<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6358"
                        y3="-0.6707"
                        z3="-0.1991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.0980"
                        y3="-0.4047"
                        z3="-0.4441"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9793"
                        y3="3.3299"
                        z3="0.4658"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9393"
                        y3="-0.9366"
                        z3="-0.1021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8807"
                        y3="-0.0760"
                        z3="-0.0279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7438"
                        y3="-2.3595"
                        z3="-0.3436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2788"
                        y3="-0.5283"
                        z3="0.2986"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4895"
                        y3="0.1114"
                        z3="-0.1418"/>
                  <atom elementType="C" id="a9" x3="0.4461" y3="1.4857" z3="0.0813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0370"
                        y3="1.2398"
                        z3="0.1939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8618"
                        y3="2.1291"
                        z3="0.2652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5659"
                        y3="-3.0929"
                        z3="0.9719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.0150"
                        y3="0.0771"
                        z3="-0.8811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7178"
                        y3="-0.5265"
                        z3="-0.3188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6253"
                        y3="2.2328"
                        z3="0.1292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8985"
                        y3="0.2154"
                        z3="-0.2718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8521"
                        y3="1.5921"
                        z3="-0.0484"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.1922"
                        y3="-1.7646"
                        z3="-0.0232"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.6179"
                        y3="-2.0534"
                        z3="0.3960"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6160"
                        y3="-2.7688"
                        z3="-0.8688"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8907"
                        y3="-2.5511"
                        z3="-1.0053"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8571"
                        y3="-1.3944"
                        z3="0.6447"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2681"
                        y3="0.1585"
                        z3="1.1532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9926"
                        y3="1.7309"
                        z3="0.3274"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6900"
                        y3="-2.7264"
                        z3="1.5175"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4365"
                        y3="-2.9772"
                        z3="1.6251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4246"
                        y3="-4.1630"
                        z3="0.7900"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5155"
                        y3="0.9675"
                        z3="-1.2737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.0959"
                        y3="-0.6431"
                        z3="-1.7027"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.0291"
                        y3="0.3644"
                        z3="-0.5855"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7171"
                        y3="-1.5945"
                        z3="-0.5181"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6081"
                        y3="3.3050"
                        z3="0.3024"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7705"
                        y3="2.1718"
                        z3="-0.0113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5479"
                        y3="-1.9704"
                        z3="0.8408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9110"
                        y3="-2.4194"
                        z3="-0.8553"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.7292"
                        y3="-3.0934"
                        z3="0.7156"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.3091"
                        y3="-1.8627"
                        z3="-0.4317"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9186"
                        y3="-1.3966"
                        z3="1.2190"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.16539999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/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-26196.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=000131451.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000131451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 8 16 18 11 5 6 7 10 12 20 21 13 22 23 9 14 11 15 11 24 25 26 27 28 29 30 16 31 17 32 17 33 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3902 1.3716 1.3613 1.4267 1.2231 1.3663 1.4564 1.4565 1.3435 1.5166 1.0973 1.0965 1.5166 1.0974 1.0964 1.393 1.3953 1.4691 1.3968 1.4755 1.0827 1.0951 1.0945 1.0946 1.0938 1.0956 1.0947 1.3952 1.0864 1.3954 1.0862 1.3955 1.0867 1.5139 1.0973 1.0955 1.0937 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 16 5 5 6 1 1 4 4 4 4 12 12 20 4 4 4 13 13 22 1 1 9 8 8 11 5 5 11 3 3 9 6 6 6 25 25 26 7 7 7 28 28 29 8 8 16 9 9 17 2 2 14 15 15 16 2 2 2 19 19 34 18 18 18 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 18 6 7 7 4 10 10 12 20 21 20 21 21 13 22 23 22 23 23 9 14 14 11 15 15 11 24 24 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 14 17 17 16 33 33 19 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">119.0519 117.0687 121.3577 121.401 116.2909 114.6874 122.9196 122.393 110.1431 109.6993 112.0374 109.1486 110.3455 105.3312 110.1402 110.496 112.3984 107.7309 111.1601 104.6958 122.9359 117.1446 119.9195 118.6761 120.4574 120.8664 120.3722 124.5618 115.0655 122.4126 121.5432 116.0442 111.3549 111.915 110.1058 107.6676 107.8622 107.7696 112.4858 110.9016 110.1455 107.4381 107.8377 107.8562 119.8393 118.1714 121.9676 119.4907 121.3367 119.1726 119.9466 119.9317 120.1217 120.1714 