<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0576"
                        y3="-1.0329"
                        z3="-0.9765"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8445"
                        y3="-0.2995"
                        z3="1.0848"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1435"
                        y3="1.2109"
                        z3="-0.0751"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.2967"
                        y3="-0.6179"
                        z3="-0.6962"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2510"
                        y3="-0.0297"
                        z3="0.0088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.4035"
                        y3="0.8567"
                        z3="-0.8597"/>
                  <atom elementType="C" id="a7" x3="3.4938" y3="1.6604" z3="1.3406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4519"
                        y3="2.3729"
                        z3="-0.7849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0125"
                        y3="0.0687"
                        z3="-0.5314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7752"
                        y3="-1.1222"
                        z3="0.6146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1995"
                        y3="-1.0623"
                        z3="-0.4561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9619"
                        y3="-2.2531"
                        z3="0.6900"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6740"
                        y3="-2.2230"
                        z3="0.1547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0616"
                        y3="-0.6155"
                        z3="-0.0813"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5208"
                        y3="-0.2370"
                        z3="-0.0307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7364"
                        y3="1.2292"
                        z3="-0.2080"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8493"
                        y3="2.0943"
                        z3="0.8064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.1088"
                        y3="0.4650"
                        z3="-1.8386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.9944"
                        y3="1.7701"
                        z3="-0.9833"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9957"
                        y3="0.1236"
                        z3="-0.3054"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1080"
                        y3="0.9010"
                        z3="1.8322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0669"
                        y3="2.5905"
                        z3="1.2695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5650"
                        y3="1.8327"
                        z3="1.8938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5668"
                        y3="2.6778"
                        z3="-0.2167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1531"
                        y3="3.2152"
                        z3="-0.8052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2248"
                        y3="2.0907"
                        z3="-1.8183"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5882"
                        y3="0.9366"
                        z3="-1.0166"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7707"
                        y3="-1.1704"
                        z3="1.0384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.3310"
                        y3="-3.1571"
                        z3="1.1657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0458"
                        y3="-3.1076"
                        z3="0.2168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3438"
                        y3="-0.8908"
                        z3="-1.6733"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3391"
                        y3="-0.7946"
                        z3="-0.4965"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4625"
                        y3="-0.5212"
                        z3="1.0254"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8213"
                        y3="1.6075"
                        z3="-1.2238"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0131"
                        y3="3.1488"
                        z3="0.6133"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.7797"
                        y3="1.7701"
                        z3="1.8388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;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-27275.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=000047068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 14 14 5 6 7 8 14 15 31 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 13 29 30 16 32 33 17 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3609 1.4084 1.2275 1.5306 1.526 1.5261 1.5272 1.3797 1.4444 1.0156 1.3548 1.3547 1.0948 1.0949 1.0933 1.0934 1.0948 1.0947 1.0951 1.0962 1.095 1.3949 1.0811 1.395 1.083 1.3948 1.395 1.0862 1.0867 1.4925 1.0943 1.0952 1.338 1.0873 1.0845 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 5 5 5 6 6 7 14 14 15 3 3 9 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 2 4 4 4 16 16 32 15 15 17 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">14 6 7 8 7 8 8 15 31 31 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 9 13 13 13 29 29 12 30 30 2 4 4 16 32 33 32 33 33 17 34 34 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">114.9511 108.7548 108.7679 112.2176 110.8425 108.1531 108.1188 123.5622 118.0843 118.3483 116.894 116.9058 126.2002 108.6943 108.0609 110.0109 110.0493 111.0524 108.9225 109.9648 108.068 108.6866 108.9766 111.0203 110.0746 109.6764 107.6727 109.6602 108.2214 113.1901 108.2529 116.8976 126.5893 116.5131 116.8932 124.509 118.5977 120.015 119.9794 120.0056 119.9998 120.0177 119.9825 120.0037 120.3811 119.6152 123.6437 110.754 125.6022 109.0707 107.6517 109.3134 109.9972 112.1572 108.5442 123.869 117.6492 118.4746 120.4279 121.5415 118.0306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">14 14 11 11 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 15 15 31 31 14 14 14 31 31 31 3 3 10 10 3 3 9 9 5 5 27 27 5 5 28 28 1 1 9 9 10 10 29 29 4 4 32 32 33 33 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">9 13 2 4 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 16 32 33 16 32 33 11 27 11 27 12 28 12 28 1 13 1 13 13 29 13 29 12 30 12 30 11 30 11 30 17 34 17 34 17 34 35 36 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-89.889 90.0 -0.1245 -179.9937 -119.9213 59.9962 119.2661 -60.8165 -0.3106 179.6068 56.0428 175.4505 -65.7483 175.5701 -65.0222 53.779 -66.0691 53.3386 172.1398 65.4408 -175.7149 -56.2773 -54.0787 64.7657 -175.7967 -172.4602 -53.6159 65.8218 62.5832 -179.8707 -62.2959 -177.4553 -59.9092 57.6656 -57.3719 60.1741 177.749 -179.9984 0.1356 -0.8404 179.2936 89.9937 -150.6842 -32.9629 -89.1622 30.1599 147.8812 179.9412 -0.0486 0.0324 -179.9573 -179.9516 0.1295 -0.0429 -179.9618 179.8902 0.0013 -0.119 179.9921 0.0196 -179.9609 179.9435 -0.037 -179.9101 0.107 -0.0211 179.996 0.0104 179.9934 179.9908 -0.0262 -121.4325 59.5604 120.7128 -58.2943 -0.1924 -179.1995 -179.521 0.566 -0.5216 179.5654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">188</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8727 LenP2D= 28166.</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= 208 RedAO= T EigKep= 5.33D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 188</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="102">0.00229 0.00255 0.00317 0.00451 0.00650 0.00761 0.01067 0.01145 0.01584 0.01718 0.01921 0.02030 0.02143 0.02164 0.02187 0.02233 0.02324 0.02566 0.02574 0.02710 0.02902 0.02943 0.05107 0.05202 0.05452 0.05742 0.05783 0.05827 0.05900 0.05930 0.06140 0.06434 0.06684 0.06788 0.10106 0.13330 0.15065 0.15360 0.15830 0.15856 0.15938 0.15985 0.15999 0.15999 0.16000 0.16001 0.16006 0.16016 0.16025 0.16034 0.16119 0.16271 0.16299 0.16614 0.17776 0.19776 0.21646 0.21918 0.22126 0.22485 0.23595 0.24297 0.25001 0.25260 0.27932 0.29846 0.29922 0.31138 0.32334 0.33506 0.34134 0.34186 0.34235 0.34260 0.34264 0.34275 0.34280 0.34298 0.34391 0.34577 0.34653 0.35164 0.35200 0.35267 0.35455 0.35521 0.35642 0.35712 0.38686 0.39260 0.42414 0.43304 0.44674 0.45066 0.46617 0.47753 0.48860 0.53048 0.54508 0.58526 0.81046 0.92072</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.39249179D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112169 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">2.64937 2.75026 2.36960 2.90014 2.90181 2.90163 2.89177 2.56688 2.80584 1.93079 2.65651 2.66675 2.07837 2.08092 2.07526 2.07526 2.08087 2.07840 2.07704 2.07981 2.07703 2.68312 2.05859 2.67118 2.06786 2.67207 2.65949 2.06683 2.06555 2.87132 2.08979 2.08349 2.56021 2.07798 2.06991 2.07269 2.15793 1.90999 1.90991 1.96871 1.91622 1.87906 1.87926 2.12613 2.05764 2.09556 2.08529 2.06200 2.13589 1.89274 1.89927 1.91139 1.92865 1.91200 1.91949 1.91127 1.89900 1.89301 1.91992 1.91184 1.92849 1.91400 1.88214 1.91453 1.91474 1.92282 1.91516 2.06086 2.16836 2.05396 2.06395 2.14166 2.07758 2.17531 1.99866 2.10922 2.11190 2.08335 2.08793 2.08455 2.07958 2.11905 2.17469 1.86864 2.23981 1.96651 1.86999 1.88223 1.93150 1.92535 1.88532 2.15866 2.03027 2.09406 2.12004 2.12415 2.03895 -0.00394 3.13905 0.00338 -3.12829 -2.09228 1.05077 2.09051 -1.04963 -0.00098 -3.14112 1.03154 3.13029 -1.05416 3.12808 -1.05635 1.04238 -1.11396 0.98479 3.08352 1.04518 -3.13898 -1.04043 -1.05142 1.04761 -3.13702 -3.09243 -0.99341 1.10515 1.05193 3.13616 -1.06199 -3.12222 -1.03799 1.04705 -1.05713 1.02709 3.11213 -3.06883 0.08318 -0.02145 3.13056 1.59361 -2.56121 -0.53549 -1.45176 0.67660 2.70233 -3.13918 0.00488 0.00089 -3.13824 3.13978 -0.00207 -0.00031 3.14103 -3.14059 -0.00048 -0.00130 3.13881 -0.00070 3.14131 3.14114 -0.00003 3.13977 -0.00116 -0.00048 -3.14141 0.00109 -3.14119 -3.14092 -0.00001 -2.11176 1.05111 2.07821 -1.04210 -0.00721 -3.12752 -3.11251 0.01846 0.00707 3.13803</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">-0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="178">-0.00004 -0.00013 0.00001 0.00012 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00011 0.00003 0.00005 -0.00001 0.00003 -0.00008 -0.00004 -0.00002 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00065 0.00049 -0.00019 0.00001 0.00029 0.00021 0.00019 0.00011 0.00021 0.00013 -0.00013 -0.00012 -0.00015 -0.00002 -0.00001 -0.00004 -0.00009 -0.00009 -0.00012 0.00020 0.00020 0.00018 0.00010 0.00010 0.00008 0.00019 0.00020 0.00018 0.00034 0.00033 0.00032 0.00033 0.00032 0.00031 0.00031 0.00030 0.00029 -0.00007 0.00014 -0.00022 -0.00001 -0.00013 -0.00013 -0.00014 0.00002 0.00002 0.00002 -0.00010 -0.00010 -0.00002 -0.00002 -0.00002 0.00006 -0.00010 -0.00002 -0.00004 0.00012 -0.00004 0.00012 0.00012 0.00001 0.00004 -0.00007 0.00004 0.00010 -0.00011 -0.00005 -0.00001 -0.00007 0.00009 0.00003 0.00019 0.00020 0.00020 0.00021 0.00020 0.00021 0.00005 -0.00005 0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">-0.00010 -0.00018 0.00003 0.00014 -0.00001 -0.00003 0.00010 0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00017 -0.00026 0.00000 0.00007 0.00018 0.00019 0.00002 -0.00006 -0.00005 -0.00003 -0.00010 0.00014 0.00003 -0.00001 0.00010 -0.00002 0.00003 -0.00013 0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00004 -0.00002 0.00001 0.00010 -0.00009 0.00006 -0.00006 -0.00003 0.00005 -0.00002 -0.00011 0.00011 0.00001 -0.00003 0.00010 -0.00007 0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 0.00015 -0.00015 0.00002 0.00001 0.00006 -0.00002 0.00000 -0.00007 0.00012 -0.00004 -0.00007 -0.00006 0.00000 0.00007 0.00042 0.00063 0.00063 0.00087 -0.00060 -0.00052 -0.00042 -0.00035 -0.00049 -0.00041 0.00002 0.00002 -0.00009 -0.00035 -0.00036 -0.00047 0.00001 0.00001 -0.00010 -0.00035 -0.00038 -0.00041 -0.00003 -0.00006 -0.00009 -0.00039 -0.00042 -0.00045 0.00098 0.00087 0.00085 0.00089 0.00078 0.00077 0.00117 0.00106 0.00104 0.00039 0.00064 -0.00072 -0.00047 -0.00106 -0.00107 -0.00112 0.00007 0.00006 0.00002 0.00024 -0.00003 0.00016 -0.00011 0.00004 -0.00004 0.00012 0.00004 -0.00012 -0.00034 0.00014 -0.00009 -0.00023 -0.00010 -0.00015 -0.00003 0.00004 -0.00013 0.00024 0.00007 0.00005 0.00022 -0.00008 0.00010 0.00157 0.00129 0.00156 0.00129 0.00166 0.00138 -0.00052 -0.00028 -0.00023 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">-0.00014 -0.00030 0.00004 0.00026 -0.00003 -0.00005 0.00005 0.00006 