 5.389762 4.636879 0.000000 4.621992 2.747602 2.199244 3.475419 4.116675 4.689953 2.547887 4.894925 1.091178 3.919283 3.432353 5.129060 2.136081 6.034309 2.895541 4.951606 6.470634 2.002793 3.572935 5.963748 0.000000 2.543854 4.657377 3.473093 2.187976 4.930373 2.749013 5.976708 4.134260 3.920852 1.092342 2.148716 6.417587 3.429851 2.623013 6.594818 4.038010 4.744539 6.050357 6.738481 4.862641 5.011000 0.000000 8.356778 2.904896 4.231556 4.879471 2.179506 4.463797 2.993585 3.226188 5.283543 6.271387 7.010144 1.106727 6.571793 5.684293 4.005408 9.357797 10.706560 3.711989 2.205638 3.383670 5.316862 6.951454 0.000000 8.493751 3.398968 4.572640 4.822513 2.143931 3.994697 3.971063 2.596891 5.851063 6.222315 7.200310 1.100074 7.027177 4.956111 4.624378 9.658311 10.907390 4.894957 3.499513 2.292008 6.106824 6.713395 1.776070 0.000000 8.340971 2.820798 4.173933 4.897371 2.187760 4.548621 2.784599 3.326140 5.177043 6.288745 6.983173 1.104054 6.490837 5.811266 3.085572 9.312513 10.680285 3.825850 2.294688 3.537857 5.156765 7.003165 1.785107 1.778740 0.000000 2.781007 4.626411 3.436655 3.934050 5.846924 5.380975 4.898379 6.141561 2.149444 3.443101 2.200877 7.133772 1.093134 6.317754 5.156737 2.623100 4.139917 4.355538 5.922798 7.223184 2.432437 4.336383 7.405377 7.977411 7.300196 0.000000 4.868618 4.874830 4.253649 2.893282 4.503780 2.167678 6.357906 3.264860 5.270438 2.958138 4.294181 5.745400 5.290799 1.106058 7.238707 6.342438 6.988142 6.634155 6.782352 3.513080 6.291720 2.410375 6.215873 5.699082 6.581023 6.316289 0.000000 4.873712 4.880900 4.255988 2.897031 4.503647 2.168268 6.359479 3.260520 5.269156 2.963561 4.297653 5.745699 5.290666 1.106103 6.883380 6.348215 6.994198 6.815030 6.897800 3.503933 6.286101 2.419847 6.484516 5.655609 6.359695 6.314558 1.775962 0.000000 6.228207 4.852809 4.663821 3.493653 4.050160 2.167133 6.329025 2.630671 5.933092 4.062741 5.468256 5.000082 6.264341 1.100754 7.071137 7.707337 8.446818 6.876425 6.591486 2.373803 6.855597 3.712367 5.633584 4.661192 5.796343 7.346476 1.785312 1.785201 0.000000 7.510328 2.822356 3.736307 4.821428 3.263618 5.113722 2.200662 4.427085 4.147043 5.944516 6.206297 3.271977 5.403379 6.503663 1.103616 8.194179 9.623343 3.120320 2.543064 5.071714 3.835511 6.840992 3.846714 4.103809 2.498466 5.971744 7.275121 6.748342 6.842734 0.000000 7.789480 3.474236 4.241316 5.597918 4.319459 6.191337 2.171350 5.622116 4.151443 6.580830 6.519959 4.331047 5.403073 7.668563 1.103683 8.205035 9.705600 2.521349 2.510067 6.384627 3.410721 7.601631 4.503728 5.334757 3.667198 5.703401 8.275950 7.978960 8.128846 1.783596 0.000000 6.254706 2.821900 3.092573 4.332615 3.857036 5.110901 2.206537 4.875544 2.900785 5.141569 5.031053 4.426932 4.012117 6.512012 1.102704 6.718036 8.177599 2.582508 3.111436 5.772292 2.412696 6.143998 4.892273 5.358019 3.963471 4.389615 7.131004 6.647548 7.113323 1.784484 1.786120 0.000000 2.125839 6.528527 5.193039 5.131599 7.574013 6.469159 7.046118 7.531010 4.214120 4.075614 2.767325 8.976214 2.881674 6.967228 7.484309 1.107759 2.189061 6.461132 8.001892 8.537165 4.707693 4.497812 9.211165 9.706194 9.321885 2.393150 6.630477 6.874258 8.057193 8.254231 8.068397 6.745524 0.000000 2.126646 6.535173 5.195714 5.135147 7.577321 6.472487 7.048921 7.532951 4.210313 4.079036 2.767358 8.980383 2.875031 6.970726 7.135376 1.107850 2.188687 6.650467 8.103983 8.537903 4.697450 4.502976 9.401863 9.684877 9.167727 2.376652 6.871634 6.639442 8.061459 7.786690 7.757996 6.221757 1.810133 0.000000 3.392268 8.738991 7.349060 7.039563 9.698021 8.257408 9.342468 9.469232 6.455207 5.755879 4.601230 11.153586 5.060652 8.434946 9.586752 2.160836 1.104590 8.850804 10.348791 10.408396 6.980483 5.811974 11.509151 11.799043 11.466559 4.561341 8.065818 8.071813 9.522115 10.260988 10.196251 8.716187 2.535099 2.533174 0.000000 2.674899 8.213954 6.807982 6.229327 9.000354 7.286408 9.033832 8.576950 6.184730 4.865336 3.990748 10.490947 4.836540 7.259626 9.236635 2.176473 1.102555 8.740143 10.042353 9.432708 6.907567 4.695972 10.980801 11.011591 10.824089 4.676973 6.960270 6.734044 8.314297 9.747205 9.991961 8.364714 3.106700 2.531975 1.788791 0.000000 2.676577 8.210798 6.808046 6.229108 9.000056 7.286504 9.033265 8.578127 6.188738 4.865332 3.992878 10.489809 4.841725 7.259716 9.507286 2.176732 1.102549 8.599784 9.962720 9.435078 6.915462 4.694390 10.821994 11.032778 10.955780 4.685746 6.728394 6.966686 8.313671 10.122285 10.233365 8.758373 2.531458 3.106677 1.788757 1.790990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8365539 0.2603978 0.2035871</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= 203 203 203 204 204 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="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= 10153 NPrTT= 51138 LenC2= 9117 LenP2D= 29513.</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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 203 204 204 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">-712.100063959066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.208064582366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108000623300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.297357580766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089292998400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.711506347932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.585851232834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.355305852202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.643799504270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.409712813214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054406961012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413256520875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003543707661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413486338475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229817600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413544828594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058490119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413552544377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007715784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413656840330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104295953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413656896039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657048940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657154394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657168730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657169680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657169710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.413657169724</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">-712.413657170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.092147655767e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.019185589665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.407057847040e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.59737399e+00 -7.29277221e-01 2.46986987e-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 6 6 6 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">0.009108808 0.002792192 -0.000376420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009637369 -0.001772729 0.004341037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009436219 -0.016279172 0.002247041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005568911 0.012377960 -0.001584054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000541510 0.006405550 0.000043405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014014863 -0.005756099 0.000817382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001491907 -0.004531141 0.015256529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016437205 -0.001844737 -0.000292967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022430207 -0.006417101 0.000773253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870870 0.003673196 -0.000341385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008193962 0.005080374 -0.000486424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019870654 -0.000453721 -0.000790717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016216898 0.000440404 -0.000231368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005184217 0.019239978 -0.001844122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923997 -0.009971737 -0.011039551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960492 0.008692306 -0.000836055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014860590 -0.000637080 -0.000089704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007911753 0.008701982 -0.005260024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007480305 0.003561907 -0.005804810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001765220 -0.003140020 0.000089866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372921 0.002506139 -0.001502277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061891 -0.001569262 0.000194880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952332 -0.001924630 0.001050733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006410081 -0.000584054 0.000456422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478409 -0.002015377 0.000890303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369250 -0.001087361 0.000152412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499637 -0.001602679 0.000468264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455587 -0.001542115 -0.000222730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002411384 -0.003190654 0.000296037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551253 0.003083910 -0.000418559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555951 -0.000699436 0.002391447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003588562 0.001059830 0.000429669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002319359 -0.003685221 0.000991760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301254 -0.003908352 -0.000289982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002284302 -0.002885325 0.000271104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002270017 -0.001357096 -0.002840762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201070 -0.000760628 0.003090368</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022430207</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006230630</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421178825470</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183184979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004359509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183154840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183194931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183197220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183197522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183197542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421183197523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-712.421183198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.087924002246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.999945340304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397719319089e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.911189 -14.229647 -10.120037 -10.104734 -10.101408 -10.084493 -10.081255 -10.070157 -10.061632 -10.055850 -10.055457 -10.051957 -10.040391 -10.038333 -10.022594 -10.020305 -9.981521 -1.090375 -1.065860 -0.928781 -0.905156 -0.857303 -0.843567 -0.824676 -0.802691 -0.783198 -0.773963 -0.727622 -0.720666 -0.704426 -0.672674 -0.662345 -0.635789 -0.614435 -0.599819 -0.578447 -0.563530 -0.551546 -0.546320 -0.535811 -0.531670 -0.524794 -0.518915 -0.510250 -0.506488 -0.495776 -0.489669 -0.481220 -0.480061 -0.470665 -0.460172 -0.457725 -0.451320 -0.446187 -0.441455 -0.433710 -0.421275 -0.406363 -0.396399 -0.395066 -0.365250 -0.323368 -0.242269 -0.185882 -0.164014 -0.102584 -0.067542 -0.062007 -0.051053 -0.039196 -0.031288 -0.028099 -0.019230 -0.013110 -0.010820 -0.005053 -0.000857 0.004317 0.011504 0.017424 0.019394 0.030544 0.034251 0.037075 0.045955 0.049337 0.055181 0.058220 0.061498 0.066778 0.074165 0.079718 0.092022 0.095786 0.096624 0.101641 0.105913 0.109346 0.120731 0.126265 0.133537 0.134367 0.146806 0.151721 0.152265 0.157851 0.164465 0.175307 0.181219 0.185705 0.186857 0.194842 0.197331 0.204962 0.210597 0.214445 0.223778 0.224600 0.235159 0.239196 0.248421 0.255441 0.262992 0.268023 0.279792 0.283136 0.294150 0.296559 0.304465 0.311146 0.326109 0.337636 0.340545 0.352040 0.360182 0.371064 0.394653 0.408390 0.412546 0.420492 0.446205 0.461098 0.482328 0.487562 0.511408 0.538461 0.550646 0.583122 0.594608 0.635203 0.641395 0.698972 0.709742 0.726938 0.743828 0.757554 0.762634 0.777128 0.796934 0.819365 0.830432 0.851253 0.863461 0.877708 0.901180 0.904421 0.911202 0.935855 0.944934 0.956046 0.963323 0.972413 0.976125 0.984006 0.991017 0.992962 1.010391 1.020427 1.029226 1.049101 1.063696 1.089758 1.093621 1.134659 1.154453 1.187978 1.216790 1.221782 1.230650 1.260739 1.349677 1.422654 1.691852 22.149559 22.329632 22.381381 22.395426 22.403709 22.429443 22.478039 22.497726 22.501132 22.513622 22.536226 22.551292 22.597676 22.619958 22.652900 31.357406 41.448288</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.115608 22.045425 15.956202 15.954178 15.955567 15.957731 15.954939 15.952704 15.959481 15.953460 15.952461 15.953665 15.954814 15.952239 15.956755 15.954920 15.956073 2.534624 1.873866 1.566114 1.553226 1.603825 1.513083 1.599761 1.563778 1.594120 1.472690 1.528793 1.490041 1.663728 1.502210 1.444971 1.350767 1.405349 1.510760 1.396453 1.207333 1.288522 1.176007 1.109975 1.378597 1.363785 1.250766 0.962583 1.081413 1.304355 1.255974 1.292693 1.105514 1.190611 1.367260 1.282756 1.363972 1.168950 1.441351 1.232171 1.238326 1.213538 1.352730 2.043959 1.287878 1.780801 1.596216 1.605314 1.577815 1.776811 1.674267 2.018577 1.268232 1.455868 1.258391 1.265428 1.347010 1.568210 1.541457 1.325011 1.088304 1.403099 1.210746 0.971818 1.043282 1.204901 1.303024 1.311031 1.187982 1.319715 1.391134 1.192610 1.592318 1.353729 1.287974 1.437711 1.263055 1.413497 0.969645 1.135984 1.581614 1.345699 1.357385 1.290204 1.283277 1.508418 1.588273 1.437903 1.501077 1.453902 1.700157 1.665454 1.366032 1.622180 1.475792 1.500252 1.509897 1.792654 1.458546 1.582327 1.752663 1.846766 1.856981 1.594658 1.779349 2.302940 2.326084 2.045629 1.900773 2.262611 1.830310 1.722057 1.550218 1.680498 1.759383 2.453191 2.447876 1.833284 2.207019 2.345571 1.585736 2.642163 2.109340 1.772081 2.300944 2.212110 2.268562 3.233897 2.579694 2.178894 2.215871 2.265738 2.143085 2.202024 2.222196 2.176212 2.769691 2.646183 2.905670 2.781881 2.960409 3.013736 2.848120 2.797002 2.927473 3.072535 2.898883 2.937935 2.801003 2.761272 2.663163 2.666070 2.709696 2.543403 2.790603 2.553092 2.634388 2.695715 2.608779 2.665721 2.741248 2.653080 2.978112 2.789085 2.754165 2.797643 2.949466 2.687246 2.923322 2.691585 2.772766 2.872599 3.106266 2.778325 2.975028 3.720254 5.385852 57.408967 57.410271 57.410163 57.404167 57.412294 57.401058 57.393196 57.403835 57.389030 57.386773 57.383774 57.401388 57.401785 57.393312 57.381662 80.070389 105.841543</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.087924002246D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2139.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 13:17:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 C C C 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">-0.223921 -0.163580 0.231969 0.289882 0.347695 0.420202 -0.383563 -0.492498 -0.299024 -0.544547 0.350377 -0.805610 -0.392010 -0.820625 -0.659144 -0.260114 -0.683720 0.245759 0.260686 0.265400 0.242697 0.290481 0.268367 0.274225 0.262181 0.280161 0.263225 0.262864 0.257808 0.236126 0.259995 0.250496 0.227427 0.227037 0.228975 0.242070 0.242253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.08449 -10.08125 -10.07016 -10.06163 -10.05585 -10.05546 -10.05196 -10.04039 -10.03833 -10.02259 -10.02031 -9.98152 -1.09038 -1.06586 -0.92878 -0.90516 -0.85730 -0.84357 -0.82468 -0.80269 -0.78320 -0.77396 -0.72762 -0.72067 -0.70443 -0.67267 -0.66235 -0.63579 -0.61444 -0.59982 -0.57845 -0.56353 -0.55155 -0.54632 -0.53581 -0.53167 -0.52479 -0.51892 -0.51025 -0.50649 -0.49578 -0.48967 -0.48122 -0.48006 -0.47066 -0.46017 -0.45772 -0.45132 -0.44619 -0.44146 -0.43371 -0.42128 -0.40636 -0.39640 -0.39507 -0.36525 -0.32337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.24227 -0.18588 -0.16401 -0.10258 -0.06754 -0.06201 -0.05105 -0.03920 -0.03129 -0.02810 -0.01923 -0.01311 -0.01082 -0.00505 -0.00086 0.00432 0.01150 0.01742 0.01939 0.03054 0.03425 0.03708 0.04595 0.04934 0.05518 0.05822 0.06150 0.06678 0.07416 0.07972 0.09202 0.09579 0.09662 0.10164 0.10591 0.10935 0.12073 0.12627 0.13354 0.13437 0.14681 0.15172 0.15227 0.15785 0.16447 0.17531 0.18122 0.18571 0.18686 0.19484 0.19733 0.20496 0.21060 0.21444 0.22378 0.22460 0.23516 0.23920 0.24842 0.25544 0.26299 