119.5873 120.2413 109.0094 111.8587 109.1896 107.408 109.7567 109.5875 110.9878 110.6042 110.6281 108.7981 108.8312 106.875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 8 5 5 18 18 16 16 16 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 4 4 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 5 5 24 24 8 8 31 31 9 9 32 32 2 2 14 14 2 2 2 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 5 8 8 16 16 18 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 10 9 14 14 17 19 34 35 1 10 1 10 12 20 21 12 20 21 13 22 23 13 22 23 11 24 11 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 15 11 15 16 31 16 31 3 10 3 10 17 32 17 32 3 9 3 9 2 17 2 17 16 33 16 33 15 33 15 33 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">179.9894 -0.0437 -0.0178 179.9939 -30.0001 149.9968 -150.6023 -31.9726 89.4996 -0.0342 179.9986 168.3958 -11.5714 89.0999 -150.7386 -34.1298 -79.8923 40.2692 156.878 89.1071 -151.9856 -35.4348 -101.9059 17.0014 133.5522 0.0538 179.7784 -179.9818 -0.2572 -60.7213 59.8456 179.6854 178.7852 -60.6478 59.192 63.4911 -175.9419 -56.1021 -60.8763 59.472 178.7939 178.5393 -61.1125 58.2095 64.3749 -175.2768 -55.9549 0.0637 -179.9756 -179.9484 0.0123 179.9775 1.6408 -0.0111 -178.3478 179.9587 -0.0504 -0.0018 179.989 -0.001 -179.9904 179.9588 -0.0305 179.9853 -0.0057 0.2357 -179.7553 179.9955 -0.0014 -1.7329 178.2702 -0.0115 -179.9916 179.978 -0.002 -179.9841 -0.0042 0.0128 179.9927 -179.3959 -58.5359 59.6862 59.224 -179.916 -61.6938 -59.849 61.011 179.2331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10138 LenP2D= 32374.</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= 228 RedAO= T EigKep= 3.88D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 13 out of a maximum of 205</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="108">0.00165 0.00390 0.00479 0.00560 0.00572 0.00942 0.01127 0.01302 0.01551 0.01806 0.01911 0.01944 0.02072 0.02140 0.02141 0.02148 0.02149 0.02154 0.02177 0.02204 0.02269 0.02496 0.04217 0.04270 0.04316 0.05426 0.05519 0.05580 0.05607 0.05652 0.05660 0.05723 0.05746 0.05760 0.05810 0.09668 0.09702 0.11094 0.12918 0.12970 0.13595 0.14415 0.15647 0.15963 0.15998 0.16000 0.16001 0.16002 0.16005 0.16013 0.16024 0.16035 0.16145 0.16250 0.21508 0.21929 0.22193 0.22599 0.22686 0.23651 0.23964 0.24703 0.24855 0.24992 0.25084 0.25269 0.25989 0.29414 0.30720 0.30875 0.31278 0.33207 0.33729 0.33942 0.33982 0.34005 0.34104 0.34170 0.34203 0.34240 0.34254 0.34283 0.34285 0.34316 0.34366 0.34459 0.34619 0.34914 0.35220 0.35237 0.35328 0.35978 0.37210 0.37707 0.38613 0.39958 0.41197 0.42679 0.45489 0.45881 0.46584 0.46830 0.47753 0.48368 0.53356 0.55649 0.58144 0.87910</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.34092660D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00149740 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000048 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.65838 2.67744 2.64242 2.79267 2.42138 2.60506 2.80213 2.79455 2.63142 2.91889 2.09070 2.08245 2.92007 2.08933 2.08896 2.66784 2.66418 2.81973 2.68487 2.74619 2.06164 2.08445 2.08867 2.08963 2.08513 2.08794 2.08876 2.67258 2.06396 2.64447 2.06901 2.69306 2.06656 2.88343 2.09677 2.09669 2.08846 2.08470 2.08468 2.07675 2.06008 2.13114 2.09335 2.05866 1.94095 2.12255 2.21966 1.97204 1.87140 1.90147 1.92449 1.91675 1.87467 1.97784 1.87260 1.90320 1.91808 1.92731 1.86040 2.11874 2.01480 2.14961 2.10550 2.04971 2.12794 2.13827 2.10336 2.04147 2.12442 2.15446 2.00425 1.92561 1.94297 1.92508 1.89065 1.89274 1.88541 1.93824 1.93662 1.92465 1.88621 1.88965 1.88683 2.05694 2.08011 2.14614 2.11569 2.04375 2.12374 2.16700 2.01232 2.10387 2.09055 2.12654 2.06609 1.86503 1.90697 1.90701 1.94357 1.94381 1.89686 1.92085 1.93194 1.93142 1.89388 1.89392 1.89084 -3.13306 0.00172 0.01663 -3.13284 0.00085 3.14142 -3.13909 -1.03426 1.03896 -0.07425 3.07463 3.05857 -0.07574 1.56546 -2.59370 -0.56995 -1.56752 0.55650 2.58025 1.50225 -2.66050 -0.65198 -1.64776 0.47268 2.48119 -0.02097 3.10587 3.11264 -0.04370 -1.09145 1.00824 3.10100 3.09789 -1.08560 1.00716 1.03539 3.13509 -1.05534 -1.05360 1.04473 3.13487 3.13487 -1.04999 1.04015 1.08734 -3.09752 -1.00738 -0.01601 3.13341 3.13409 0.00032 -3.13255 0.00646 0.00100 3.14001 -3.13328 -0.00225 0.00013 3.13116 -0.00168 3.13891 -3.13534 0.00525 -3.13185 0.02050 0.02400 -3.10683 3.13951 -0.00101 0.00060 -3.13992 0.00168 -3.14031 -3.13887 0.00233 -3.14090 0.00107 -0.00029 -3.14150 3.14022 -1.04950 1.04704 1.05893 -3.13080 -1.03425 -1.06149 1.03197 3.12852</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">-0.00005 0.00006 -0.00004 0.00018 -0.00007 0.00003 0.00000 -0.00006 -0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00010 -0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00007 0.00001 -0.00004 0.00001 0.00000 -0.00006 -0.00002 -0.00005 0.00007 0.00003 -0.00005 0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00008 0.00009 -0.00001 0.00004 -0.00003 0.00005 0.00000 -0.00005 0.00005 -0.00004 -0.00001 -0.00001 -0.00007 -0.00005 0.00005 0.00001 0.00006 0.00004 -0.00007 0.00006 -0.00002 0.00001 -0.00001 0.00029 0.00010 0.00003 -0.00004 -0.00038 -0.00029 0.00037 0.00038 0.00038 -0.00150 -0.00129 -0.00052 -0.00031 0.00073 0.00073 0.00071 -0.00023 -0.00023 -0.00025 0.00065 0.00071 0.00063 0.00158 0.00165 0.00157 -0.00019 -0.00019 -0.00042 -0.00041 -0.00027 -0.00032 -0.00033 -0.00029 -0.00034 -0.00035 -0.00026 -0.00030 -0.00032 -0.00028 -0.00025 -0.00029 -0.00035 -0.00032 -0.00035 -0.00029 -0.00026 -0.00029 -0.00008 -0.00006 0.00001 0.00003 0.00007 0.00011 -0.00001 0.00003 0.00021 -0.00001 0.00020 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00009 0.00014 -0.00009 0.00013 0.00006 -0.00004 0.00002 -0.00008 -0.00005 0.00000 -0.00004 0.00001 -0.00002 -0.00008 0.00007 0.00001 0.00089 0.00084 0.00081 0.00095 0.00090 0.00087 0.00083 0.00078 0.00075</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">-0.00005 0.00002 -0.00005 0.00013 -0.00009 0.00003 0.00000 -0.00009 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00010 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00013 0.00000 -0.00008 0.00002 -0.00003 -0.00005 -0.00002 -0.00003 0.00005 0.00003 -0.00005 0.00002 0.00000 0.00005 -0.00006 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00007 0.00006 0.00001 0.00005 -0.00006 0.00004 0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00003 -0.00008 -0.00004 0.00007 0.00003 0.00004 0.00001 -0.00008 0.00009 -0.00003 0.00002 -0.00001 0.00039 0.00029 -0.00011 -0.00015 -0.00041 -0.00050 0.00055 0.00058 0.00056 -0.00192 -0.00182 -0.00059 -0.00048 0.00074 0.00074 0.00071 -0.00058 -0.00057 -0.00060 0.00077 0.00088 