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00014 -0.00013 -0.00020 -0.00001 0.00010 0.00010 0.00015 0.00000 -0.00004 -0.00006 -0.00008 -0.00006 0.00014 0.00003 -0.00001 0.00008 -0.00002 0.00007 -0.00015 0.00003 0.00001 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 -0.00002 0.00006 -0.00009 0.00010 -0.00004 -0.00002 0.00007 -0.00005 -0.00013 0.00015 -0.00002 0.00004 0.00006 -0.00010 0.00003 0.00003 -0.00006 0.00008 -0.00003 -0.00005 0.00002 0.00017 -0.00019 0.00000 0.00001 0.00008 -0.00001 0.00000 -0.00008 0.00014 -0.00005 -0.00008 -0.00009 0.00001 0.00008 0.00106 0.00112 0.00043 0.00088 -0.00031 -0.00032 -0.00023 -0.00024 -0.00028 -0.00028 -0.00010 -0.00011 -0.00025 -0.00037 -0.00037 -0.00051 -0.00008 -0.00008 -0.00022 -0.00015 -0.00018 -0.00023 0.00007 0.00004 -0.00001 -0.00019 -0.00022 -0.00027 0.00132 0.00120 0.00117 0.00122 0.00110 0.00107 0.00148 0.00136 0.00133 0.00031 0.00078 -0.00095 -0.00048 -0.00119 -0.00120 -0.00125 0.00009 0.00008 0.00003 0.00014 -0.00013 0.00015 -0.00013 0.00002 0.00002 0.00002 0.00002 -0.00016 -0.00022 0.00010 0.00004 -0.00011 -0.00009 -0.00011 -0.00009 0.00008 -0.00004 0.00013 0.00002 0.00004 0.00015 0.00002 0.00013 0.00176 0.00150 0.00175 0.00149 0.00186 0.00160 -0.00046 -0.00033 -0.00019 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">2.64924 2.74995 2.36964 2.90040 2.90177 2.90158 2.89182 2.56693 2.80580 1.93080 2.65652 2.66673 2.07835 2.08093 2.07527 2.07526 2.08088 2.07840 2.07701 2.07983 2.07704 2.68319 2.05858 2.67125 2.06785 2.67212 2.65948 2.06683 2.06556 2.87135 2.08977 2.08349 2.56023 2.07801 2.06992 2.07268 2.15806 1.90986 1.90970 1.96871 1.91632 1.87916 1.87941 2.12613 2.05760 2.09550 2.08521 2.06194 2.13603 1.89277 1.89926 1.91147 1.92863 1.91207 1.91934 1.91130 1.89902 1.89300 1.91987 1.91189 1.92844 1.91399 1.88212 1.91459 1.91465 1.92292 1.91512 2.06084 2.16843 2.05391 2.06381 2.14181 2.07756 2.17535 1.99872 2.10912 2.11193 2.08338 2.08787 2.08463 2.07955 2.11900 2.17471 1.86880 2.23961 1.96651 1.86999 1.88231 1.93149 1.92536 1.88524 2.15880 2.03022 2.09398 2.11995 2.12416 2.03903 -0.00288 3.14017 0.00381 -3.12741 -2.09259 1.05046 2.09028 -1.04986 -0.00126 -3.14140 1.03144 3.13019 -1.05441 3.12772 -1.05673 1.04187 -1.11403 0.98471 3.08330 1.04502 -3.13916 -1.04066 -1.05135 1.04765 -3.13703 -3.09262 -0.99363 1.10488 1.05325 3.13736 -1.06082 -3.12099 -1.03689 1.04812 -1.05566 1.02845 3.11346 -3.06851 0.08396 -0.02240 3.13008 1.59241 -2.56241 -0.53674 -1.45167 0.67669 2.70236 -3.13904 0.00474 0.00103 -3.13837 3.13980 -0.00205 -0.00030 3.14105 -3.14075 -0.00070 -0.00120 3.13885 -0.00081 3.14122 3.14103 -0.00013 3.13984 -0.00120 -0.00035 -3.14139 0.00112 -3.14104 -3.14091 0.00012 -2.11000 1.05261 2.07997 -1.04061 -0.00535 -3.12593 -3.11298 0.01813 0.00687 3.13798</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">0.000058 0.000011 0.005047 0.001122</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">-1.785029e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 14 14 5 6 7 8 14 15 31 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 13 29 30 16 32 33 17 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.402 1.4554 1.2539 1.5347 1.5356 1.5355 1.5303 1.3583 1.4848 1.0217 1.4058 1.4112 1.0998 1.1012 1.0982 1.0982 1.1012 1.0998 1.0991 1.1006 1.0991 1.4198 1.0894 1.4135 1.0943 1.414 1.4073 1.0937 1.093 1.5194 1.1059 1.1025 1.3548 1.0996 1.0953 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 5 5 5 6 6 7 14 14 15 3 3 9 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 2 4 4 4 16 16 32 15 15 17 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">14 6 7 8 7 8 8 15 31 31 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 9 13 13 13 29 29 12 30 30 2 4 4 16 32 33 32 33 33 17 34 34 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">123.6401 109.4346 109.4295 112.799 109.7912 107.6621 107.6738 121.8181 117.8942 120.067 119.4783 118.144 122.3776 108.4463 108.8199 109.5144 110.5033 109.5496 109.9785 109.5076 108.8049 108.4614 110.0031 109.5406 110.4941 109.6641 107.8386 109.6945 109.7066 110.1696 109.7307 118.0788 124.2376 117.6834 118.2554 122.7082 119.0364 124.6361 114.5145 120.8493 121.0028 119.3674 119.6297 119.436 119.1511 121.4129 124.6008 107.0649 128.3315 112.6727 107.1423 107.8439 110.6667 110.3147 108.0206 123.682 116.3261 119.9807 121.4693 121.705 116.8231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">14 14 11 11 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 15 15 31 31 14 14 14 31 31 31 3 3 10 10 3 3 9 9 5 5 27 27 5 5 28 28 1 1 9 9 10 10 29 29 4 4 32 32 33 33 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">9 13 2 4 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 16 32 33 16 32 33 11 27 11 27 12 28 12 28 1 13 1 13 13 29 13 29 12 30 12 30 11 30 11 30 17 34 17 34 17 34 35 36 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-0.2257 179.8545 0.1934 -179.2379 -119.8787 60.2049 119.7773 -60.1391 -0.0564 -179.9728 59.103 179.3526 -60.3991 179.2259 -60.5245 59.7238 -63.8251 56.4245 176.6729 59.8843 -179.8506 -59.612 -60.2417 60.0235 -179.738 -177.1834 -56.9182 63.3204 60.2712 179.6887 -60.8475 -178.8899 -59.4725 59.9914 -60.5693 58.8481 178.3119 -175.8308 4.7659 -1.229 179.3677 91.3069 -146.7466 -30.6813 -83.1799 38.7666 154.8319 -179.8618 0.2794 0.0509 -179.8079 179.8959 -0.1187 -0.0179 179.9675 -179.9424 -0.0275 -0.0743 179.8407 -0.0398 179.984 179.9742 -0.002 179.8953 -0.0665 -0.0278 -179.9896 0.0623 -179.9768 -179.9616 -0.0007 -120.9947 60.2244 119.0729 -59.7081 -0.4129 -179.1939 -178.3338 1.0575 0.4048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0576"
                                 y3="-1.0329"
                                 z3="-0.9765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8445"
                                 y3="-0.2995"
                                 z3="1.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.1435"
                                 y3="1.2109"
                                 z3="-0.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.2967"
                                 y3="-0.6179"
                                 z3="-0.6962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.2510"
                                 y3="-0.0297"
                                 z3="0.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.4035"
                                 y3="0.8567"
                                 z3="-0.8597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.4938" y3="1.6604" z3="1.3406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.4519"
                                 y3="2.3729"
                                 z3="-0.7849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0125"
                                 y3="0.0687"
                                 z3="-0.5314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7752"
                                 y3="-1.1222"
                                 z3="0.6146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1995"
                                 y3="-1.0623"
                                 z3="-0.4561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9619"
                                 y3="-2.2531"
                                 z3="0.6900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6740"
                                 y3="-2.2230"
                                 z3="0.1547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0616"
                                 y3="-0.6155"
                                 z3="-0.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5208"
                                 y3="-0.2370"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7364"
                                 y3="1.2292"
                                 z3="-0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8493"
                                 y3="2.0943"
                                 z3="0.8064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.1088"
                                 y3="0.4650"
                                 z3="-1.8386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.9944"
                                 y3="1.7701"
                                 z3="-0.9833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.9957"
                                 y3="0.1236"
                                 z3="-0.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1080"
                                 y3="0.9010"
                                 z3="1.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0669"
                                 y3="2.5905"
                                 z3="1.2695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.5650"
                                 y3="1.8327"
                                 z3="1.8938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5668"
                                 y3="2.6778"
                                 z3="-0.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1531"
                                 y3="3.2152"
                                 z3="-0.8052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.2248"
                                 y3="2.0907"
                                 z3="-1.8183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.5882"
                                 y3="0.9366"
                                 z3="-1.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7707"
                                 y3="-1.1704"
                                 z3="1.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.3310"
                                 y3="-3.1571"
                                 z3="1.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.0458"
                                 y3="-3.1076"
                                 z3="0.2168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3438"
                                 y3="-0.8908"
                                 z3="-1.6733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.3391"
                                 y3="-0.7946"
                                 z3="-0.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.4625"
                                 y3="-0.5212"
                                 z3="1.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8213"
                                 y3="1.6075"
                                 z3="-1.2238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0131"
                                 y3="3.1488"
                                 z3="0.6133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.7797"
                                 y3="1.7701"
                                 z3="1.8388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.325090 0.000000 4.847309 5.339178 0.000000 2.294420 2.319962 6.723574 0.000000 3.595005 4.243075 1.530583 5.623165 0.000000 5.779952 6.644952 1.525993 7.841827 2.484603 0.000000 5.773912 5.692459 1.526095 7.446482 2.484891 2.512928 0.000000 4.894157 5.394122 1.527210 6.480675 2.538269 2.472489 2.472036 0.000000 2.386829 3.303047 2.460486 4.366667 1.354762 3.496799 3.492097 2.728639 0.000000 4.150895 4.715883 2.460627 6.232213 1.354746 2.956513 2.964174 3.778736 2.416334 0.000000 1.360875 2.670987 3.738948 3.532500 2.343298 4.638865 4.636123 4.120924 1.394919 2.790021 0.000000 3.658345 4.296638 3.739098 5.678759 2.343314 4.246627 4.252703 4.880093 2.789970 1.395019 2.416113 0.000000 2.386292 3.302693 4.235907 4.366559 2.705325 4.941936 4.943524 5.016580 2.416031 2.416260 1.394794 1.395041 0.000000 1.408411 1.227509 5.516234 1.379703 4.353137 6.676136 6.169602 5.458688 3.181322 4.912805 2.335097 4.411937 3.181707 0.000000 3.677193 2.900143 7.799992 1.444436 6.775087 9.029205 8.349515 7.483244 5.564311 7.377778 4.810750 6.827113 5.564577 2.488672 0.000000 4.386486 3.517292 7.881042 2.392249 7.103210 9.170673 8.385719 7.301542 5.873772 7.913905 5.447535 7.602634 6.428193 3.251696 1.492535 0.000000 5.228298 3.851832 8.089641 3.467622 7.453979 9.482713 8.371437 7.477792 6.344562 8.277419 6.086741 8.081205 7.040642 3.987769 2.498721 1.337966 0.000000 5.447808 6.676265 2.144319 7.570943 2.666277 1.094770 3.451741 2.737825 3.384213 3.211835 4.418889 4.288481 4.795460 6.506106 8.844846 9.026651 9.481466 0.000000 6.669600 7.438470 2.136203 8.632920 3.427796 1.094870 2.768455 2.620503 4.353677 3.980393 5.593880 5.308684 5.992140 7.502788 9.771127 9.776611 10.010323 1.794188 0.000000 6.199218 6.992854 2.160070 8.334653 2.766876 1.093337 2.706801 3.429313 3.989984 2.707220 4.942935 3.980385 4.939161 7.099435 9.527291 9.795183 10.101672 1.803843 1.780593 0.000000 6.189684 6.118175 2.159651 7.970536 2.763954 2.708433 1.093435 3.429048 3.982643 