0.26802 0.27979 0.28314 0.29415 0.29656 0.30447 0.31115 0.32611 0.33764 0.34055 0.35204 0.36018 0.37106 0.39465 0.40839 0.41255 0.42049 0.44620 0.46110 0.48233 0.48756 0.51141 0.53846 0.55065 0.58312 0.59461 0.63520 0.64139 0.69897 0.70974 0.72694 0.74383 0.75755 0.76263 0.77713 0.79693 0.81936 0.83043 0.85125 0.86346 0.87771 0.90118 0.90442 0.91120 0.93586 0.94493 0.95605 0.96332 0.97241 0.97612 0.98401 0.99102 0.99296 1.01039 1.02043 1.02923 1.04910 1.06370 1.08976 1.09362 1.13466 1.15445 1.18798 1.21679 1.22178 1.23065 1.26074 1.34968 1.42265 1.69185 22.14956 22.32963 22.38138 22.39543 22.40371 22.42944 22.47804 22.49773 22.50113 22.51362 22.53623 22.55129 22.59768 22.61996 22.65290 31.35741 41.44829</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-18.91119 -14.22965 -10.12004 -10.10473 -10.10141 -10.08449 -10.08125 -10.07016 -10.06163 -10.05585 -10.05546 -10.05196 -10.04039 -10.03833 -10.02259 -10.02031 -9.98152 -1.09038 -1.06586 -0.92878 -0.90516 -0.85730 -0.84357 -0.82468 -0.80269 -0.78320 -0.77396 -0.72762 -0.72067 -0.70443 -0.67267 -0.66235 -0.63579 -0.61444 -0.59982 -0.57845 -0.56353 -0.55155 -0.54632 -0.53581 -0.53167 -0.52479 -0.51892 -0.51025 -0.50649 -0.49578 -0.48967 -0.48122 -0.48006 -0.47066 -0.46017 -0.45772 -0.45132 -0.44619 -0.44146 -0.43371 -0.42128 -0.40636 -0.39640 -0.39507 -0.36525 -0.32337 -0.24227 -0.18588 -0.16401 -0.10258 -0.06754 -0.06201 -0.05105 -0.03920 -0.03129 -0.02810 -0.01923 -0.01311 -0.01082 -0.00505 -0.00086 0.00432 0.01150 0.01742 0.01939 0.03054 0.03425 0.03708 0.04595 0.04934 0.05518 0.05822 0.06150 0.06678 0.07416 0.07972 0.09202 0.09579 0.09662 0.10164 0.10591 0.10935 0.12073 0.12627 0.13354 0.13437 0.14681 0.15172 0.15227 0.15785 0.16447 0.17531 0.18122 0.18571 0.18686 0.19484 0.19733 0.20496 0.21060 0.21444 0.22378 0.22460 0.23516 0.23920 0.24842 0.25544 0.26299 0.26802 0.27979 0.28314 0.29415 0.29656 0.30447 0.31115 0.32611 0.33764 0.34055 0.35204 0.36018 0.37106 0.39465 0.40839 0.41255 0.42049 0.44620 0.46110 0.48233 0.48756 0.51141 0.53846 0.55065 0.58312 0.59461 0.63520 0.64139 0.69897 0.70974 0.72694 0.74383 0.75755 0.76263 0.77713 0.79693 0.81936 0.83043 0.85125 0.86346 0.87771 0.90118 0.90442 0.91120 0.93586 0.94493 0.95605 0.96332 0.97241 0.97612 0.98401 0.99102 0.99296 1.01039 1.02043 1.02923 1.04910 1.06370 1.08976 1.09362 1.13466 1.15445 1.18798 1.21679 1.22178 1.23065 1.26074 1.34968 1.42265 1.69185 22.14956 22.32963 22.38138 22.39543 22.40371 22.42944 22.47804 22.49773 22.50113 22.51362 22.53623 22.55129 22.59768 22.61996 22.65290 31.35741 41.44829</array>
                        <matrix cols="210"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="210">0.58055 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12320 0.00443 0.01770 -0.00888 0.01668 0.00612 0.00023 0.00659 0.02596 -0.01495 0.01215 0.00540 0.02268 -0.01087 0.00376 -0.00501 0.02395 -0.02154 -0.00510 0.00343 -0.00402 0.00345 0.00099 -0.00442 0.00219 -0.00556 0.00053 -0.00032 -0.00909 0.00708 0.00513 -0.00255 0.00663 0.00768 0.00215 -0.01223 -0.00576 0.00468 0.01884 -0.00008 -0.00084 -0.00566 -0.03393 0.00002 0.00002 0.00001 0.00002 0.00008 0.00086 0.00851 0.05624 -0.01542 0.01920 0.00178 0.00344 0.00365 0.00197 0.00090 -0.01325 -0.00205 -0.00099 0.00413 0.00230 0.00400 -0.00436 0.00548 0.00469 -0.00218 0.01054 0.01155 -0.00448 0.01640 -0.00013 0.00155 -0.00239 0.00009 0.00027 0.00032 0.00153 0.00574 -0.00389 0.00868 -0.00678 0.00310 -0.00854 -0.00061 -0.00942 -0.00793 -0.00868 -0.01021 0.00122 0.00085 0.00751 0.00553 0.00619 -0.00634 0.00661 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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="210">1.13235 0.85931 0.94783 0.90677 0.97627 1.16722 1.28248 0.16271 0.34791 0.45697 1.15927 0.83091 0.83396 0.74476 0.99025 0.99873 1.06974 0.05681 0.09740 0.38453 1.17431 0.81385 0.75723 0.36801 0.81168 0.94914 0.82731 0.01023 -0.14069 0.19551 1.17431 0.81377 0.75041 0.48984 0.93282 0.89618 0.79273 -0.13397 -0.21600 0.21595 1.17446 0.81397 0.77537 0.31506 0.90548 0.88384 0.74302 -0.10094 -0.00916 0.17144 1.17450 0.81380 0.76978 0.38702 0.93193 0.92510 0.68563 -0.11577 -0.14314 0.18861 1.17431 0.81419 0.73623 0.67086 0.95608 0.74817 0.93313 0.18896 0.05813 0.12265 1.17432 0.81396 0.74983 0.57523 0.93900 0.91521 0.78686 0.11314 0.16675 0.23606 1.17432 0.81399 0.74897 0.55145 0.92030 0.93703 0.77704 0.04517 0.10740 0.24230 1.17428 0.81394 0.74429 0.62284 0.90856 0.94910 0.78533 0.10561 0.19159 0.23252 1.17444 0.81391 0.77798 0.31016 0.79834 0.95147 0.78735 -0.05108 -0.09281 0.18442 1.17414 0.81431 0.72195 0.74589 0.84853 0.96236 0.94180 0.12155 0.24885 0.21210 1.17435 0.81399 0.75065 0.59017 0.93559 0.92601 0.76042 0.08019 0.10259 0.24452 1.17415 0.81430 0.72213 0.74839 0.94935 0.86350 0.93764 0.24026 0.13589 0.20727 1.17421 0.81440 0.72493 0.69277 0.94273 0.91890 0.85847 0.21377 0.19474 0.10937 1.17445 0.81417 0.75114 0.62157 0.80172 0.80057 0.96944 0.04344 0.10089 0.17941 1.17420 0.81434 0.72492 0.69808 0.86096 0.92030 0.94588 0.11753 0.18947 0.22452 0.51406 0.23045 0.51519 0.21620 0.51132 0.22558 0.51489 0.22534 0.50924 0.20322 0.50122 0.22927 0.50694 0.22403 0.50450 0.23213 0.51205 0.21080 0.50202 0.23653 0.50194 0.23645 0.50854 0.23860 0.50820 0.25826 0.50505 0.23798 0.50915 0.24361 0.51394 0.26076 0.51403 0.26182 0.50487 0.26742 0.50705 0.25222 0.50708 0.25197</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 C C C 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">-0.239805 -0.166370 0.233436 0.283962 0.327460 0.382550 -0.402707 -0.470358 -0.317960 -0.528048 0.345814 -0.791463 -0.378468 -0.792889 -0.644280 -0.256791 -0.670190 0.255488 0.268608 0.263093 0.259769 0.287539 0.269515 0.269035 0.263370 0.277156 0.261453 0.261608 0.252867 0.233547 0.256968 0.247239 0.225308 0.224149 0.227712 0.240733 0.240951</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63298472e+00 -7.36485638e-01 2.49782893e-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">-4.1506 -1.8720 0.6349</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5973</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.2090 -71.4709 -101.3545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7792 0.0530 -1.6010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.8024 -0.4594 -30.3430 -3.7792 0.0530 -1.6010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.4292 15.8710 -23.1021 -25.9514 -40.4863 4.2115 0.8354 -1.9350 -8.3019 -1.2784</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3823.9787 -1427.0205 -211.5620 -148.8878 -46.4742 -8.5854 -22.6461 -55.4158 -15.9673 -996.0461 -876.8839 -313.9417 -13.3059 -7.5071 12.0291</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">-712.4211832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.329E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.295E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.9008602,-0.3415555,-22.5593047,-2.8097277,0.0394277,-1.1903188</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.650274 -0.6911516 0.1138515</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.49557209"
                        y3="0.32337769"
                        z3="0.1101694">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016445 -0.000005343 0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006529 0.000003809 -0.000014290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038931 0.000009312 -0.000004868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001826 -0.000029578 0.000009409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003015 -0.000024437 0.000007630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013265 0.000045527 -0.000000746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007425 -0.000006648 -0.000042158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026803 0.000007080 0.000023884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027556 -0.000010111 0.000003973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007501 -0.000010782 -0.000001350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012108 0.000035596 -0.000003862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009623 0.000015654 -0.000033462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016761 -0.000009896 -0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000083 -0.000001850 0.000007993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024502 0.000008598 0.000015412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024178 0.000001568 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014420 0.000019304 -0.000002946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011402 -0.000010016 0.000007468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011714 0.000013343 0.000012145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008337 -0.000001013 -0.000002674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008115 0.000005046 0.000000539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004885 -0.000000997 0.000001473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000894 0.000001990 0.000011403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008938 0.000003982 -0.000006013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001433 -0.000009326 0.000025723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001390 -0.000000080 -0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004561 -0.000006080 0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002452 -0.000001055 0.000001532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002273 -0.000002194 0.000004268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001246 -0.000001006 -0.000005175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000005 0.000006221 0.000002247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001645 0.000000609 -0.000006766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003403 -0.000011064 0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005119 -0.000008884 -0.000001746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008674 -0.000016233 -0.000001882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002836 -0.000004411 0.000001691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001814 -0.000006634 -0.000003477</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.06558787"
                        y3="-0.66208934"
                        z3="0.26452618"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.66678913"
                        y3="-0.45617774"
                        z3="0.21892696"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14524053"
                        y3="0.8896549"
                        z3="0.09606552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.94547082"
                        y3="0.38921707"
                        z3="0.16631822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07102958"
                        y3="1.99827379"
                        z3="0.00507257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59254828"
                        y3="-2.06738801"
                        z3="0.38205522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.43961685"
                        y3="1.70976393"
                        z3="0.03767045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2516382"
                        y3="-1.54301095"
                        z3="0.29325306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25965012"
                        y3="1.09020798"
                        z3="0.06491331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15387817"
                        y3="0.00827696"
                        z3="0.14789745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43604012"
                        y3="0.15332314"
                        z3="0.20581374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63084396"
                        y3="-1.3215503"
                        z3="0.26106497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58647792"
                        y3="3.41930157"
                        z3="-0.12510229"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64855035"
                        y3="-2.79038285"
                        z3="-0.97816217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.51209331"
                        y3="-0.76959721"
                        z3="0.20000922"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.87855135"
                        y3="-0.1008177"
                        z3="0.1288098"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.95946607"
                        y3="-2.60693512"
                        z3="1.10340735"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.59449182"
                        y3="-2.01470185"
                        z3="0.83003357"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.16795771"
                        y3="2.52086206"
                        z3="-0.03447604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0956642"
                        y3="-2.57451482"
                        z3="0.37103349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.67608915"
                        y3="2.09615396"
                        z3="-0.023762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.77363908"
                        y3="-0.18838093"
                        z3="1.2028644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.96220692"
                        y3="1.09489171"
                        z3="-0.01042834"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.76964924"
                        y3="-0.59359676"
                        z3="-0.53563824"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30415684"
                        y3="-2.18054098"
                        z3="0.32211558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04903451"
                        y3="3.70506766"
                        z3="0.73386534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.02809249"
                        y3="3.55100865"
                        z3="-1.03527847"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.42696322"
                        y3="4.12820741"
                        z3="-0.1770262"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3194531"
                        y3="-2.27239173"
                        z3="-1.68494617"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.03776955"
                        y3="-3.81258049"
                        z3="-0.83072799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.65376477"
                        y3="-2.8670239"
                        z3="-1.44771912"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.36926609"
                        y3="-1.30679324"
                        z3="1.15821111"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35551325"
                        y3="-1.46924623"
                        z3="-0.64456533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.67064963"
                        y3="-0.86827798"
                        z3="0.18967296"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.0004978"
                        y3="0.44757003"
                        z3="-0.81988846"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.0165512"
                        y3="0.60554361"
                        z3="0.96404891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.49557"
                        y3="0.32338"
                        z3="0.11017"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.06559"
                        y3="-0.66209"
                        z3="0.26453"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.66679"
                        y3="-0.45618"
                        z3="0.21893"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14524"
                        y3="0.88966"
                        z3="0.09607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.94547"
                        y3="0.38922"
                        z3="0.16632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07103"
                        y3="1.99827"
                        z3="0.00507"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59255"
                        y3="-2.06739"
                        z3="0.38206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.43962"
                        y3="1.70976"
                        z3="0.03767"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.25164"
                        y3="-1.54301"
                        z3="0.29325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25965"
                        y3="1.09021"
                        z3="0.06491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15388"
                        y3="0.00828"
                        z3="0.1479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43604"
                        y3="0.15332"
                        z3="0.20581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63084"
                        y3="-1.32155"
                        z3="0.26107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58648"