0.00078 0.00206 0.00216 0.00206 -0.00030 -0.00037 -0.00042 -0.00049 -0.00022 -0.00026 -0.00027 -0.00024 -0.00028 -0.00030 -0.00020 -0.00024 -0.00026 -0.00029 -0.00025 -0.00030 -0.00039 -0.00035 -0.00040 -0.00032 -0.00028 -0.00033 -0.00007 -0.00005 -0.00003 -0.00001 0.00010 0.00004 0.00006 0.00000 0.00016 0.00008 0.00014 0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00011 0.00009 0.00018 -0.00013 -0.00003 -0.00007 0.00002 0.00009 0.00008 0.00002 0.00002 0.00005 0.00006 -0.00004 -0.00003 0.00105 0.00097 0.00097 0.00112 0.00104 0.00104 0.00101 0.00093 0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.65832 2.67746 2.64237 2.79280 2.42130 2.60510 2.80213 2.79447 2.63140 2.91886 2.09072 2.08247 2.92007 2.08937 2.08894 2.66783 2.66419 2.81978 2.68488 2.74625 2.06165 2.08445 2.08869 2.08963 2.08514 2.08795 2.08876 2.67258 2.06397 2.64447 2.06901 2.69309 2.06657 2.88342 2.09675 2.09669 2.08846 2.08470 2.08467 2.07676 2.06006 2.13110 2.09345 2.05862 1.94091 2.12258 2.21967 1.97206 1.87143 1.90147 1.92447 1.91676 1.87463 1.97797 1.87260 1.90312 1.91809 1.92728 1.86034 2.11873 2.01477 2.14966 2.10553 2.04967 2.12796 2.13828 2.10341 2.04141 2.12445 2.15449 2.00420 1.92562 1.94296 1.92511 1.89062 1.89277 1.88539 1.93828 1.93667 1.92464 1.88620 1.88964 1.88677 2.05695 2.08004 2.14620 2.11570 2.04380 2.12369 2.16704 2.01233 2.10382 2.09059 2.12651 2.06609 1.86501 1.90690 1.90697 1.94364 1.94383 1.89689 1.92086 1.93185 1.93151 1.89385 1.89394 1.89083 -3.13266 0.00202 0.01653 -3.13299 0.00044 3.14092 -3.13854 -1.03368 1.03952 -0.07617 3.07281 3.05798 -0.07622 1.56620 -2.59296 -0.56924 -1.56810 0.55593 2.57965 1.50303 -2.65962 -0.65121 -1.64570 0.47484 2.48325 -0.02127 3.10550 3.11223 -0.04419 -1.09167 1.00798 3.10073 3.09765 -1.08588 1.00686 1.03519 3.13484 -1.05560 -1.05389 1.04448 3.13457 3.13447 -1.05034 1.03975 1.08701 -3.09780 -1.00771 -0.01609 3.13336 3.13406 0.00031 -3.13245 0.00650 0.00106 3.14001 -3.13312 -0.00217 0.00027 3.13121 -0.00175 3.13891 -3.13538 0.00527 -3.13183 0.02061 0.02409 -3.10665 3.13938 -0.00105 0.00053 -3.13990 0.00177 -3.14022 -3.13884 0.00235 -3.14085 0.00113 -0.00032 -3.14153 3.14128 -1.04853 1.04801 1.06005 -3.12976 -1.03322 -1.06048 1.03290 3.12944</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">0.000045 0.000006 0.006568 0.001497</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.793206e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 8 16 18 11 5 6 7 10 12 20 21 13 22 23 9 14 11 15 11 24 25 26 27 28 29 30 16 31 17 32 17 33 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4068 1.4168 1.3983 1.4778 1.2813 1.3785 1.4828 1.4788 1.3925 1.5446 1.1064 1.102 1.5452 1.1056 1.1054 1.4118 1.4098 1.4921 1.4208 1.4532 1.091 1.103 1.1053 1.1058 1.1034 1.1049 1.1053 1.4143 1.0922 1.3994 1.0949 1.4251 1.0936 1.5258 1.1096 1.1095 1.1052 1.1032 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 16 5 5 6 1 1 4 4 4 4 12 12 20 4 4 4 13 13 22 1 1 9 8 8 11 5 5 11 3 3 9 6 6 6 25 25 26 7 7 7 28 28 29 8 8 16 9 9 17 2 2 14 15 15 16 2 2 2 19 19 34 18 18 18 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 18 6 7 7 4 10 10 12 20 21 20 21 21 13 22 23 22 23 23 9 14 14 11 15 15 11 24 24 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 14 17 17 16 33 33 19 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">118.9891 118.034 122.1054 119.9399 117.9528 111.2083 121.6134 127.177 112.9898 107.2234 108.9465 110.2651 109.8215 107.4105 113.3218 107.2921 109.0451 109.8977 110.4268 106.5928 121.3951 115.4394 123.1638 120.6365 117.4399 121.922 122.514 120.5134 116.9675 121.7204 123.4417 114.835 110.3295 111.3238 110.2991 108.3261 108.4463 108.0263 111.0531 110.9599 110.2743 108.072 108.2691 108.1074 117.8538 119.1813 122.9647 121.2199 117.0985 121.6816 124.1598 115.2974 120.5428 119.7797 121.842 118.3783 106.8584 109.2615 109.2634 111.3582 111.3719 108.6818 110.0566 110.6919 110.6621 108.5113 108.5136 108.3372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">8 8 5 5 18 18 16 16 16 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 1 1 4 4 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 14 14 1 1 9 9 8 8 15 15 8 8 11 11 5 5 24 24 8 8 31 31 9 9 32 32 2 2 14 14 2 2 2 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 8 8 16 16 18 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">4 10 9 14 14 17 19 34 35 1 10 1 10 12 20 21 12 20 21 13 22 23 13 22 23 11 24 11 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 15 11 15 16 31 16 31 3 10 3 10 17 32 17 32 3 9 3 9 2 17 2 17 16 33 16 33 15 33 15 33 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.5109 0.0986 0.9531 -179.4988 0.0485 179.9901 -179.8566 -59.2587 59.5281 -4.2542 176.1631 175.2429 -4.3397 89.6943 -148.6082 -32.6557 -89.8125 31.8851 147.8375 86.0727 -152.4353 -37.3559 -94.4095 27.0826 142.1619 -1.2018 177.9532 178.3413 -2.5037 -62.5357 57.7679 177.6742 177.4962 -62.2001 57.7062 59.3236 179.6272 -60.4665 -60.3667 59.8588 179.6147 179.6146 -60.16 59.5959 62.2999 -177.4746 -57.7187 -0.9174 179.5309 179.57 0.0184 -179.4818 0.3702 0.0574 179.9094 -179.5238 -0.1287 0.0075 179.4025 -0.0963 179.8465 -179.6418 0.301 -179.4419 1.1748 1.3749 -178.0084 179.8806 -0.0581 0.0346 -179.9041 0.0962 -179.9264 -179.8439 0.1335 -179.9604 0.0615 -0.0165 -179.9946 179.9216 -60.1319 59.9912 60.672 -179.3815 -59.2584 -60.8189 59.1277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6358"
                                 y3="-0.6707"
                                 z3="-0.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0980"
                                 y3="-0.4047"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.9793"
                                 y3="3.3299"
                                 z3="0.4658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.9393"
                                 y3="-0.9366"
                                 z3="-0.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8807"
                                 y3="-0.0760"
                                 z3="-0.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7438"
                                 y3="-2.3595"
                                 z3="-0.3436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2788"
                                 y3="-0.5283"
                                 z3="0.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4895"
                                 y3="0.1114"
                                 z3="-0.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.4461" y3="1.4857" z3="0.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0370"
                                 y3="1.2398"