2.711502 4.936318 3.982300 4.936166 6.635150 8.900653 9.082596 9.094474 3.696602 3.077025 2.441658 0.000000 6.665887 6.582618 2.136332 8.269245 3.428164 2.766379 1.094799 2.622238 4.351100 3.985163 5.592622 5.312938 5.993691 7.047099 9.134214 9.029631 8.941996 3.765606 2.570685 3.070598 1.781216 0.000000 5.438154 4.964317 2.144263 6.860982 2.668399 3.451727 1.094709 2.734966 3.376914 3.226759 4.415727 4.301933 4.800943 5.594652 7.628625 7.621825 7.498181 4.264356 3.766113 3.696729 1.803527 1.794356 0.000000 4.608044 4.711177 2.158200 5.894505 2.801702 3.431723 2.678361 1.095088 2.685831 4.073241 3.989382 5.029114 4.995285 4.901984 6.752002 6.467523 6.523308 3.740161 3.627676 4.276583 3.716545 2.909796 2.482903 0.000000 5.983786 6.395406 2.133157 7.503630 3.464932 2.670017 2.671692 1.096158 3.815442 4.579485 5.209859 5.792831 6.053211 6.510867 8.450223 8.157515 8.239665 3.089479 2.347428 3.633588 3.636377 2.351523 3.088975 1.775240 0.000000 4.608650 5.540780 2.157963 6.251607 2.799121 2.681120 3.431351 1.095046 2.685939 4.067514 3.987335 5.022876 4.990563 5.358536 7.356414 7.196774 7.545327 2.488527 2.910446 3.719709 4.276445 3.630102 3.736574 1.828325 1.775560 0.000000 2.566943 3.444104 2.737009 4.196615 2.179469 3.819361 3.810878 2.364322 1.081064 3.417958 2.112072 3.869589 3.370813 3.210178 5.333968 5.393590 5.850641 3.645918 4.484465 4.537932 4.528346 4.479173 3.630587 2.151575 3.437357 2.157111 0.000000 5.233661 5.682525 2.702564 7.298098 2.161194 2.848219 2.860319 4.197455 3.406950 1.083028 3.872814 2.136675 3.387985 5.964676 8.412086 8.926497 9.220439 3.326556 3.772433 2.231784 2.243789 3.779618 3.347242 4.608806 4.797268 4.602751 4.334833 0.000000 4.536944 5.060358 4.612935 6.448660 3.335483 4.950565 4.958931 5.865182 3.876129 2.154494 3.400252 1.086159 2.154139 5.225866 7.543575 8.430588 8.902977 5.030507 5.999100 4.475238 4.479970 6.004917 5.048068 6.044923 6.720603 6.037793 4.955620 2.456811 0.000000 2.635496 3.494579 5.322630 4.266671 3.792050 5.988662 5.990447 6.068657 3.403409 3.398482 2.158627 2.150704 1.086742 3.277279 5.399577 6.469755 7.167245 5.787582 7.051301 5.934211 5.931261 7.053068 5.793553 5.997684 7.118820 5.992662 4.262749 4.278160 2.474874 0.000000 2.394250 3.194472 7.004031 1.015587 5.905315 7.983505 7.895884 6.710524 4.604555 6.536834 3.750462 5.965861 4.610755 2.062593 2.123892 2.929307 4.162483 7.576725 8.779639 8.511605 8.427835 8.700460 7.419944 6.242642 7.734503 6.318202 4.385347 7.618898 6.737907 4.469460 0.000000 4.314908 3.867540 8.726632 2.059733 7.645261 9.888223 9.349978 8.415219 6.410096 8.196568 5.545213 7.539205 6.214641 3.308546 1.094304 2.131255 3.206742 9.625520 10.658137 10.377268 9.876518 10.151379 8.665508 7.734811 9.396343 8.202725 6.196809 9.245842 8.196020 5.903890 2.318477 0.000000 3.982811 2.628042 7.877976 2.081429 6.807799 9.168324 8.255994 7.711156 5.722520 7.274219 4.921572 6.662198 5.480682 2.645373 1.095224 2.158749 2.653001 9.090779 9.935688 9.573105 8.725082 9.082562 7.461951 6.937498 8.678084 7.721958 5.639549 8.258766 7.288299 5.260044 2.944669 1.777457 0.000000 4.604162 4.222277 8.056975 2.748667 7.363230 9.262462 8.701714 7.326521 6.072936 8.278755 5.738086 8.036085 6.838956 3.723302 2.217198 1.087276 2.087934 9.023856 9.819992 9.970903 9.464179 9.283476 8.020447 6.554969 8.145611 7.087626 5.454881 9.308960 8.920007 6.927926 2.937101 2.562648 3.117531 0.000000 5.971604 4.706709 8.411865 4.341526 7.952071 9.802847 8.666698 7.634344 6.863323 8.882514 6.785881 8.822530 7.836431 4.833609 3.481485 2.106172 1.084476 9.819555 10.227414 10.496281 9.472739 9.120784 7.797397 6.648746 8.288750 7.708401 6.238987 9.797517 9.695634 8.055571 4.932897 4.109542 3.733884 2.405687 0.000000 5.443965 3.669763 8.170240 3.785242 7.484579 9.614955 8.289212 7.716425 6.485537 8.181722 6.171020 7.934422 6.965909 4.094623 2.755088 2.117507 1.084343 9.707316 10.173361 10.142337 8.930095 8.902780 7.345173 6.732538 8.485774 7.908235 6.136968 9.077253 8.677120 7.050411 4.634333 3.513437 2.451997 3.067195 1.859338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8604832 0.2205990 0.1935682</array>
                  </module>
               </module>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  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="208">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.8179 3.8259 -2.0614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.6582</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-26.6182 -75.1504 -93.8550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.9917 8.0807 -3.3997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">38.5896 -9.9425 -28.6471 16.9917 8.0807 -3.3997</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.5816 -10.0322 -8.0233 35.9861 41.3029 -15.3736 5.2278 3.1134 7.9108 -13.8922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4659.8828 -1115.6498 -426.8697 246.3769 95.4861 7.6180 -33.3453 17.3935 11.9865 -961.3937 -896.2976 -273.9184 -5.9201 18.1133 11.9631</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"
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                                 x3="-1.217897"
                                 y3="-1.287605"
                                 z3="0.127343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.663627"
                                 y3="1.040219"
                                 z3="0.508969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.176797"
                                 y3="1.174496"
                                 z3="0.210678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.354862"
                                 y3="-0.589493"
                                 z3="0.390873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.33173"
                                 y3="-0.099111"
                                 z3="0.07262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.977161"
                                 y3="1.39906"
                                 z3="-1.080434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.137943"
                                 y3="1.023466"
                                 z3="1.398566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="2.424942"
                                 z3="0.454938">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.212545"
                                 z3="0.047766">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 y3="-2.451558"
                                 z3="-0.180301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.075291"
                                 y3="-0.134757"
                                 z3="0.359569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 y3="0.777745"
                                 z3="-0.826469">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
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                                 y3="2.072582"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.269328"
                                 y3="1.490181"
                                 z3="-1.917265">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="4.570342"
                                 y3="2.32079"
                                 z3="-0.974895">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="4.642328"
                                 y3="0.542531"
                                 z3="-1.253368">
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                                 id="a21"
                                 x3="4.796894"
                                 y3="0.161316"
                                 z3="1.229804">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="4.736734"
                                 y3="1.943062"
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                           </atom>
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                                 y3="0.859279"
                                 z3="2.309073">
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                                 id="a24"
                                 x3="1.755753"
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                                 x3="1.647777"
                                 y3="2.581983"
                                 z3="-0.393031">
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                                 x3="0.384841"
                                 y3="0.910382"
                                 z3="0.349396">
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                                 y3="-1.391745"
                                 z3="-0.237909">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="2.724823"
                                 y3="-3.451953"
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.428641"
                                 y3="-0.017942"
                                 z3="-1.488891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.554609"
                                 y3="2.354265"
                                 z3="-2.187654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.770048"
                                 y3="2.888774"
                                 z3="-0.579611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.400642 0.000000 5.038077 4.851465 0.000000 2.263500 2.351634 6.768065 0.000000 3.743710 4.177482 1.534690 5.716563 0.000000 5.972061 5.871410 1.535571 7.738064 2.506290 0.000000 5.970099 5.869402 1.535477 7.730408 2.506136 2.512441 0.000000 5.145122 4.226478 1.530257 6.434251 2.552845 2.474984 2.475093 0.000000 2.498861 2.822015 2.540618 4.330747 1.405763 3.585174 3.584269 2.825620 0.000000 4.228345 5.269879 2.527806 6.420894 1.411181 3.034056 3.033311 3.853791 2.468243 0.000000 1.401987 2.947191 3.834892 3.605533 2.423032 4.744801 4.742486 4.244642 1.419847 2.830404 0.000000 3.671271 5.314571 3.822973 5.934427 2.424483 4.344763 4.342883 4.976056 2.833720 1.413526 2.436384 0.000000 2.368557 4.341114 4.341294 4.608534 2.806718 5.058990 5.056182 5.143526 2.464620 2.455196 1.414000 1.407343 0.000000 1.455374 1.253937 5.414864 1.358332 4.416497 6.407681 6.405098 5.095172 3.015532 5.238165 2.518801 4.947146 3.748672 0.000000 3.691169 2.933526 7.739564 1.484786 6.870686 8.702854 8.720577 7.152836 5.465011 7.721100 4.961275 7.349307 6.056665 2.485216 0.000000 4.463540 3.657221 8.309507 2.500509 7.495864 9.060236 9.464660 7.676506 6.125611 8.354748 5.671166 8.003480 6.739498 3.337208 1.519439 0.000000 5.328438 4.006657 8.474675 3.580797 7.876042 9.131097 9.685542 7.650885 6.560283 8.872635 6.369423 8.707085 7.546362 4.084488 2.535242 1.354803 0.000000 5.659655 5.515716 2.153220 7.316586 2.713776 1.099826 3.459342 2.717526 3.480706 3.328268 4.550951 4.433375 4.954232 6.032358 8.234393 8.428804 8.446429 0.000000 6.909352 6.534836 2.159060 8.552422 3.458987 1.101176 2.739222 2.660442 4.474433 4.049002 5.727740 5.401729 6.120274 7.209365 9.415335 9.752508 9.704596 1.808483 0.000000 6.292694 6.566475 2.165777 8.242576 2.740221 1.098179 2.741980 3.436903 4.015198 2.715058 4.968627 4.002410 4.971114 6.941664 9.325529 9.712743 9.889477 1.795531 1.801370 0.000000 6.284305 6.559756 2.165609 8.229134 2.735677 2.746119 1.098179 3.437133 4.009224 2.709133 4.960051 3.994186 4.961487 6.933390 9.336286 10.086162 10.399657 3.742109 3.094406 2.517013 0.000000 6.910220 6.537720 2.158764 8.549586 3.458746 2.734779 1.101150 2.664458 4.475736 4.045958 5.727376 5.398363 6.117853 7.210996 9.436516 10.132294 10.230694 3.737179 2.499022 3.081460 1.801620 0.000000 5.660165 5.512219 2.153347 7.304945 2.718085 3.459538 1.099843 2.713482 3.482361 3.334322 4.551766 4.438113 4.956258 6.029639 8.267133 9.155470 9.439774 4.281938 3.738369 3.741566 1.795446 1.808374 0.000000 4.831873 3.750335 2.163729 5.957983 2.800829 3.440714 2.706077 1.099123 2.744436 4.133119 4.081727 5.104755 5.095897 4.657433 6.626724 7.325306 7.363593 3.723502 3.673151 4.290468 3.725222 3.004955 2.478914 0.000000 6.241890 5.186257 2.141224 7.454055 3.482184 2.669368 2.664163 1.100591 3.916963 4.656518 5.336804 5.889972 6.181467 6.131956 8.080768 8.561333 8.417193 3.057590 2.380428 3.661217 3.659941 2.378683 3.043474 1.798664 0.000000 4.843201 3.762452 2.164114 5.974878 2.805867 2.701454 3.440890 1.099119 2.753898 4.137268 4.092390 5.111308 5.105284 4.669939 6.619337 6.957944 6.844915 2.478859 2.991349 3.723826 4.290706 3.673547 3.723151 1.802559 1.798927 0.000000 2.729327 2.058772 2.807850 4.029482 2.210443 3.897176 3.898630 2.466900 1.089358 3.474916 2.154028 3.921975 3.431357 2.672952 4.932385 5.570162 5.848233 3.714052 4.611010 4.564030 4.560967 4.615835 3.717313 2.214317 3.545725 2.222714 0.000000 5.321145 6.290689 2.760465 7.513995 