                        y3="3.4193"
                        z3="-0.1251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64855"
                        y3="-2.79038"
                        z3="-0.97816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.51209"
                        y3="-0.7696"
                        z3="0.20001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.87855"
                        y3="-0.10082"
                        z3="0.12881"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.95947"
                        y3="-2.60694"
                        z3="1.10341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.59449"
                        y3="-2.0147"
                        z3="0.83003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.16796"
                        y3="2.52086"
                        z3="-0.03448"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.09566"
                        y3="-2.57452"
                        z3="0.37103"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.67609"
                        y3="2.09615"
                        z3="-0.02376"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.77364"
                        y3="-0.18838"
                        z3="1.20286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.96221"
                        y3="1.09489"
                        z3="-0.01043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.76965"
                        y3="-0.5936"
                        z3="-0.53564"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30416"
                        y3="-2.18054"
                        z3="0.32212"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04904"
                        y3="3.70507"
                        z3="0.73387"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.02809"
                        y3="3.55101"
                        z3="-1.03528"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.42696"
                        y3="4.12821"
                        z3="-0.17703"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.31945"
                        y3="-2.27239"
                        z3="-1.68495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.03777"
                        y3="-3.81258"
                        z3="-0.83073"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.65377"
                        y3="-2.86702"
                        z3="-1.44772"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.36927"
                        y3="-1.30679"
                        z3="1.15821"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35551"
                        y3="-1.46925"
                        z3="-0.64457"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.67065"
                        y3="-0.86828"
                        z3="0.18967"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.0005"
                        y3="0.44757"
                        z3="-0.81989"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.01655"
                        y3="0.60554"
                        z3="0.96405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-485.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=000200152-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">000200152</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 12 12 12 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 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</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 0 0 0 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">0.000070 0.000022 0.013152 0.003987</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">-6.475922e-07</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">1181.0124531083</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.495572"
                                 y3="0.323378"
                                 z3="0.110169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.065588"
                                 y3="-0.662089"
                                 z3="0.264526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.666789"
                                 y3="-0.456178"
                                 z3="0.218927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.145241"
                                 y3="0.889655"
                                 z3="0.096066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.945471"
                                 y3="0.389217"
                                 z3="0.166318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.07103"
                                 y3="1.998274"
                                 z3="0.005073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.592548"
                                 y3="-2.067388"
                                 z3="0.382055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.439617"
                                 y3="1.709764"
                                 z3="0.03767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.251638"
                                 y3="-1.543011"
                                 z3="0.293253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.25965"
                                 y3="1.090208"
                                 z3="0.064913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.153878"
                                 y3="0.008277"
                                 z3="0.147897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.43604"
                                 y3="0.153323"
                                 z3="0.205814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.630844"
                                 y3="-1.32155"
                                 z3="0.261065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.586478"
                                 y3="3.419302"
                                 z3="-0.125102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.64855"
                                 y3="-2.790383"
                                 z3="-0.978162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.512093"
                                 y3="-0.769597"
                                 z3="0.200009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.878551"
                                 y3="-0.100818"
                                 z3="0.12881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.959466"
                                 y3="-2.606935"
                                 z3="1.103407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.594492"
                                 y3="-2.014702"
                                 z3="0.830034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.167958"
                                 y3="2.520862"
                                 z3="-0.034476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.095664"
                                 y3="-2.574515"
                                 z3="0.371033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.676089"
                                 y3="2.096154"
                                 z3="-0.023762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.773639"
                                 y3="-0.188381"
                                 z3="1.202864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.962207"
                                 y3="1.094892"
                                 z3="-0.010428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.769649"
                                 y3="-0.593597"
                                 z3="-0.535638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.304157"
                                 y3="-2.180541"
                                 z3="0.322116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.049035"
                                 y3="3.705068"
                                 z3="0.733865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.028092"
                                 y3="3.551009"
                                 z3="-1.035278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.426963"
                                 y3="4.128207"
                                 z3="-0.177026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.319453"
                                 y3="-2.272392"
                                 z3="-1.684946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.03777"