                                 z3="0.1939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8618"
                                 y3="2.1291"
                                 z3="0.2652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5659"
                                 y3="-3.0929"
                                 z3="0.9719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.0150"
                                 y3="0.0771"
                                 z3="-0.8811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7178"
                                 y3="-0.5265"
                                 z3="-0.3188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6253"
                                 y3="2.2328"
                                 z3="0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8985"
                                 y3="0.2154"
                                 z3="-0.2718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8521"
                                 y3="1.5921"
                                 z3="-0.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.1922"
                                 y3="-1.7646"
                                 z3="-0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.6179"
                                 y3="-2.0534"
                                 z3="0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.6160"
                                 y3="-2.7688"
                                 z3="-0.8688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8907"
                                 y3="-2.5511"
                                 z3="-1.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.8571"
                                 y3="-1.3944"
                                 z3="0.6447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2681"
                                 y3="0.1585"
                                 z3="1.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9926"
                                 y3="1.7309"
                                 z3="0.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6900"
                                 y3="-2.7264"
                                 z3="1.5175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4365"
                                 y3="-2.9772"
                                 z3="1.6251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4246"
                                 y3="-4.1630"
                                 z3="0.7900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5155"
                                 y3="0.9675"
                                 z3="-1.2737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.0959"
                                 y3="-0.6431"
                                 z3="-1.7027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.0291"
                                 y3="0.3644"
                                 z3="-0.5855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.7171"
                                 y3="-1.5945"
                                 z3="-0.5181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.6081"
                                 y3="3.3050"
                                 z3="0.3024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.7705"
                                 y3="2.1718"
                                 z3="-0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5479"
                                 y3="-1.9704"
                                 z3="0.8408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.9110"
                                 y3="-2.4194"
                                 z3="-0.8553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.7292"
                                 y3="-3.0934"
                                 z3="0.7156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.3091"
                                 y3="-1.8627"
                                 z3="-0.4317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.9186"
                                 y3="-1.3966"
                                 z3="1.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.16539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.747593 0.000000 4.069998 6.368213 0.000000 2.320824 7.065654 4.729390 0.000000 1.390235 6.002176 3.557586 1.366299 0.000000 2.704920 7.116289 6.011477 1.456430 2.461500 0.000000 3.679597 8.410568 5.079406 1.456547 2.462125 2.474255 0.000000 1.371592 3.657734 3.589609 3.585603 2.380324 4.074346 4.831134 0.000000 2.428825 4.145604 2.362346 4.166786 2.804430 5.014137 5.140826 1.392967 0.000000 2.401629 6.383545 2.358215 2.374548 1.343486 3.707214 2.857063 2.787325 2.497785 0.000000 2.847021 5.614523 1.223097 3.721483 2.446739 4.905109 4.328831 2.462270 1.469144 1.475477 0.000000 3.311130 7.323868 6.635194 2.437731 3.251274 1.516596 3.156665 4.565450 5.552377 4.433656 5.538291 0.000000 4.494633 9.136185 5.355532 2.437819 3.251957 3.374059 1.516638 5.554031 5.721362 3.372830 4.772188 4.413683 0.000000 2.361049 2.386606 4.770929 4.680141 3.638238 4.823523 6.028300 1.395337 2.413763 4.181053 3.748013 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2.126486 2.661115 1.096511 3.390412 3.674220 4.789268 3.978744 4.957527 2.158417 4.084619 4.194229 6.044423 5.579246 6.369923 6.211664 7.654438 1.744330 0.000000 4.365216 9.075175 6.114601 2.108376 3.324083 2.524716 1.097427 5.610004 6.061050 3.885253 5.340552 2.870812 2.125632 6.701559 7.446061 7.973754 8.296465 9.081463 10.498655 2.391649 3.586082 0.000000 3.963571 8.535818 4.620228 2.130899 2.673886 3.302155 1.096426 4.930923 5.013393 2.658434 4.034190 3.674501 2.168608 6.202178 6.331150 7.307121 7.361814 8.755507 10.158683 3.617016 4.201557 1.736949 0.000000 3.405788 7.445308 2.574749 2.702382 2.151150 4.152531 2.599832 3.868843 3.456204 1.082669 2.168580 4.885335 2.878477 5.263202 4.649321 6.112351 5.858414 7.997674 9.405655 4.697534 4.617986 3.653018 2.186616 0.000000 2.878186 6.537516 6.187886 2.717948 3.073963 2.169978 3.608219 3.944186 4.936333 4.195601 5.082327 1.095081 4.966741 4.452489 6.124725 5.736734 6.460043 6.156224 7.424021 3.066872 2.536835 3.544930 3.886124 4.793811 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6181040 0.2065272 0.1601554</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.682356"
                                 y3="-0.540696"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a15"
                                 x3="1.615738"
                                 y3="2.289446"
                                 z3="0.254759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.882253"