2.204020 2.917379 2.917811 4.259857 3.469150 1.094265 3.924376 2.167251 3.435856 6.320112 8.804401 9.419995 9.895942 3.434924 3.815378 2.253443 2.250852 3.811117 3.442792 4.665129 4.860782 4.666631 4.401195 0.000000 4.535564 6.353891 4.696233 6.773166 3.417158 5.048651 5.046861 5.960430 3.927438 2.170396 3.427416 1.093718 2.167674 5.891714 8.224211 8.865759 9.631584 5.181934 6.082625 4.501814 4.493970 6.078280 5.187463 6.123836 6.815269 6.129646 5.015613 2.481017 0.000000 2.548453 4.844821 5.434236 4.565531 3.899597 6.116205 6.112977 6.198398 3.446353 3.451990 2.167916 2.186060 1.093040 4.003320 6.048197 6.723154 7.675275 5.958649 7.188816 5.979229 5.968883 7.186000 5.960160 6.099296 7.250708 6.109323 4.315160 4.343887 2.517827 0.000000 2.315618 3.223748 7.236071 1.021728 6.031933 8.169262 8.165449 7.089360 4.713958 6.529531 3.715028 5.830785 4.438263 2.046356 2.183720 3.020228 4.258480 7.752224 9.058745 8.558320 8.547963 9.058788 7.748629 6.650261 8.147185 6.663364 4.629494 7.618415 6.545940 4.156870 0.000000 4.324753 3.874820 8.620976 2.096538 7.689245 9.651118 9.508961 8.081277 6.291001 8.458378 5.660149 7.977225 6.637506 3.297575 1.105869 2.172027 3.249094 9.229294 10.384059 10.232167 10.091826 10.257608 8.975509 7.480578 9.017065 7.619295 5.828262 9.547733 8.788095 6.493403 2.415799 0.000000 3.995824 2.593381 7.412941 2.103194 6.723129 8.449046 8.326894 6.655832 5.339697 7.718196 5.098900 7.528464 6.330702 2.606813 1.102535 2.165059 2.655219 8.046131 9.064803 9.158279 9.040232 8.957050 7.825859 6.045013 7.508666 6.174259 4.638410 8.773708 8.476633 6.485860 3.002195 1.786871 0.000000 4.685576 4.391637 8.852345 2.856701 7.916329 9.520705 10.046963 8.362439 6.575573 8.633222 5.936597 8.134854 6.834012 3.830849 2.236021 1.099619 2.129214 8.838133 10.281708 10.089302 10.582296 10.772790 9.782058 8.079717 9.289277 7.618150 6.167468 9.697971 8.907044 6.668489 3.020560 2.600134 3.128862 0.000000 6.117966 4.913068 9.131337 4.489253 8.562841 9.643287 10.420056 8.315219 7.299938 9.530567 7.113569 9.363680 8.233154 4.978878 3.535788 2.141188 1.095349 8.870266 10.197379 10.398693 11.119427 10.936386 10.257990 8.136875 9.040613 7.426096 6.618043 10.528358 10.259387 8.339916 5.059594 4.170569 3.748280 2.476187 0.000000 5.528083 3.775184 8.167966 3.878521 7.732278 8.887279 9.313693 7.189220 6.443994 8.847916 6.458760 8.832261 7.742615 4.157585 2.793666 2.144854 1.096820 8.269035 9.365989 9.723767 10.111349 9.775263 9.031837 6.839939 7.873468 6.427863 5.599105 9.845523 9.817986 7.996425 4.721403 3.551201 2.452678 3.116011 1.867361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8432436 0.2105096 0.1808907</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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8652 LenP2D= 27806.</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= 208 RedAO= T EigKep= 5.89D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 36 MxSgA2= 36.</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">-765.086699399781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.000946797634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085752602147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.320643956960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319697159326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.241502934541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079141022419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.414562046051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173059111510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455004151863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040442105812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455571551563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567399700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455868867518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000297315955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455889082970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020215453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455942460896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053377926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455941977529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000483367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943011033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001033505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943086893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943110673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943113469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943113600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943113624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.455943113612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-765.455943114</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">7.627401804068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.179512046663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.444887812387e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   402653184 MDV=   166264559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264559 LenY=   166220854</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.25608104e+00 1.50520920e+00 -8.11015365e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018070950 -0.002897413 -0.028052497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011174352 0.008566763 0.033891391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919571 0.000286177 -0.000807361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032606468 -0.017604095 -0.012326979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030291538 0.055098296 -0.008104014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769870 0.005918249 0.000922181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003131138 0.004416411 -0.002344378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008256973 0.003095976 0.002412508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038104564 -0.003836393 -0.015684676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014200883 -0.034803387 0.018594512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021365491 -0.009095833 0.009101718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741591 -0.010906553 0.003702593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004838058 -0.013183547 0.001551997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047132692 0.002796843 -0.014274015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008879 0.001850297 0.002983715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006751761 0.003876946 -0.000185486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483402 0.008816303 0.006961196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254212 -0.002534374 -0.002176030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003415761 0.003445405 -0.001143729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424046 -0.003716155 0.000265761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382988 -0.002985190 0.002186828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002624486 0.004191628 0.000861958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002310785 -0.000903480 0.002457656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585477 -0.000729630 -0.001015791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003105403 0.002508251 0.000357846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003458478 -0.000705013 -0.001381083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398426 0.005392606 -0.001376988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006385529 0.001311689 0.002194521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523425 -0.004171340 0.002241003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741714 -0.002620216 -0.000501826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002255668 -0.002356976 -0.005000415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005890628 -0.005744263 -0.001281122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785933 0.000636668 0.004808530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023894 -0.000390480 -0.009210941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382455 0.007932170 0.001297874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204458 -0.000956340 0.008073540</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055098296</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012127393</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">-765.481781081629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481799999966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018918337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481799432963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000567003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800135969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000703006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800137543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800146577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800146983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800147018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481800147048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-765.481800147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.616792174325e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.135285111849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423527758595e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   402653184 MDV=   166264559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264559 LenY=   166220854</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=  21736 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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.927770 -18.862581 -14.285176 -14.140044 -10.161594 -10.105799 -10.102819 -10.094972 -10.094961 -10.093692 -10.050131 -10.045317 -10.043734 -10.036527 -10.034639 -9.992046 -9.978457 -1.126927 -1.081434 -1.054822 -0.965977 -0.918682 -0.836733 -0.832004 -0.828990 -0.815621 -0.797688 -0.755822 -0.737892 -0.698181 -0.681971 -0.656225 -0.636753 -0.623718 -0.613823 -0.600203 -0.590059 -0.578567 -0.557391 -0.542457 -0.536285 -0.532453 -0.526473 -0.522252 -0.513401 -0.508238 -0.507701 -0.504916 -0.497268 -0.496474 -0.476657 -0.471386 -0.461087 -0.452518 -0.435900 -0.429515 -0.417765 -0.397261 -0.369133 -0.345158 -0.342296 -0.326678 -0.315657 -0.181649 -0.172428 -0.126794 -0.118985 -0.110333 -0.084811 -0.079123 -0.076387 -0.069731 -0.046315 -0.036908 -0.033491 -0.030810 -0.014607 -0.005950 -0.003396 0.001532 0.011802 0.019141 0.022109 0.034239 0.037407 0.042014 0.042546 0.047809 0.055045 0.069165 0.072698 0.077347 0.079345 0.084265 0.095137 0.104880 0.118884 0.125322 0.131178 0.136011 0.141000 0.146518 0.152402 0.156772 0.159777 0.162255 0.177079 0.182560 0.185574 0.193143 0.208095 0.214971 0.216711 0.220221 0.224749 0.234100 0.240569 0.244489 0.254712 0.256389 0.265325 0.268474 0.273634 0.283792 0.286320 0.298452 0.315733 0.321925 0.329159 0.343448 0.355778 0.369405 0.376631 0.388618 0.398815 0.411002 0.447841 0.454347 0.478344 0.483538 0.486378 0.502407 0.517172 0.522376 0.535126 0.551985 0.555224 0.583133 0.595859 0.639575 0.653234 0.701199 0.702925 0.712382 0.734179 0.755693 0.770519 0.778539 0.791845 0.800215 0.808860 0.817828 0.838205 0.846891 0.890167 0.895957 0.924543 0.932415 0.938981 0.949944 0.970660 0.984387 0.985778 0.995368 1.011766 1.018093 1.033484 1.057082 1.069112 1.071708 1.100475 1.137311 1.144316 1.204402 1.243959 1.285294 1.338489 1.372133 1.452791 1.606352 1.630306 22.164738 22.257640 22.313284 22.373194 22.411651 22.411882 22.422197 22.453088 22.489341 22.516688 22.575105 22.592925 22.648991 31.334789 31.376659 41.410245 41.426459</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.115251 29.117244 22.049767 22.045344 15.959656 15.956481 15.955771 15.955835 15.955966 15.955758 15.954340 15.951977 15.955480 15.953968 15.958477 15.957134 15.956980 2.452426 1.797637 2.739138 2.047550 1.578906 1.504661 1.604560 1.434790 1.620255 1.640361 1.557953 1.689725 1.628115 1.568945 1.522695 1.494513 1.380821 1.261413 1.410900 1.386421 1.277456 1.332531 1.027729 1.234630 1.458855 1.427313 1.341322 1.325614 1.209453 1.126357 1.634055 1.729377 1.203696 1.246548 1.499488 1.236444 1.524981 2.305961 1.267327 1.626258 1.248246 1.180568 2.371302 1.898791 1.777642 1.250452 1.514495 1.573482 1.794620 1.999142 1.802507 1.681441 1.851032 1.743046 1.664276 2.581497 1.605921 1.350221 1.321159 1.098730 1.369835 1.341124 1.114880 1.435525 1.396828 1.529785 1.291084 1.243955 1.625233 1.328762 1.108019 1.447624 1.955168 1.579969 1.437563 1.470528 1.367343 1.369428 1.413045 1.413622 1.619894 1.170329 1.449086 1.040987 1.536778 1.421177 1.679618 1.191920 1.537004 1.739168 1.398300 1.368801 1.495846 1.786324 1.516509 1.383840 1.100654 1.797847 1.709041 1.573625 1.829297 1.563802 1.998675 1.493323 1.812206 1.743139 2.047368 2.039124 1.838485 1.944267 1.599629 1.738914 1.748718 1.943946 1.811149 2.269658 1.607241 1.947519 2.941574 2.033168 2.070298 2.635087 2.763080 3.082931 2.015574 2.333636 2.342851 2.357949 2.052045 2.643085 2.475791 2.209898 2.666697 2.481166 2.916993 2.713171 2.640844 2.758767 2.759617 3.086355 2.863922 2.889001 2.992887 2.796441 2.878978 2.858934 2.862370 2.923287 2.790599 2.742509 2.640161 2.852681 2.640035 2.797211 2.603429 2.660177 2.700080 2.603120 2.729700 2.940871 2.653034 2.515501 2.803620 2.625774 2.749066 2.805251 2.903834 3.142359 3.114803 3.174927 3.521456 4.441398 5.138397 5.047763 57.403508 57.395400 57.396505 57.387172 57.400547 57.397882 57.403850 57.406515 57.393612 57.395317 57.399911 57.396001 57.385303 80.066987 80.073171 105.844440 105.845676</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.616792174325D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4675.