                                 y3="-3.81258"
                                 z3="-0.830728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.653765"
                                 y3="-2.867024"
                                 z3="-1.447719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.369266"
                                 y3="-1.306793"
                                 z3="1.158211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.355513"
                                 y3="-1.469246"
                                 z3="-0.644565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.67065"
                                 y3="-0.868278"
                                 z3="0.189673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.000498"
                                 y3="0.44757"
                                 z3="-0.819888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.016551"
                                 y3="0.605544"
                                 z3="0.964049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.649909 0.000000 4.236129 1.414609 0.000000 3.684615 2.474676 1.448576 0.000000 6.441624 1.374439 2.431019 2.845463 0.000000 4.865200 2.852016 2.496694 1.447205 2.475600 0.000000 6.546365 1.505445 2.516179 3.849052 2.491186 4.357378 0.000000 6.095391 2.411856 2.804831 2.437242 1.419959 1.399046 3.795901 0.000000 3.747004 2.479190 1.424864 2.472703 3.737797 3.791200 2.893484 4.229506 0.000000 2.364196 3.763987 2.475116 1.419476 4.264354 2.502046 4.991034 3.750889 2.828793 0.000000 1.378715 4.273978 2.859532 2.462816 5.113591 3.792165 5.185728 4.899735 2.458890 1.406096 0.000000 7.934011 2.507466 3.818235 4.354904 1.509636 3.842842 2.891553 2.537023 4.985932 5.773949 6.591769 0.000000 2.491138 3.754798 2.455557 2.840973 4.886549 4.287993 4.290449 5.080101 1.397244 2.448027 1.433461 6.243828 0.000000 5.128667 4.358593 3.891549 2.577347 3.851128 1.507003 5.863897 2.526487 5.049951 2.978082 4.383967 5.059175 5.247982 0.000000 6.973536 2.532539 3.287691 4.578559 3.392323 5.136785 1.541444 4.618105 3.403458 5.605445 5.671316 3.641747 4.691094 6.598488 0.000000 1.495320 6.578876 5.188392 4.945167 7.547135 6.234611 7.224495 7.382402 4.331090 3.749068 2.483743 8.995604 2.934276 6.606663 7.533025 0.000000 2.420512 7.965098 6.555599 6.104767 8.837698 7.260728 8.700060 8.513427 5.811120 4.770416 3.726319 10.318009 4.421617 7.365617 9.009473 1.523004 0.000000 6.271419 2.120710 2.660653 4.065992 3.290481 4.817012 1.101023 4.472162 2.584040 5.010992 4.967085 3.815510 3.905391 6.301576 2.200323 6.787711 8.286433 0.000000 7.500255 2.118232 3.372520 4.568515 2.576931 4.811694 1.098796 3.979098 3.911949 5.812794 6.132007 2.407942 5.301728 6.284014 2.183131 8.225809 9.689851 1.760336 0.000000 7.018012 3.381686 3.896515 3.437251 2.152610 2.161428 4.642912 1.092504 5.321288 4.654069 5.887978 2.696481 6.154671 2.734858 5.419377 8.358546 9.420148 5.389762 4.636879 0.000000 4.621992 2.747602 2.199243 3.475419 4.116675 4.689954 2.547887 4.894925 1.091178 3.919283 3.432352 5.129060 2.136081 6.034309 2.895540 4.951606 6.470633 2.002793 3.572936 5.963748 0.000000 2.543854 4.657377 3.473093 2.187977 4.930373 2.749013 5.976707 4.134260 3.920852 1.092342 2.148716 6.417587 3.429850 2.623014 6.594818 4.038010 4.744539 6.050357 6.738481 4.862642 5.011000 0.000000 8.356778 2.904895 4.231556 4.879470 2.179506 4.463796 2.993585 3.226188 5.283543 6.271387 7.010144 1.106726 6.571793 5.684293 4.005408 9.357796 10.706559 3.711989 2.205638 3.383670 5.316863 6.951453 0.000000 8.493751 3.398968 4.572640 4.822512 2.143931 3.994696 3.971063 2.596891 5.851063 6.222315 7.200310 1.100075 7.027177 4.956111 4.624379 9.658311 10.907389 4.894957 3.499514 2.292007 6.106824 6.713395 1.776070 0.000000 8.340970 2.820798 4.173932 4.897370 2.187759 4.548620 2.784599 3.326139 5.177043 6.288744 6.983173 1.104054 6.490837 5.811266 3.085572 9.312512 10.680285 3.825850 2.294688 3.537857 5.156765 7.003165 1.785106 1.778741 0.000000 2.781007 4.626412 3.436655 3.934050 5.846924 5.380976 4.898379 6.141561 2.149445 3.443101 2.200877 7.133772 1.093135 6.317754 5.156737 2.623100 4.139916 4.355538 5.922799 7.223184 2.432437 4.336383 7.405377 7.977411 7.300196 0.000000 4.868618 4.874830 4.253649 2.893282 4.503781 2.167678 6.357907 3.264861 5.270438 2.958138 4.294181 5.745401 5.290798 1.106058 7.238707 6.342438 6.988141 6.634156 6.782353 3.513081 6.291721 2.410375 6.215874 5.699082 6.581024 6.316289 0.000000 4.873712 4.880900 4.255988 2.897031 4.503647 2.168268 6.359479 3.260520 5.269156 2.963562 4.297653 5.745699 5.290666 1.106103 6.883381 6.348215 6.994198 6.815030 6.897800 3.503933 6.286101 2.419847 6.484515 5.655609 6.359695 6.314559 1.775962 0.000000 6.228206 4.852808 4.663821 3.493653 4.050160 2.167132 6.329025 2.630671 5.933092 4.062741 5.468256 5.000081 6.264340 1.100753 7.071137 7.707336 8.446817 6.876424 6.591486 2.373803 6.855597 3.712366 5.633584 4.661191 5.796342 7.346475 1.785312 1.785200 0.000000 7.510328 2.822356 3.736307 4.821428 3.263618 5.113723 2.200661 4.427085 4.147042 5.944516 6.206297 3.271977 5.403379 6.503664 1.103616 8.194178 9.623343 3.120320 2.543064 5.071714 3.835511 6.840992 3.846714 4.103810 2.498466 5.971744 7.275121 6.748342 6.842734 0.000000 7.789480 3.474236 4.241316 5.597918 4.319458 6.191337 2.171350 5.622116 4.151443 6.580830 6.519959 4.331047 5.403073 7.668563 1.103683 8.205035 9.705600 2.521348 2.510067 6.384626 3.410722 7.601631 4.503727 5.334757 3.667197 5.703401 8.275950 7.978959 8.128845 1.783595 0.000000 6.254706 2.821900 3.092573 4.332615 3.857036 5.110901 2.206537 4.875544 2.900785 5.141569 5.031053 4.426931 4.012118 6.512013 1.102703 6.718036 8.177599 2.582507 3.111436 5.772292 2.412695 6.143998 4.892273 5.358019 3.963470 4.389615 7.131005 6.647548 7.113322 1.784483 1.786120 0.000000 2.125839 6.528527 5.193039 5.131599 7.574013 6.469159 7.046118 7.531010 4.214121 4.075614 2.767325 8.976214 2.881674 6.967228 7.484308 1.107759 2.189060 6.461132 8.001892 8.537165 4.707692 4.497812 9.211164 9.706194 9.321885 2.393150 6.630476 6.874258 8.057193 8.254231 8.068397 6.745524 0.000000 2.126646 6.535173 5.195714 5.135147 7.577320 6.472487 7.048920 7.532950 4.210313 4.079036 2.767357 8.980383 2.875031 6.970726 7.135376 1.107850 2.188687 6.650466 8.103983 8.537903 4.697450 4.502975 9.401863 9.684877 9.167726 2.376652 6.871634 6.639442 8.061458 7.786690 7.757996 6.221757 1.810133 0.000000 3.392268 8.738991 7.349061 7.039564 9.698022 8.257409 9.342468 9.469233 6.455208 5.755880 4.601231 11.153587 5.060652 8.434947 9.586752 2.160836 1.104590 8.850804 10.348792 10.408397 6.980483 5.811975 11.509151 11.799044 11.466559 4.561342 8.065818 8.071814 9.522115 10.260989 10.196252 8.716187 2.535100 2.533175 0.000000 2.674899 8.213954 6.807982 6.229327 9.000354 7.286409 9.033832 8.576951 6.184730 4.865336 3.990748 10.490947 4.836540 7.259626 9.236635 2.176473 1.102555 8.740143 10.042353 9.432709 6.907567 4.695973 10.980801 11.011592 10.824089 4.676973 6.960270 6.734045 8.314297 9.747205 9.991961 8.364714 3.106700 2.531975 1.788791 0.000000 2.676577 8.210798 6.808046 6.229109 9.000056 7.286504 9.033265 8.578127 6.188738 4.865332 3.992878 10.489809 4.841725 7.259716 9.507286 2.176732 1.102550 8.599784 9.962720 9.435078 6.915462 4.694390 10.821994 11.032778 10.955780 4.685746 6.728394 6.966686 8.313670 10.122285 10.233366 8.758373 2.531458 3.106677 1.788758 1.790990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20NO(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.491638"
                                 y3="0.290019"
                                 z3="0.040284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.080347"
                                 y3="-0.599605"
                                 z3="-0.247842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.679647"
                                 y3="-0.41792"
                                 z3="-0.169437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.139012"
                                 y3="0.916384"
                                 z3="-0.00906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.944917"
                                 y3="0.464061"
                                 z3="-0.146757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.048392"
                                 y3="2.038248"
                                 z3="0.085014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.627469"
                                 y3="-1.993369"
                                 z3="-0.404187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.420501"