                                 y3="0.205103"
                                 z3="0.107521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.84708"
                                 y3="1.625788"
                                 z3="0.214063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.267753"
                                 y3="-1.830088"
                                 z3="-0.033983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.756143"
                                 y3="-2.165968"
                                 z3="-0.043479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.585078"
                                 y3="-2.795759"
                                 z3="-0.720801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.829614"
                                 y3="-2.508814"
                                 z3="-0.784027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.964918"
                                 y3="-1.321648"
                                 z3="0.560145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.442627"
                                 y3="0.343537"
                                 z3="0.871266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.067197"
                                 y3="1.856026"
                                 z3="0.131019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.669991"
                                 y3="-2.728754"
                                 z3="1.72067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.437155"
                                 y3="-2.993661"
                                 z3="1.830104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.403671"
                                 y3="-4.199035"
                                 z3="1.005593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.458782"
                                 y3="0.805379"
                                 z3="-1.647685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.007341"
                                 y3="-0.870783"
                                 z3="-1.937899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.06354"
                                 y3="0.274907"
                                 z3="-1.058414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.663139"
                                 y3="-1.629761"
                                 z3="-0.037623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.552423"
                                 y3="3.379633"
                                 z3="0.333699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.796095"
                                 y3="2.167114"
                                 z3="0.261478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.752988"
                                 y3="-2.299829"
                                 z3="0.829431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.771787"
                                 y3="-2.164637"
                                 z3="-0.9684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.897489"
                                 y3="-3.259186"
                                 z3="-0.122788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.258875"
                                 y3="-1.684793"
                                 z3="-0.899472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.239957"
                                 y3="-1.816607"
                                 z3="0.884338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.16539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.874215 0.000000 4.192565 6.490440 0.000000 2.298353 7.168474 4.886751 0.000000 1.406752 6.134392 3.672651 1.378541 0.000000 2.677806 7.181862 6.174737 1.482822 2.504388 0.000000 3.688505 8.551448 5.246724 1.478814 2.474302 2.537990 0.000000 1.416839 3.734416 3.692692 3.618293 2.432758 4.088303 4.896378 0.000000 2.466677 4.238550 2.424626 4.202953 2.834236 5.043717 5.202142 1.411760 0.000000 2.443689 6.483852 2.409571 2.481804 1.392489 3.825983 2.964426 2.823842 2.481900 0.000000 2.911243 5.730633 1.281341 3.799851 2.495251 4.991052 4.415769 2.523190 1.492139 1.453223 0.000000 3.302686 7.339453 6.885605 2.524614 3.363502 1.544609 3.382382 4.589849 5.623383 4.643228 5.700897 0.000000 4.522964 9.270681 5.575617 2.526655 3.305883 3.431428 1.545237 5.634049 5.812827 3.528263 4.904936 4.610307 0.000000 2.389791 2.485208 4.902789 4.683364 3.685212 4.781511 6.072995 1.409822 2.481577 4.230554 3.838589 5.084645 6.831589 0.000000 3.737381 3.678335 2.919393 5.617590 4.253299 6.387724 6.613810 2.420798 1.420772 3.810256 2.546963 6.888418 7.178929 2.838847 0.000000 3.684872 1.398309 5.138516 5.975935 4.849900 6.181489 7.304031 2.418861 2.843702 5.104079 4.335628 6.458157 8.009920 1.414268 2.443405 0.000000 4.212925 2.385217 4.317495 6.368699 5.080020 6.872783 7.536969 2.797240 2.457230 4.937201 3.831737 7.250367 8.161665 2.465675 1.399393 1.425108 0.000000 5.116376 1.477815 7.545626 7.309348 6.494472 7.018716 8.763819 4.298009 5.163728 7.120569 6.622972 7.044449 9.526333 2.890106 4.907864 2.466098 3.744719 0.000000 6.642071 2.412475 8.867008 8.829171 8.017777 8.488159 10.286630 5.785194 6.544021 8.608136 8.026406 8.450292 11.040451 4.386878 6.089550 3.728810 4.786062 1.525847 0.000000 3.680101 8.158696 6.912700 2.096256 3.324789 1.106352 2.597470 5.081830 5.977074 4.524436 5.792601 2.189435 3.142253 5.780513 7.338904 7.177581 7.861088 7.941738 9.386896 0.000000 2.335528 6.421844 6.200630 2.115239 2.649964 1.101987 3.393830 3.630417 4.748055 4.009698 4.961811 2.180494 4.052033 4.109883 5.997735 5.510163 6.321597 6.180706 7.629526 1.779884 0.000000 4.347082 9.189005 6.264749 2.093154 3.317321 2.574961 1.105627 5.648766 6.098543 3.974466 5.407952 3.072472 2.184739 6.712954 7.512543 8.007118 8.356702 9.265729 10.771184 2.391190 3.611965 0.000000 3.952119 8.668757 4.715095 2.115592 2.631152 3.375422 1.105431 4.971581 5.032801 2.679168 4.054246 3.956497 2.191360 6.243683 6.392998 7.365891 7.430741 9.023018 10.542737 3.622879 4.207581 1.772689 0.000000 3.431033 7.560331 2.655976 2.784312 2.161466 4.254540 2.683387 3.914461 3.469857 1.090974 2.177158 5.109321 3.030855 5.320744 4.704577 6.174307 5.919339 8.210735 9.698362 4.757406 4.628256 3.726004 2.174258 0.000000 2.860568 6.504976 6.457340 2.813496 3.206399 2.187777 3.869675 3.949812 5.007975 4.424461 5.264037 1.103043 5.195882 4.340613 6.174726 5.650902 6.452583 6.256454 7.653523 3.103680 2.519396 3.766074 4.224686 5.049692 0.000000 4.034482 8.230589 7.129043 2.793432 3.776072 2.202063 3.179070 5.314017 