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T11:52:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.305780 -0.230085 -0.236251 -0.345915 0.664521 -0.566985 -0.566782 -0.615566 -0.507181 -0.392649 0.368934 -0.224732 -0.350017 0.253197 -0.484005 -0.022759 -0.550435 0.283394 0.261826 0.272105 0.271585 0.260678 0.289782 0.285197 0.272423 0.279069 0.293313 0.262144 0.265405 0.281734 0.333723 0.247235 0.257219 0.231349 0.229259 0.235047</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="58">-10.10580 -10.10282 -10.09497 -10.09496 -10.09369 -10.05013 -10.04532 -10.04373 -10.03653 -10.03464 -9.99205 -9.97846 -1.12693 -1.08143 -1.05482 -0.96598 -0.91868 -0.83673 -0.83200 -0.82899 -0.81562 -0.79769 -0.75582 -0.73789 -0.69818 -0.68197 -0.65622 -0.63675 -0.62372 -0.61382 -0.60020 -0.59006 -0.57857 -0.55739 -0.54246 -0.53628 -0.53245 -0.52647 -0.52225 -0.51340 -0.50824 -0.50770 -0.50492 -0.49727 -0.49647 -0.47666 -0.47139 -0.46109 -0.45252 -0.43590 -0.42951 -0.41777 -0.39726 -0.36913 -0.34516 -0.34230 -0.32668 -0.31566</array>
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                           <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>
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                           <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>
                        </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="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.13231 0.85938 0.94487 0.89568 1.00693 1.16787 1.26553 0.21913 0.35819 0.47373 1.13250 0.85921 0.97226 0.85517 1.25662 1.04714 1.08614 0.41214 0.24818 0.40950 1.15947 0.83078 0.82453 0.83909 0.99989 0.99274 0.99050 0.19206 0.22354 0.18335 1.15912 0.83119 0.82574 0.70094 0.94735 0.99637 1.17605 0.07322 0.17187 0.46405 1.17442 0.81390 0.75763 0.35663 0.89595 0.79352 0.86512 -0.31227 -0.16398 0.22892 1.17432 0.81418 0.73999 0.71522 0.90786 0.97830 0.77836 0.17082 0.19178 0.08708 1.17432 0.81418 0.74002 0.71526 0.87143 0.98367 0.80943 0.14837 0.19264 0.10845 1.17430 0.81419 0.73887 0.72515 0.90601 0.78038 0.98445 0.15840 0.10395 0.21017 1.17426 0.81393 0.74323 0.61224 0.90548 0.95843 0.79241 0.05265 0.16775 0.24763 1.17431 0.81411 0.74914 0.53102 0.94091 0.89887 0.79820 0.19038 0.04166 0.23944 1.17445 0.81392 0.77466 0.32358 0.75561 0.96250 0.81136 -0.04911 -0.10313 0.18168 1.17441 0.81411 0.75775 0.54528 0.91941 0.93848 0.74624 -0.00024 0.09678 0.22007 1.17437 0.81404 0.75402 0.58052 0.92790 0.92912 0.76423 0.07961 0.15277 0.21758 1.17454 0.81433 0.80187 0.13838 0.84825 0.81789 0.79375 0.06140 0.09044 0.15239 1.17431 0.81424 0.73526 0.68336 0.82574 0.89327 0.92434 0.11038 0.18326 0.11670 1.17449 0.81421 0.76241 0.43057 0.77816 0.93881 0.85742 0.20658 0.02821 0.02952 1.17449 0.81429 0.76154 0.58309 0.76205 0.92878 0.90710 0.25511 0.10364 0.23939 0.50616 0.21170 0.50800 0.23394 0.50928 0.21878 0.50928 0.21844 0.50802 0.23401 0.50618 0.21205 0.50687 0.20943 0.50822 0.23068 0.50682 0.20933 0.50018 0.16530 0.51328 0.24138 0.51142 0.22889 0.50755 0.20727 0.48663 0.16937 0.51004 0.24104 0.50837 0.24090 0.51356 0.25818 0.51113 0.25616 0.51123 0.26326</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.323617 -0.278845 -0.235955 -0.345913 0.590165 -0.557911 -0.557772 -0.595868 -0.468004 -0.378044 0.354473 -0.212288 -0.394157 0.306763 -0.460863 -0.020381 -0.529474 0.282147 0.258063 0.271933 0.272281 0.257975 0.281770 0.283703 0.261094 0.283855 0.334520 0.245340 0.259692 0.285189 0.344006 0.248919 0.250721 0.228261 0.232710 0.225511</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.67366573e+00 9.00271585e-01 1.91954775e-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">9.3375 2.2883 0.4879</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6262</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.7583 -75.7016 -95.4286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.3367 3.1070 1.5182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.8712 -12.0721 -31.7991 18.3367 3.1070 1.5182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">97.6363 -32.9777 -6.6478 35.1666 30.3433 -1.3868 1.9480 4.3286 -8.7645 13.5252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4808.0985 -1192.9916 -383.1040 357.5142 -60.1168 124.5027 27.2300 -108.3206 -0.7979 -991.4163 -957.1943 -299.1762 -11.2153 -34.1310 48.7294</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">-765.4818001</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.243E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.6171552,-8.97528,-23.6418753,13.6328831,2.3099446,1.1287404</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.5942221 0.6506495 0.117218</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="-1.21789669"
                        y3="-1.28760522"
                        z3="0.1273429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041186 0.000048382 0.000003441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000286 0.000047700 0.000018432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000052497 0.000081036 0.000005374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006143 0.000023631 0.000057950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023406 -0.000067268 0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031805 -0.000036460 0.000012085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020985 -0.000031059 -0.000009853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024105 -0.000007059 -0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010748 0.000034046 -0.000028352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050980 0.000027446 0.000007331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000083028 -0.000025989 0.000036774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026822 -0.000004635 -0.000001410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000027413 -0.000003723 -0.000010352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008790 -0.000090784 -0.000078303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010158 -0.000005954 -0.000015701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003220 0.000008857 0.000008038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009721 0.000022206 -0.000011679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005824 -0.000004284 0.000001252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008504 -0.000004359 -0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013194 -0.000002938 -0.000002412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004501 -0.000002987 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004092 -0.000004524 0.000002344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000557 0.000004330 0.000002335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013943 0.000010704 0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002756 0.000001651 -0.000003725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004900 0.000002575 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003671 -0.000007434 0.000010079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002642 -0.000008757 0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002106 -0.000004209 0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005679 -0.000002151 0.000008839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000291 0.000001569 -0.000007755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002129 0.000001143 -0.000007317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000014202 0.000003946 0.000009245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000016677 0.000000458 0.000002155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006929 -0.000004815 -0.000011252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000050 -0.000000290 -0.000000659</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.66362696"
                        y3="1.04021903"
                        z3="0.5089695"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1767975"
                        y3="1.1744955"
                        z3="0.21067757"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.35486218"
                        y3="-0.5894927"
                        z3="0.39087305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3317303"
                        y3="-0.09911118"
                        z3="0.07262004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.9771605"
                        y3="1.39906008"
                        z3="-1.08043356"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.1379432"
                        y3="1.02346572"
                        z3="1.39856579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.32920881"
                        y3="2.42494162"
                        z3="0.45493821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.93235762"
                        y3="-0.01550904"
                        z3="0.17719994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00087716"
                        y3="-1.32051465"
                        z3="-0.15507967"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17981626"
                        y3="-1.21254483"
                        z3="0.0477659"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22496172"
                        y3="-2.4953817"
                        z3="-0.28037594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.82186572"
                        y3="-2.4515579"
                        z3="-0.18030111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.07529135"
                        y3="-0.13475727"
                        z3="0.35956896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.51074143"
                        y3="0.33353597"
                        z3="0.51952034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.05817771"
                        y3="0.77774475"
                        z3="-0.82646875"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1280099"
                        y3="2.0725816"
                        z3="-1.21891328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.26932756"
                        y3="1.4901809"
                        z3="-1.91726463"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.57034203"
                        y3="2.32078993"
                        z3="-0.97489519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.6423283"
                        y3="0.54253086"
                        z3="-1.25336803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.79689359"
                        y3="0.16131628"
                        z3="1.22980351"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.73673435"
                        y3="1.9430617"
                        z3="1.48980452"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.54323847"
                        y3="0.85927887"
                        z3="2.3090729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75575307"
                        y3="2.30714934"
                        z3="1.38517719"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.01252735"
                        y3="3.2828614"
                        z3="0.54631189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64777748"
                        y3="2.5819832"
                        z3="-0.39303148"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.38484114"
                        y3="0.91038228"
                        z3="0.34939643"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.08967576"