                                 y3="1.773234"
                                 z3="0.018577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.222379"
                                 y3="-1.51821"
                                 z3="-0.246567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.267992"
                                 y3="1.092894"
                                 z3="0.054924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.146088"
                                 y3="-0.001923"
                                 z3="-0.031261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.437969"
                                 y3="0.253809"
                                 z3="-0.221545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.604025"
                                 y3="-1.320392"
                                 z3="-0.181659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.543672"
                                 y3="3.448194"
                                 z3="0.253443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.723546"
                                 y3="-2.741877"
                                 z3="0.939894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.491948"
                                 y3="-0.817738"
                                 z3="-0.050463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.867293"
                                 y3="-0.173303"
                                 z3="0.062106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.988317"
                                 y3="-2.529116"
                                 z3="-1.123014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.618866"
                                 y3="-1.915249"
                                 z3="-0.8715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.136935"
                                 y3="2.594762"
                                 z3="0.091928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.139913"
                                 y3="-2.542071"
                                 z3="-0.352031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.698755"
                                 y3="2.089842"
                                 z3="0.172187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7602"
                                 y3="-0.062608"
                                 z3="-1.231936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.953188"
                                 y3="1.199576"
                                 z3="0.002597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.79904"
                                 y3="-0.50186"
                                 z3="0.497848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.264441"
                                 y3="-2.189099"
                                 z3="-0.246005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.114168"
                                 y3="3.740146"
                                 z3="-0.586423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.053839"
                                 y3="3.551781"
                                 z3="1.17849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.373447"
                                 y3="4.169824"
                                 z3="0.302238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.400551"
                                 y3="-2.226764"
                                 z3="1.642953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.126137"
                                 y3="-3.754371"
                                 z3="0.764131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.740144"
                                 y3="-2.844248"
                                 z3="1.428151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.360439"
                                 y3="-1.333584"
                                 z3="-1.021925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.30646"
                                 y3="-1.531119"
                                 z3="0.776588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.647935"
                                 y3="-0.952488"
                                 z3="0.002213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.978309"
                                 y3="0.354265"
                                 z3="1.023863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.034122"
                                 y3="0.546915"
                                 z3="-0.755861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,14,12,7,16,13,9,8,10,6,5,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:37ONC3C3C3C3CC3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s4;s1s10;s5;s9s11;s6;s7;s1;s16;s7;s7;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8365538 0.2603979 0.2035871</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= 10153 NPrTT= 51138 LenC2= 9117 LenP2D= 29513.</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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 203 203 203 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">-712.118972097466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.222386519984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103414422518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.302035408225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079648888241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.748795302228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553240105997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.366435754724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617640452496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.416613807315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050178052592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.420816404155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004202596840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421038284316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221880161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421089171161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050886846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421097702971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008531809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421197995919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100292948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198006651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198224563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198346572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198367695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198368742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198368801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.421198368810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-712.421198369</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.087923020732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.999945270667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397719317117e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   939524096 MDV=   693937211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937211 LenY=   693892670</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=  22155 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= 939523512 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=250140789.</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= 22155 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= 9.18D-15 1.00D-09 XBig12= 7.63D+02 1.65D+01.</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= 9.18D-15 1.00D-09 XBig12= 2.26D+02 4.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 8.86D-01 7.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 2.13D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.89D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 1.24D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 7.30D-16 3.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 510 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 187.70 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">278.197 10.902 189.426 -2.338 5.109 95.480</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">529.423 38.816 384.645 -8.033 21.141 153.971</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">PT2538.