6.179036 4.882941 6.041476 1.105279 4.521671 5.951532 7.478279 7.289328 7.965080 8.012137 9.418711 2.562843 3.106919 2.596630 3.614864 5.152012 1.790257 0.000000 4.069666 7.661189 7.891914 3.472023 4.325593 2.189444 4.306102 5.303183 6.463725 5.658392 6.674962 1.105786 5.386591 5.568298 7.669406 6.938585 7.881971 7.155455 8.474461 2.518996 2.527672 3.877856 4.980999 6.153773 1.792024 1.789087 0.000000 4.355376 8.867062 4.810570 2.812072 3.130371 3.913869 2.197783 5.258688 5.243606 3.030122 4.253681 5.199514 1.103402 6.510253 6.536172 7.571782 7.583851 9.257546 10.758582 3.819774 4.317674 3.107239 2.560991 2.490814 5.622568 5.250853 6.025573 0.000000 4.737192 9.400469 6.357164 2.807471 3.744493 3.257703 2.197727 5.925886 6.296947 4.238053 5.580339 4.562387 1.104891 6.984579 7.658980 8.221129 8.517965 9.516960 11.005404 2.685087 3.756662 2.538760 3.112055 3.934472 5.289148 4.601081 5.149806 1.787362 0.000000 5.542162 10.306596 6.161712 3.471867 4.259550 4.353030 2.189334 6.628197 6.701272 4.302585 5.653147 5.372794 1.105324 7.866187 8.046994 9.021724 9.101826 10.593210 12.111684 3.960524 5.074497 2.525013 2.521058 3.590649 6.004046 5.091658 6.137665 1.789941 1.789318 0.000000 2.571706 2.804064 5.835959 4.701723 3.976486 4.456250 6.163622 2.163805 3.453850 4.811872 4.686987 4.631948 6.963764 1.092203 3.930384 2.207721 3.473278 2.612309 4.127982 5.419416 3.678203 6.662087 6.480769 5.878370 3.925447 5.600145 4.922237 6.782340 6.977277 8.023176 0.000000 4.612564 4.566918 2.579040 6.262560 4.884704 7.189396 7.087715 3.401108 2.152796 4.152130 2.724180 7.730709 7.563565 3.933250 1.094873 3.449238 2.183213 5.886374 6.969018 8.101935 6.881954 8.039220 6.741475 4.868608 7.044148 8.231281 8.575449 6.832807 8.139821 8.341475 5.024357 0.000000 5.305523 2.560276 5.009736 7.456969 6.156935 7.961212 8.603689 3.890441 3.457732 5.932884 4.728190 8.309749 9.201633 3.442082 2.183796 2.169861 1.093577 4.035764 4.765542 8.948558 7.389586 9.434830 8.460131 6.871577 7.481768 9.022976 8.917324 8.581505 9.569041 10.125955 4.365229 2.551368 0.000000 4.827125 2.120587 7.560838 6.925863 6.208746 6.557275 8.372640 4.177576 5.167886 6.936066 6.567899 6.366077 9.280915 2.828566 5.095050 2.748458 4.075515 1.109561 2.189183 7.516407 5.814840 8.776744 8.611460 8.017097 5.512438 7.292523 6.445344 9.122039 9.297507 10.322667 2.359712 6.111017 4.503112 0.000000 4.837363 2.120582 7.560720 6.938964 6.215356 6.553750 8.406366 4.182790 5.172196 6.936441 6.570203 6.745582 9.043005 2.832935 5.097404 2.750372 4.076840 1.109522 2.189326 7.388037 5.614993 8.909383 8.783616 8.009130 6.096086 7.777387 6.794976 8.776372 8.926762 10.133763 2.366186 6.112280 4.503028 1.803005 0.000000 7.108669 3.385180 9.710501 9.185296 8.511100 8.671403 10.659327 6.427080 7.333107 9.237371 8.790091 8.549348 11.428911 5.018462 7.018778 4.598476 5.769006 2.169387 1.105166 9.512700 7.791560 11.054969 10.994806 10.324505 7.806820 9.540433 8.430054 11.229352 11.309925 12.507255 4.537840 7.947445 5.831659 2.534950 2.536080 0.000000 7.105128 2.665883 9.043033 9.319603 8.447416 9.044169 10.766340 6.163427 6.800323 8.949982 8.280378 9.164590 11.397278 4.810555 6.219771 3.998414 4.882648 2.175947 1.103173 9.908056 8.131174 11.324129 11.035025 10.028706 8.415575 10.157594 9.219023 11.028552 11.343216 12.478285 4.676174 7.022807 4.717021 3.105937 2.533892 1.792359 0.000000 7.097514 2.664267 9.041498 9.309403 8.441789 9.046542 10.739645 6.158858 6.795627 8.948573 8.277142 8.891186 11.584835 4.807056 6.216064 3.995614 4.879649 2.175565 1.103165 10.003325 8.269254 11.220486 10.898807 10.033885 8.006168 9.794203 8.966770 11.302609 11.634488 12.630311 4.672492 7.019764 4.714918 2.534075 3.105740 1.792378 1.788773 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5776178 0.2010941 0.1543931</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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10075 LenP2D= 32009.</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= 228 RedAO= T EigKep= 4.53D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">-861.851030429096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.275209527034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.575820902062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.922104938333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.646895411299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.217218113759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295113175426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.237746907081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020528793322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.271563300107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033816393026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272871441649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001308141543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.273032370851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160929201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.273067140152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034769301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.273070131570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002991418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272985927572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084203998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986657889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986522066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986776151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986801107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986802142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986802414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986802459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.272986802433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-862.272986802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.594226317333e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.865657768154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716546233083e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">-5.18178267e-01 -2.78993228e+00 5.06203815e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017144836 -0.020847897 -0.003156841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026544399 0.018586003 -0.001228409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005455867 0.079876806 0.012790907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007315527 -0.017700477 -0.000943572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016244231 -0.018810728 -0.002502878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578514 -0.008245184 -0.002736721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005852354 0.003476505 -0.002069627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026405034 0.005625517 -0.001296759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017364278 0.007847925 0.002476992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024398768 0.046801424 0.007223477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017459731 -0.060273852 -0.006973210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005039355 -0.011049300 0.006642335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010099164 0.006742946 -0.005781010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012922736 -0.014858816 -0.002349417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015238261 -0.002213845 -0.002634703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015708390 -0.004620993 -0.001032727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007836115 0.019876113 0.000543127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009071431 -0.024473712 0.005241829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976920 0.005547185 -0.003435263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006810959 0.001006391 -0.003563551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004744609 0.004170762 -0.000957660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002567098 -0.007994106 0.001507232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872943 0.005448119 0.003603585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553614 -0.000760559 -0.000774457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004922938 0.002263018 0.001680785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005880389 0.000688254 0.003655622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735027 -0.008134512 0.000572668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003411789 0.004817647 -0.001322980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444877 -0.004349046 -0.004204689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007615068 0.002546249 0.000597282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000745603 -0.004601494 -0.000726879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245974 0.004358522 0.001324581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006130555 -0.000017619 -0.000160619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009139181 0.000991473 0.002755085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763814 -0.007009142 -0.005104200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100192 -0.006782045 0.001576253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269630 -0.000575903 -0.004752777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800755 0.002648372 0.005517190</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079876806</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013553620</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">-862.300142014224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149438160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007423936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300148944460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000493700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149514914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149535484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149538816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149539233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149539255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300149539297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-862.300149539</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">8.580777771570e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.814401558023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.691822181158e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.831470 -18.797381 -18.706042 -14.043136 -10.015900 -9.981254 -9.974670 -9.963351 -9.957921 -9.950927 -9.948316 -9.914882 -9.909153 -9.907354 -9.904784 -9.900118 -9.899440 -9.898903 -9.889875 -1.019810 -0.974104 -0.898836 -0.885013 -0.785841 -0.727569 -0.719504 -0.712406 -0.686708 -0.683258 -0.659719 -0.610424 -0.596199 -0.583262 -0.571348 -0.543027 -0.527702 -0.500578 -0.482627 -0.468616 -0.460039 -0.438099 -0.436728 -0.435048 -0.416792 -0.408122 -0.401749 -0.397557 -0.385278 -0.379557 -0.369266 -0.361022 -0.354437 -0.352689 -0.346119 -0.342523 -0.337213 -0.333534 -0.327563 -0.326347 -0.322618 -0.315626 -0.315178 -0.296219 -0.289548 -0.286596 -0.251054 -0.218894 -0.195796 -0.178319 -0.170068 -0.060802 -0.039500 -0.018807 0.041052 0.050625 0.052788 0.072655 0.076736 0.079461 0.081513 0.087074 0.097335 0.107655 0.114008 0.124210 0.131458 0.134435 0.140368 0.143587 0.149332 0.155368 0.156737 0.158368 0.160707 0.165599 0.170608 0.170856 0.178025 0.184575 0.189470 0.193298 0.197013 0.199521 0.206965 0.218161 0.225443 0.230444 0.242855 0.249675 0.254732 0.261716 0.263807 0.270695 0.272628 0.276456 0.280298 0.286200 0.290564 0.302197 0.307797 0.313534 0.326147 0.326722 0.337617 0.341637 0.343546 0.353851 0.356706 0.367082 0.375015 0.379045 0.385146 0.388782 0.394274 0.406099 0.408672 0.417830 0.423567 0.434224 0.438527 0.448632 0.453479 0.462252 0.470815 0.481468 0.499279 0.513888 0.530968 0.537291 0.542282 0.562286 0.574965 0.581917 0.617080 0.633974 0.638768 0.658306 0.709217 0.717881 0.723924 0.769846 0.778498 0.793673 0.809383 0.816657 0.823637 0.844868 0.862129 0.867208 0.876831 0.886871 0.890529 0.911329 0.930519 0.950280 0.951174 0.972519 0.977029 1.004037 1.014950 1.025979 1.033695 1.064090 1.066021 1.070171 1.072142 1.076631 1.084297 1.097716 1.101469 1.108659 1.117044 1.144280 1.147065 1.162573 1.171974 1.181151 1.202637 1.260105 1.277119 1.308861 1.355166 1.396970 1.439416 1.472293 1.540677 1.710005 1.756477 1.818053 22.265926 22.471163 22.491491 22.502242 22.519437 22.534188 22.572356 22.588561 22.608834 22.621477 22.632620 22.679878 22.721570 22.747969 22.787466 31.542370 41.518940 41.567145 41.600641</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3855.