                        y3="-1.39174533"
                        z3="-0.2379088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72482335"
                        y3="-3.45195301"
                        z3="-0.45737722"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.2153944"
                        y3="-3.35589095"
                        z3="-0.27574912"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.51130805"
                        y3="-1.58760411"
                        z3="0.23847118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.28777614"
                        y3="-0.19627883"
                        z3="1.1012929"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.18178672"
                        y3="1.20717075"
                        z3="1.10614936"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.42864071"
                        y3="-0.01794154"
                        z3="-1.48889088"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.5546093"
                        y3="2.3542649"
                        z3="-2.18765355"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.77004849"
                        y3="2.88877356"
                        z3="-0.57961087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19N2O2)]</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="-1.2179"
                        y3="-1.28761"
                        z3="0.12734"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.66363"
                        y3="1.04022"
                        z3="0.50897"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1768"
                        y3="1.1745"
                        z3="0.21068"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.35486"
                        y3="-0.58949"
                        z3="0.39087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33173"
                        y3="-0.09911"
                        z3="0.07262"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.97716"
                        y3="1.39906"
                        z3="-1.08043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.13794"
                        y3="1.02347"
                        z3="1.39857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.32921"
                        y3="2.42494"
                        z3="0.45494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.93236"
                        y3="-0.01551"
                        z3="0.1772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00088"
                        y3="-1.32052"
                        z3="-0.15508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17982"
                        y3="-1.21254"
                        z3="0.04777"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22496"
                        y3="-2.49538"
                        z3="-0.28038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.82187"
                        y3="-2.45156"
                        z3="-0.1803"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.07529"
                        y3="-0.13476"
                        z3="0.35957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.51074"
                        y3="0.33354"
                        z3="0.51952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.05818"
                        y3="0.77775"
                        z3="-0.82647"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.12801"
                        y3="2.07258"
                        z3="-1.21891"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.26933"
                        y3="1.49018"
                        z3="-1.91727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.57034"
                        y3="2.32079"
                        z3="-0.9749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.64233"
                        y3="0.54253"
                        z3="-1.25337"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.79689"
                        y3="0.16132"
                        z3="1.2298"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.73673"
                        y3="1.94306"
                        z3="1.48981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.54324"
                        y3="0.85928"
                        z3="2.30907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75575"
                        y3="2.30715"
                        z3="1.38518"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.01253"
                        y3="3.28286"
                        z3="0.54631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64778"
                        y3="2.58198"
                        z3="-0.39303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.38484"
                        y3="0.91038"
                        z3="0.3494"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.08968"
                        y3="-1.39175"
                        z3="-0.23791"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72482"
                        y3="-3.45195"
                        z3="-0.45738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.21539"
                        y3="-3.35589"
                        z3="-0.27575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.51131"
                        y3="-1.5876"
                        z3="0.23847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.28778"
                        y3="-0.19628"
                        z3="1.10129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.18179"
                        y3="1.20717"
                        z3="1.10615"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.42864"
                        y3="-0.01794"
                        z3="-1.48889"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.55461"
                        y3="2.35427"
                        z3="-2.18765"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.77005"
                        y3="2.88877"
                        z3="-0.57961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;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-23431.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=000047068-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000122 0.000035 0.092585 0.028888</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">-6.515811e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1184.5963089513</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-1.217897"
                                 y3="-1.287605"
                                 z3="0.127343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.663627"
                                 y3="1.040219"
                                 z3="0.508969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.176797"
                                 y3="1.174496"
                                 z3="0.210678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.354862"
                                 y3="-0.589493"
                                 z3="0.390873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.33173"
                                 y3="-0.099111"
                                 z3="0.07262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.977161"
                                 y3="1.39906"
                                 z3="-1.080434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.137943"
                                 y3="1.023466"
                                 z3="1.398566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.329209"
                                 y3="2.424942"
                                 z3="0.454938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.932358"
                                 y3="-0.015509"
                                 z3="0.1772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.000877"
                                 y3="-1.320515"
                                 z3="-0.15508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.179816"
                                 y3="-1.212545"
                                 z3="0.047766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.224962"
                                 y3="-2.495382"
                                 z3="-0.280376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.821866"
                                 y3="-2.451558"
                                 z3="-0.180301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.075291"
                                 y3="-0.134757"
                                 z3="0.359569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.510741"
                                 y3="0.333536"
                                 z3="0.51952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.058178"
                                 y3="0.777745"
                                 z3="-0.826469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.12801"
                                 y3="2.072582"
                                 z3="-1.218913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.269328"
                                 y3="1.490181"
                                 z3="-1.917265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.570342"
                                 y3="2.32079"
                                 z3="-0.974895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.642328"
                                 y3="0.542531"
                                 z3="-1.253368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.796894"
                                 y3="0.161316"
                                 z3="1.229804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.736734"
                                 y3="1.943062"
                                 z3="1.489805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.543238"
                                 y3="0.859279"
                                 z3="2.309073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.755753"
                                 y3="2.307149"
                                 z3="1.385177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.012527"
                                 y3="3.282861"
                                 z3="0.546312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.647777"
                                 y3="2.581983"
                                 z3="-0.393031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.384841"
                                 y3="0.910382"
                                 z3="0.349396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.089676"
                                 y3="-1.391745"
                                 z3="-0.237909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.724823"
                                 y3="-3.451953"
                                 z3="-0.457377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.215394"
                                 y3="-3.355891"
                                 z3="-0.275749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.511308"
                                 y3="-1.587604"
                                 z3="0.238471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.287776"
                                 y3="-0.196279"
                                 z3="1.101293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.181787"
                                 y3="1.207171"
                                 z3="1.106149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.428641"
                                 y3="-0.017942"
                                 z3="-1.488891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.554609"
                                 y3="2.354265"
                                 z3="-2.187654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.770048"
                                 y3="2.888774"