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 13:28:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.91119 -14.22965 -10.12004 -10.10474 -10.10141 -10.08449 -10.08125 -10.07016 -10.06163 -10.05585 -10.05546 -10.05196 -10.04039 -10.03833 -10.02260 -10.02031 -9.98152 -1.09038 -1.06586 -0.92878 -0.90516 -0.85730 -0.84357 -0.82468 -0.80269 -0.78320 -0.77396 -0.72762 -0.72067 -0.70442 -0.67267 -0.66235 -0.63579 -0.61444 -0.59982 -0.57845 -0.56353 -0.55155 -0.54632 -0.53581 -0.53167 -0.52479 -0.51891 -0.51025 -0.50649 -0.49578 -0.48967 -0.48122 -0.48006 -0.47067 -0.46017 -0.45773 -0.45132 -0.44619 -0.44146 -0.43371 -0.42128 -0.40636 -0.39640 -0.39507 -0.36525 -0.32337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.24227 -0.18588 -0.16401 -0.10259 -0.06755 -0.06201 -0.05106 -0.03920 -0.03129 -0.02810 -0.01923 -0.01311 -0.01082 -0.00505 -0.00086 0.00432 0.01150 0.01742 0.01939 0.03054 0.03425 0.03708 0.04595 0.04934 0.05518 0.05822 0.06150 0.06678 0.07416 0.07971 0.09202 0.09578 0.09662 0.10165 0.10591 0.10933 0.12073 0.12626 0.13353 0.13437 0.14681 0.15173 0.15225 0.15784 0.16445 0.17531 0.18122 0.18570 0.18685 0.19484 0.19734 0.20496 0.21060 0.21444 0.22378 0.22460 0.23515 0.23919 0.24842 0.25544 0.26299 0.26802 0.27978 0.28313 0.29413 0.29655 0.30446 0.31114 0.32611 0.33763 0.34054 0.35205 0.36017 0.37106 0.39465 0.40839 0.41254 0.42048 0.44620 0.46109 0.48233 0.48756 0.51141 0.53846 0.55064 0.58311 0.59461 0.63520 0.64139 0.69898 0.70974 0.72693 0.74383 0.75755 0.76263 0.77713 0.79694 0.81936 0.83044 0.85125 0.86347 0.87772 0.90118 0.90443 0.91120 0.93587 0.94494 0.95605 0.96332 0.97241 0.97612 0.98400 0.99102 0.99296 1.01040 1.02043 1.02924 1.04911 1.06370 1.08975 1.09365 1.13466 1.15446 1.18798 1.21679 1.22179 1.23065 1.26074 1.34968 1.42265 1.69184 22.14956 22.32963 22.38138 22.39542 22.40371 22.42944 22.47804 22.49773 22.50113 22.51362 22.53622 22.55129 22.59767 22.61996 22.65290 31.35741 41.44829</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 C C C 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">-0.239805 -0.166333 0.233249 0.284085 0.327403 0.382552 -0.402661 -0.470337 -0.317926 -0.528071 0.345832 -0.791445 -0.378495 -0.792916 -0.644298 -0.256790 -0.670194 0.255486 0.268601 0.263091 0.259782 0.287541 0.269516 0.269036 0.263369 0.277156 0.261463 0.261617 0.252874 0.233550 0.256970 0.247241 0.225308 0.224146 0.227714 0.240735 0.240955</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.239805 -0.166333 0.233249 0.284085 0.327403 0.382552 0.121427 -0.207246 -0.058144 -0.240531 0.345832 0.010476 -0.101339 -0.016963 0.093463 0.192664 0.039209</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.65850413e+00 -6.61234039e-01 -1.61408891e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78197292e+02 1.09020813e+01 1.89426144e+02 -2.33837913e+00 5.10943703e+00 9.54800318e+01</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">-5.5209 -0.0006 0.0000 0.0007 0.4061 5.9123 42.5381 66.5624 84.7778</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">42.5012 66.5354 84.7666 97.5285 107.1856 124.8462 164.0598 168.4901 198.0800 201.3252 207.8592 220.1881 244.8477 248.9709 267.1116 317.1380 342.7310 378.3060 409.4441 416.4034 431.4722 477.6869 515.5143 529.8357 539.8528 551.3140 615.5925 624.2422 660.2864 682.7465 718.0266 758.9821 787.4744 813.1545 819.8591 830.4650 878.7534 891.8568 896.5747 954.0149 955.4826 966.2110 987.4928 1020.2468 1030.2697 1041.2399 1042.5141 1066.8210 1075.7852 1094.5127 1117.0097 1130.0860 1136.1999 1189.9705 1210.5654 1230.0897 1250.1621 1264.2561 1291.5254 1305.1628 1344.9990 1356.9748 1362.9161 1383.3609 1395.2104 1400.8537 1404.3948 1406.9794 1410.4257 1434.6989 1456.5057 1462.5141 1463.0713 1467.4515 1470.2347 1472.9154 1473.7791 1482.4191 1486.1342 1487.1999 1513.8398 1525.1319 1564.6535 1599.4591 1629.0701 2975.1539 2987.8066 2990.9759 3002.8572 3005.8423 3041.9838 3063.3566 3065.7258 3072.1880 3097.2789 3103.3281 3106.0936 3113.3945 3117.4097 3120.1412 3130.0271 3171.7755 3177.0615 3184.6788 3193.6566</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.4526 2.9357 3.5157 2.1234 2.7693 3.0634 2.9240 1.1877 1.2934 1.8213 1.3051 1.8427 1.2772 3.4281 3.4625 3.1379 4.2592 3.6212 3.0412 3.8128 2.9213 3.6512 4.8795 5.4930 2.8353 2.9624 4.7045 4.7331 3.1631 3.6010 5.5998 3.3624 1.2649 1.4168 3.0914 1.2247 1.3007 2.8856 1.5018 2.0325 1.8577 2.2979 1.9427 2.4527 1.5725 1.6046 1.5903 2.1610 3.4296 2.3147 2.2386 1.4190 1.7529 1.5346 2.0685 1.8304 1.5822 1.1473 1.6765 1.7129 1.4437 2.6820 1.4055 3.2526 1.9636 1.2586 1.4335 1.2550 1.2922 5.5590 2.0096 1.0386 1.0447 1.0788 1.1870 1.0875 1.0496 1.1540 1.1899 1.2039 3.1494 1.1061 5.6509 5.8879 6.2684 1.0554 1.0393 1.0415 1.0365 1.0368 1.1089 1.0963 1.0658 1.0947 1.0989 1.0989 1.0998 1.0986 1.1021 1.0981 1.1015 1.0886 1.0933 1.0919 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0037 0.0077 0.0149 0.0119 0.0187 0.0281 0.0464 0.0199 0.0299 0.0435 0.0332 0.0526 0.0451 0.1252 0.1456 0.1859 0.2948 0.3053 0.3004 0.3895 0.3204 0.4909 0.7640 0.9085 0.4869 0.5305 1.0504 1.0867 0.8125 0.9890 1.7010 1.1412 0.4622 0.5520 1.2243 0.4976 0.5918 1.3523 0.7112 1.0899 0.9992 1.2639 1.1161 1.5042 0.9834 1.0250 1.0183 1.4490 2.3385 1.6337 1.6456 1.0677 1.3333 1.2803 1.7860 1.6318 1.4569 1.0804 1.6477 1.7191 1.5387 2.9097 1.5382 3.6673 2.2521 1.4552 1.6659 1.4638 1.5146 6.7417 2.5117 1.3089 1.3176 1.3688 1.5117 1.3901 1.3432 1.4942 1.5483 1.5689 4.2524 1.5158 8.1509 8.8747 9.8014 5.5040 5.4663 5.4896 5.5065 5.5191 6.0458 6.0612 5.9019 6.0875 6.2109 6.2352 6.2517 6.2743 6.3106 6.2987 6.3580 6.4522 6.5021 6.5247 6.5824</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.9323 0.0055 1.6886 3.4396 1.1511 0.4115 2.2568 1.8236 0.3795 0.3498 0.0747 0.3120 0.5814 0.5941 0.1689 2.3259 2.4078 0.1144 2.9052 0.7971 3.0411 2.6864 8.7981 0.8852 1.6723 0.1166 10.3818 2.0651 5.4438 2.1391 3.9022 0.3170 3.1038 41.8424 25.7514 3.4104 0.0465 3.3013 35.2433 14.1981 13.5468 5.1980 0.3107 110.1754 3.0122 13.1577 2.0066 12.2419 4.8215 39.6630 3.2426 6.2694 0.1202 66.6469 169.1583 5.9158 79.2174 0.2901 148.2690 24.8095 36.6856 13.0800 13.3065 0.9364 59.3370 25.5692 5.4417 30.7799 19.0048 11.3396 76.3933 13.8187 20.5854 27.1986 19.1138 14.1758 23.5501 13.0848 8.1174 9.6572 116.9725 20.5586 90.9839 93.0792 148.5692 30.7903 0.3011 1.3493 6.8255 11.5326 22.5733 2.9409 10.6928 2.8688 7.7003 16.5242 14.8762 12.3430 24.4377 7.2407 9.4309 2.4355 1.4847 0.5475 2.7272</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">230.15449</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.004 0.00111 0.004 0.99999 -0.00161 -0.0011 0.00162 1.0</matrix>
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                            dictRef="cc:rottemp"
                            size="3">0.04015 0.01250 0.00977</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.83655 0.26040 0.20359</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.316364</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.333561</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.334506</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.272201</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-712.104835</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-712.087637</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-712.086693</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-712.148997</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">209.313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.131</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.203</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">207.535</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.679</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.319</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.024</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.958</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.767</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.615</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.199</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.516</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
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                        </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.137484</scalar>
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                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.231665</scalar>
                     </list>
                  </module>
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