                                 z3="-0.579611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.400641 0.000000 5.038077 4.851465 0.000000 2.263499 2.351634 6.768064 0.000000 3.743710 4.177481 1.534690 5.716563 0.000000 5.972062 5.871410 1.535572 7.738065 2.506291 0.000000 5.970099 5.869402 1.535477 7.730408 2.506136 2.512442 0.000000 5.145122 4.226478 1.530256 6.434251 2.552845 2.474984 2.475093 0.000000 2.498862 2.822015 2.540618 4.330747 1.405763 3.585174 3.584268 2.825621 0.000000 4.228345 5.269879 2.527807 6.420894 1.411181 3.034056 3.033312 3.853791 2.468243 0.000000 1.401987 2.947191 3.834892 3.605533 2.423033 4.744802 4.742486 4.244643 1.419848 2.830404 0.000000 3.671272 5.314571 3.822974 5.934427 2.424484 4.344764 4.342883 4.976057 2.833720 1.413526 2.436385 0.000000 2.368557 4.341115 4.341294 4.608534 2.806718 5.058991 5.056182 5.143526 2.464620 2.455195 1.414000 1.407343 0.000000 1.455373 1.253936 5.414863 1.358332 4.416497 6.407681 6.405097 5.095172 3.015532 5.238164 2.518800 4.947146 3.748672 0.000000 3.691168 2.933525 7.739563 1.484786 6.870685 8.702854 8.720577 7.152836 5.465011 7.721099 4.961274 7.349306 6.056665 2.485216 0.000000 4.463540 3.657221 8.309507 2.500509 7.495864 9.060236 9.464661 7.676506 6.125612 8.354749 5.671166 8.003481 6.739499 3.337209 1.519439 0.000000 5.328437 4.006657 8.474675 3.580797 7.876041 9.131098 9.685542 7.650886 6.560283 8.872635 6.369423 8.707086 7.546362 4.084488 2.535242 1.354803 0.000000 5.659656 5.515716 2.153221 7.316587 2.713776 1.099826 3.459342 2.717526 3.480706 3.328269 4.550951 4.433376 4.954233 6.032358 8.234393 8.428805 8.446430 0.000000 6.909353 6.534836 2.159060 8.552422 3.458987 1.101176 2.739222 2.660441 4.474432 4.049002 5.727740 5.401729 6.120274 7.209365 9.415334 9.752508 9.704596 1.808483 0.000000 6.292694 6.566475 2.165777 8.242576 2.740221 1.098178 2.741980 3.436903 4.015197 2.715058 4.968627 4.002410 4.971114 6.941663 9.325529 9.712743 9.889477 1.795530 1.801370 0.000000 6.284306 6.559756 2.165610 8.229134 2.735677 2.746119 1.098180 3.437134 4.009224 2.709133 4.960052 3.994186 4.961487 6.933390 9.336286 10.086163 10.399657 3.742109 3.094406 2.517014 0.000000 6.910220 6.537720 2.158764 8.549585 3.458747 2.734779 1.101150 2.664458 4.475736 4.045959 5.727376 5.398363 6.117853 7.210995 9.436515 10.132294 10.230694 3.737179 2.499022 3.081460 1.801621 0.000000 5.660165 5.512219 2.153347 7.304945 2.718085 3.459539 1.099843 2.713482 3.482360 3.334323 4.551766 4.438113 4.956258 6.029639 8.267133 9.155470 9.439774 4.281938 3.738369 3.741566 1.795446 1.808375 0.000000 4.831873 3.750335 2.163728 5.957983 2.800829 3.440715 2.706077 1.099123 2.744436 4.133119 4.081727 5.104755 5.095896 4.657432 6.626723 7.325306 7.363593 3.723502 3.673151 4.290468 3.725222 3.004955 2.478914 0.000000 6.241889 5.186256 2.141223 7.454055 3.482184 2.669368 2.664163 1.100590 3.916962 4.656518 5.336804 5.889971 6.181466 6.131955 8.080767 8.561332 8.417193 3.057591 2.380428 3.661217 3.659941 2.378682 3.043473 1.798663 0.000000 4.843200 3.762451 2.164113 5.974878 2.805867 2.701455 3.440890 1.099119 2.753898 4.137269 4.092390 5.111308 5.105283 4.669938 6.619336 6.957943 6.844915 2.478860 2.991350 3.723826 4.290706 3.673547 3.723150 1.802558 1.798927 0.000000 2.729327 2.058772 2.807849 4.029482 2.210443 3.897176 3.898631 2.466900 1.089358 3.474916 2.154028 3.921975 3.431357 2.672951 4.932384 5.570162 5.848233 3.714052 4.611010 4.564029 4.560968 4.615835 3.717313 2.214317 3.545725 2.222713 0.000000 5.321145 6.290689 2.760466 7.513995 2.204020 2.917379 2.917812 4.259857 3.469149 1.094266 3.924376 2.167251 3.435856 6.320112 8.804400 9.419996 9.895942 3.434924 3.815377 2.253443 2.250853 3.811118 3.442793 4.665128 4.860781 4.666631 4.401195 0.000000 4.535564 6.353891 4.696233 6.773166 3.417158 5.048651 5.046861 5.960430 3.927438 2.170396 3.427416 1.093718 2.167673 5.891713 8.224211 8.865759 9.631584 5.181935 6.082625 4.501814 4.493970 6.078280 5.187463 6.123835 6.815269 6.129645 5.015612 2.481017 0.000000 2.548453 4.844820 5.434236 4.565531 3.899597 6.116205 6.112977 6.198399 3.446353 3.451990 2.167916 2.186061 1.093040 4.003320 6.048196 6.723154 7.675275 5.958649 7.188817 5.979229 5.968884 7.186000 5.960160 6.099295 7.250708 6.109323 4.315160 4.343888 2.517827 0.000000 2.315617 3.223748 7.236071 1.021728 6.031933 8.169262 8.165448 7.089360 4.713958 6.529531 3.715028 5.830785 4.438264 2.046356 2.183720 3.020228 4.258480 7.752224 9.058745 8.558320 8.547964 9.058788 7.748629 6.650261 8.147185 6.663363 4.629494 7.618416 6.545940 4.156870 0.000000 4.324753 3.874820 8.620975 2.096538 7.689245 9.651119 9.508960 8.081277 6.291001 8.458377 5.660148 7.977225 6.637506 3.297575 1.105869 2.172028 3.249094 9.229294 10.384059 10.232167 10.091826 10.257608 8.975508 7.480578 9.017064 7.619294 5.828261 9.547733 8.788095 6.493402 2.415799 0.000000 3.995824 2.593381 7.412941 2.103194 6.723129 8.449047 8.326894 6.655833 5.339698 7.718197 5.098900 7.528465 6.330703 2.606814 1.102535 2.165059 2.655219 8.046132 9.064803 9.158279 9.040233 8.957050 7.825859 6.045014 7.508666 6.174258 4.638410 8.773708 8.476633 6.485860 3.002195 1.786871 0.000000 4.685576 4.391637 8.852345 2.856701 7.916329 9.520706 10.046963 8.362439 6.575574 8.633222 5.936597 8.134854 6.834013 3.830849 2.236021 1.099620 2.129215 8.838134 10.281708 10.089302 10.582297 10.772791 9.782058 8.079717 9.289277 7.618150 6.167468 9.697971 8.907044 6.668489 3.020560 2.600135 3.128862 0.000000 6.117965 4.913068 9.131336 4.489254 8.562840 9.643287 10.420056 8.315219 7.299939 9.530567 7.113569 9.363680 8.233155 4.978878 3.535788 2.141187 1.095350 8.870266 10.197379 10.398692 11.119427 10.936386 10.257990 8.136875 9.040613 7.426095 6.618043 10.528358 10.259387 8.339916 5.059594 4.170569 3.748280 2.476187 0.000000 5.528083 3.775184 8.167965 3.878522 7.732277 8.887279 9.313692 7.189220 6.443994 8.847916 6.458759 8.832261 7.742616 4.157585 2.793666 2.144855 1.096820 8.269035 9.365989 9.723766 10.111350 9.775263 9.031836 6.839938 7.873467 6.427862 5.599104 9.845522 9.817986 7.996425 4.721403 3.551202 2.452677 3.116012 1.867361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19N2O2(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="-1.214951"
                                 y3="1.453759"
                                 z3="-0.145512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.705383"
                                 y3="-0.860769"
                                 z3="-0.55235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.109659"
                                 y3="-1.127876"
                                 z3="-0.022505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.355108"
                                 y3="0.814642"
                                 z3="-0.512508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.294107"
                                 y3="0.168352"
                                 z3="0.077204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.840693"
                                 y3="-1.374974"
                                 z3="1.305092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.130479"
                                 y3="-1.002638"
                                 z3="-1.16265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.240871"
                                 y3="-2.354483"
                                 z3="-0.309429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.899604"
                                 y3="0.123207"
                                 z3="-0.094522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.984726"
                                 y3="1.37083"
                                 z3="0.338977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.174754"
                                 y3="1.34036"
                                 z3="0.000869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.236132"
                                 y3="2.566465"
                                 z3="0.429073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.838782"
                                 y3="2.561183"
                                 z3="0.261741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.091437"
                                 y3="0.324975"
                                 z3="-0.420707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.528305"
                                 y3="-0.076278"
                                 z3="-0.698137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.151658"
                                 y3="-0.506011"
                                 z3="0.61923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.275649"
                                 y3="-1.79865"
                                 z3="1.005495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.091287"
                                 y3="-1.447088"
                                 z3="2.106844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.412811"
                                 y3="-2.312568"
                                 z3="1.226431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.519982"
                                 y3="-0.537096"
                                 z3="1.511301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.803916"
                                 y3="-0.158969"
                                 z3="-0.960896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.707571"
                                 y3="-1.938259"
                                 z3="-1.226755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.584872"
                                 y3="-0.821731"
                                 z3="-2.100328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.716158"
                                 y3="-2.220525"
                                 z3="-1.265883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.904055"
                                 y3="-3.230768"
                                 z3="-0.369502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.515487"
                                 y3="-2.493222"
                                 z3="0.504593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.335851"
                                 y3="-0.787233"
                                 z3="-0.294479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.069837"
                                 y3="1.412135"
                                 z3="0.474059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.75291"
                                 y3="3.508878"
                                 z3="0.6316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.253401"
                                 y3="3.481756"
                                 z3="0.329654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.491318"
                                 y3="1.816588"
                                 z3="-0.365952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.261736"
                                 y3="0.474947"
                                 z3="-1.315533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.195606"
                                 y3="-0.958299"
                                 z3="-1.269918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.531573"
                                 y3="0.29919"
                                 z3="1.264583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.755796"
                                 y3="-2.069035"
                                 z3="1.952143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.909886"
                                 y3="-2.624018"
                                 z3="0.382599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8432435 0.2105096 0.1808907</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= 9870 NPrTT= 49869 LenC2= 8652 LenP2D= 27806.</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= 208 RedAO= T EigKep= 5.89D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 36 MxSgA2= 36.</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">-765.130255151853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.023412778070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106842373783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.336121258692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312708480622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.264390484186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071730774506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.445157600048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180767115862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.480079614120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034922014072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481486193765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001406579645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481768488786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282295021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481797898711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029409925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762406907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035491804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762035134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762798964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762857964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762900745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762905721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762905863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481762905855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.481762906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.616793824276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.135285451053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423527996768e+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=240953534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151258 IEndB=      151258 NGot=   402653184 MDV=   166264211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264211 LenY=   166220506</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=  21736 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652612 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=240812869.</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= 21736 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.27D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.10D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.38D-01 7.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 7.76D-05 7.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 6.99D-09 9.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 5.20D-13 1.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 3.22D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 111 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 160.22 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">211.377 2.485 169.047 2.601 1.858 100.250</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.153 -6.671 333.365 12.592 7.846 156.186</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">PT2057.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T12:01:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.92777 -18.86258 -14.28518 -14.14003 -10.16159 -10.10580 -10.10282 -10.09497 -10.09496 -10.09369 -10.05013 -10.04532 -10.04373 -10.03652 -10.03464 -9.99204 -9.97845 -1.12692 -1.08143 -1.05482 -0.96597 -0.91868 -0.83673 -0.83200 -0.82899 -0.81562 -0.79769 -0.75582 -0.73789 -0.69818 -0.68197 -0.65622 -0.63675 -0.62372 -0.61382 -0.60020 -0.59006 -0.57856 -0.55739 -0.54245 -0.53628 -0.53245 -0.52647 -0.52225 -0.51340 -0.50824 -0.50770 -0.50491 -0.49727 -0.49647 -0.47665 -0.47138 -0.46109 -0.45252 -0.43590 -0.42951 -0.41776 -0.39726 -0.36913 -0.34516 -0.34229 -0.32667 -0.31565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.18164 -0.17243 -0.12679 -0.11898 -0.11033 -0.08481 -0.07912 -0.07639 -0.06973 -0.04631 -0.03690 -0.03349 -0.03081 -0.01460 -0.00595 -0.00339 0.00154 0.01181 0.01915 0.02211 0.03424 0.03741 0.04201 0.04255 0.04781 0.05505 0.06917 0.07270 0.07735 0.07934 0.08426 0.09514 0.10490 0.11890 0.12533 0.13119 0.13602 0.14101 0.14652 0.15241 0.15678 0.15979 0.16227 0.17708 0.18257 0.18560 0.19316 0.20809 0.21497 0.21673 0.22022 0.22476 0.23411 0.24058 0.24450 0.25472 0.25638 0.26532 0.26847 0.27364 0.28379 0.28632 0.29846 0.31575 0.32192 0.32915 0.34345 0.35578 0.36940 0.37662 0.38860 0.39881 0.41100 0.44782 0.45432 0.47834 0.48353 0.48639 0.50237 0.51718 0.52238 0.53511 0.55196 0.55522 0.58314 0.59586 0.63957 0.65325 0.70120 0.70292 0.71238 0.73418 0.75570 0.77053 0.77854 0.79185 0.80021 0.80885 0.81783 0.83820 0.84691 0.89018 0.89597 0.92455 0.93242 0.93899 0.94995 0.97067 0.98438 0.98578 0.99536 1.01177 1.01809 1.03349 1.05708 1.06911 1.07172 1.10048 1.13731 1.14433 1.20441 1.24395 1.28531 1.33850 1.37216 1.45279 1.60637 1.63031 22.16474 22.25765 22.31329 22.37319 22.41165 22.41188 22.42220 22.45309 22.48934 22.51669 22.57511 22.59293 22.64899 31.33479 31.37667 41.41025 41.42646</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.323617 -0.278868 -0.236045 -0.345907 0.590224 -0.557834 -0.557692 -0.595822 -0.467833 -0.378137 0.354466 -0.212281 -0.394197 0.306813 -0.460958 -0.020322 -0.529468 0.282133 0.258047 0.271924 0.272274 0.257957 0.281748 0.283694 0.261075 0.283846 0.334460 0.245319 0.259686 0.285191 0.343997 0.248932 0.250746 0.228246 0.232710 0.225495</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 O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.323617 -0.278868 -0.236045 -0.001910 0.590224 0.254270 0.254287 0.232794 -0.133373 -0.132818 0.354466 0.047405 -0.109007 0.306813 0.038720 0.207923 -0.071262</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.57653069e+00 -7.48945252e-01 5.41936166e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11376725e+02 2.48542342e+00 1.69047482e+02 2.60136064e+00 1.85798607e+00 1.00250006e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.7053 -6.5747 -0.0005 0.0006 0.0006 7.9781 17.1434 25.6155 43.9735</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">17.0200 25.4537 43.9344 49.0098 68.8279 91.2207 115.0042 132.8003 189.4306 194.5073 235.7183 252.4474 267.3255 303.9962 316.2968 329.6716 335.4573 354.2652 361.9009 378.0988 410.2164 425.2433 463.9203 476.2172 541.6660 576.5333 593.0238 617.4931 647.6368 668.7383 686.4089 692.3061 697.9918 787.4189 789.7904 833.9999 901.7672 903.4141 909.5786 918.2506 930.5018 933.2973 967.4610 973.7980 985.4416 990.1474 1001.3400 1043.2526 1047.5103 1085.2139 1103.5281 1104.4503 1116.0061 1147.1786 1164.3045 1187.7136 1213.4894 1219.9014 1226.5218 1252.0946 1260.3290 1291.4363 1310.0572 1341.8690 1387.4825 1418.9013 1420.8175 1431.2473 1441.8216 1450.8039 1451.3061 1455.7022 1461.8190 1464.8526 1476.4873 1479.5304 1485.6700 1488.0299 1503.1197 1580.1386 1620.3527 1661.1577 1713.6425 3012.7275 3029.6720 3031.0908 3035.4672 3086.4654 3095.4591 3111.8041 3144.3440 3145.0647 3149.3966 3151.4530 3158.1937 3163.2120 3164.9728 3170.9798 3188.9759 3196.8464 3206.5849 3561.2053</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.5087 3.6581 3.4808 8.0654 3.1428 3.8414 3.0934 2.9385 1.1994 2.9227 4.8407 2.2194 1.2983 3.6521 5.3835 2.9103 1.0776 2.2717 2.8675 3.8422 2.5706 2.3094 3.1311 3.2771 3.0548 2.6904 1.4205 4.3291 3.0001 5.1743 3.6951 2.6442 4.9996 4.0674 1.4828 3.7128 1.7953 2.5794 1.8387 1.8266 1.7084 2.7300 1.9285 1.3664 5.9887 1.3452 1.2351 1.1929 5.7287 1.6133 1.3204 1.4704 1.4958 2.1511 2.6823 1.1808 1.8787 1.8083 2.4699 1.9603 1.2772 1.2289 1.3351 1.2164 6.6338 1.1403 1.1370 1.1769 2.8299 1.0631 1.1196 1.1585 1.1921 1.1771 1.1757 1.2753 1.0615 1.7542 1.0697 6.6465 6.8158 4.6492 9.6731 1.0631 1.0320 1.0322 1.0330 1.0929 1.0671 1.0958 1.1055 1.1052 1.0909 1.1052 1.1049 1.1060 1.1032 1.0932 1.0986 1.0925 1.1150 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0006 0.0014 0.0040 0.0114 0.0088 0.0188 0.0241 0.0305 0.0254 0.0651 0.1585 0.0833 0.0547 0.1989 0.3173 0.1864 0.0714 0.1680 0.2213 0.3236 0.2549 0.2460 0.3970 0.4379 0.5281 0.5269 0.2943 0.9726 0.7414 1.3634 1.0257 0.7467 1.4351 1.4859 0.5449 1.5216 0.8601 1.2403 0.8963 0.9074 0.8715 1.4010 1.0635 0.7635 3.4264 0.7770 0.7296 0.7650 3.7036 1.1195 0.9474 1.0568 1.0976 1.6679 2.1424 0.9814 1.6299 1.5855 2.1892 1.8107 1.1953 1.2076 1.3501 1.2904 7.5243 1.3526 1.3524 1.4205 3.4661 1.3184 1.3895 1.4464 1.5009 1.4881 1.5101 1.6448 1.3804 2.2885 1.4240 9.7776 10.5435 7.5588 16.7362 5.6851 5.5810 5.5875 5.6080 6.1344 6.0242 6.2521 6.4395 6.4409 6.3751 6.4671 6.4933 6.5201 6.5110 6.4765 6.5825 6.5781 6.7549 8.0537</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.3042 0.8955 0.1436 9.2202 0.3706 4.8845 1.1572 1.0408 0.4199 2.7635 0.2155 1.5951 0.2193 15.1115 7.9585 1.9772 0.1945 0.1444 1.2582 1.4639 0.0371 1.3376 4.4214 0.8184 0.8372 19.2319 103.7981 0.2009 18.8786 4.5247 10.7418 65.7268 1.3016 32.0069 37.7722 81.0755 39.9455 96.7806 2.1329 42.4086 35.8983 25.8827 29.2010 150.2985 9.4533 0.7304 5.6852 0.0541 87.9433 3.9955 5.0642 41.6524 4.7505 71.2770 478.2378 30.4807 0.0512 2.2333 35.4346 30.8829 27.2923 0.2881 63.0606 0.9995 33.7339 18.4917 17.0196 10.7256 74.5099 10.1357 61.0145 25.1957 48.1251 52.4276 259.7087 112.2625 36.5998 49.6135 60.6442 35.9994 121.9990 4.4770 280.7120 24.4893 2.7597 4.4088 4.9168 0.3845 9.6656 10.8947 0.3841 0.5612 7.7542 15.8226 0.2730 1.3737 2.2676 3.9503 0.0456 41.4130 17.0003 67.5211</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="g:irspectrum">000047068</scalar>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.887E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.519E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3023075</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3202881</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.594204 0.6506977 0.1171228</array>
                  <array dataType="xsd:double"
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                        z3="0.047766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.224962"
                        y3="-2.495382"
                        z3="-0.280376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.821866"
                        y3="-2.451558"
                        z3="-0.180301"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.075291"
                        y3="-0.134757"
                        z3="0.359569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.510741"
                        y3="0.333536"
                        z3="0.51952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.058178"
                        y3="0.777745"
                        z3="-0.826469"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.12801"
                        y3="2.072582"
                        z3="-1.218913"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.269328"
                        y3="1.490181"
                        z3="-1.917265"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.570342"
                        y3="2.32079"
                        z3="-0.974895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.642328"
                        y3="0.542531"
                        z3="-1.253368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.796894"
                        y3="0.161316"
                        z3="1.229804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.736734"
                        y3="1.943062"
                        z3="1.489805"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.543238"
                        y3="0.859279"
                        z3="2.309073"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.755753"
                        y3="2.307149"
                        z3="1.385177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.012527"
                        y3="3.282861"
                        z3="0.546312"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.647777"
                        y3="2.581983"
                        z3="-0.393031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.384841"
                        y3="0.910382"
                        z3="0.349396"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.089676"
                        y3="-1.391745"
                        z3="-0.237909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.724823"
                        y3="-3.451953"
                        z3="-0.457377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.215394"
                        y3="-3.355891"
                        z3="-0.275749"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.511308"
                        y3="-1.587604"
                        z3="0.238471"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.287776"
                        y3="-0.196279"
                        z3="1.101293"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.181787"
                        y3="1.207171"
                        z3="1.106149"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.428641"
                        y3="-0.017942"
                        z3="-1.488891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.554609"
                        y3="2.354265"
                        z3="-2.187654"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.770048"
                        y3="2.888774"
                        z3="-0.579611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19N2O2/c1-5-9-14-13(16)17-12-8-6-7-11(10-12)15(2,3)4/h5-8,10,14H,1,9H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,6,7,8,16,12,10,13,15,9,5,11,14,4,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:36OO1N4NC3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s1s9;s10;s11s12;s1s2s4;s4;s15;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s4;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