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:20:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13227 0.85941 0.94168 0.90552 0.97880 1.19810 1.27553 0.17304 0.38735 0.46857 1.13234 0.85933 0.94596 0.90872 1.09530 1.02996 1.30188 0.31130 0.20464 0.46795 1.13252 0.85920 0.97121 0.86682 1.32703 1.02930 1.01200 0.47013 0.23024 0.38229 1.15910 0.83113 0.81121 0.72018 0.94558 0.94782 1.20082 0.05462 0.05733 0.42429 1.17447 0.81398 0.78282 0.22173 0.74358 0.92768 0.83242 -0.09311 0.00970 0.19217 1.17433 0.81427 0.73569 0.63145 0.96897 0.74991 0.91115 0.18962 0.06078 0.12738 1.17432 0.81426 0.73393 0.64024 0.76762 0.94949 0.91464 0.07365 0.18976 0.12582 1.17443 0.81368 0.76912 0.36655 0.80053 0.90522 0.82868 -0.03136 -0.06644 0.19636 1.17428 0.81383 0.74834 0.46865 0.92955 0.89149 0.81531 -0.05084 -0.22614 0.24445 1.17420 0.81412 0.73365 0.52918 0.93390 0.87217 0.87232 0.17763 0.05542 0.31452 1.17452 0.81386 0.78045 0.30302 0.91820 0.86607 0.72413 0.03999 0.06745 0.18510 1.17426 0.81437 0.72723 0.67630 0.92758 0.90649 0.87236 0.22992 0.19133 0.13821 1.17424 0.81438 0.72592 0.68272 0.91448 0.92359 0.87111 0.20393 0.21694 0.13162 1.17422 0.81408 0.73830 0.55211 0.89415 0.93784 0.83717 0.08970 0.18965 0.29316 1.17439 0.81401 0.75455 0.56289 0.91057 0.96529 0.73289 0.04584 0.17543 0.21974 1.17448 0.81400 0.77752 0.31290 0.79980 0.92624 0.79987 -0.00949 -0.14660 0.19675 1.17433 0.81409 0.74648 0.56599 0.94839 0.89416 0.79056 0.14487 0.06354 0.24884 1.17442 0.81421 0.74810 0.60974 0.93299 0.68451 0.96268 0.09014 0.04794 0.17575 1.17421 0.81433 0.72498 0.69222 0.85885 0.92304 0.93841 0.12120 0.20085 0.23697 0.51572 0.27079 0.51264 0.24293 0.51574 0.25896 0.51401 0.24784 0.50956 0.24061 0.50918 0.24686 0.51021 0.27621 0.50888 0.27475 0.50953 0.24124 0.50995 0.27439 0.50850 0.27060 0.51172 0.21701 0.50860 0.20919 0.51109 0.23450 0.51464 0.27579 0.51462 0.27555 0.50750 0.28468 0.50824 0.25776 0.50822 0.25779</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.320251 -0.257371 -0.280739 -0.152079 0.394547 -0.363547 -0.383740 0.243233 0.191082 -0.477108 0.127222 -0.658048 -0.658938 -0.520377 -0.355613 0.354521 -0.391259 -0.240473 -0.685064 0.213495 0.244427 0.225296 0.238152 0.249833 0.243960 0.213579 0.216373 0.249229 0.215662 0.220895 0.271272 0.282208 0.254416 0.209573 0.209822 0.207820 0.234002 0.233988</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.90904976e-01 -3.15145484e+00 -2.33398383e-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">-1.2478 -8.0102 -0.5932</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8406 -121.8786 -115.8718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8195 0.3897 -1.0232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.6897 -13.3483 -7.3415 3.8195 0.3897 -1.0232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.1566 -74.5138 -28.7993 50.3671 -41.9711 -11.0052 5.3714 3.3638 -16.2559 3.6505</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6121.5929 -2505.4042 -312.4958 -58.5260 -81.7847 178.5809 -0.7310 -72.5131 18.4508 -1351.6585 -1172.3342 -441.1102 11.1934 -7.7657 14.4432</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">-862.3001495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.902E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.235E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.3823005,-9.9240976,-5.4582029,2.8397126,0.2897464,-0.7607061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.490905 -3.1514548 -0.2333984</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.70570074"
                        y3="-0.63103174"
                        z3="0.03171927">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010114 0.000012730 -0.000006386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017026 0.000024522 -0.000005437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000440 -0.000045196 -0.000007920</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="6.23995696"
                        y3="-1.81660732"
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
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                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.16539999999986</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
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            </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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
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                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.16539999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/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-19922.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=000131451-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000071 0.000026 0.094122 0.028036</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.536477e-05</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">1402.2015202013</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.705701"
                                 y3="-0.631032"
                                 z3="0.031719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.160788"
                                 y3="-0.360217"
                                 z3="0.075446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.021547"
                                 y3="3.540074"
                                 z3="0.314058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.985139"
                                 y3="-0.924393"
                                 z3="0.008821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.963051"
                                 y3="-0.000835"
                                 z3="0.061282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.72863"
                                 y3="-2.374959"
                                 z3="-0.160946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.389632"
                                 y3="-0.478865"
                                 z3="0.134501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.46377"
                                 y3="0.166804"
                                 z3="0.088547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.390506"
                                 y3="1.572729"
                                 z3="0.193774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.083683"
                                 y3="1.384023"
                                 z3="0.142766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.930967"
                                 y3="2.264837"
                                 z3="0.228027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.550542"
                                 y3="-3.117307"
                                 z3="1.18182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.014934"
                                 y3="-0.040574"
                                 z3="-1.208874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.682356"
                                 y3="-0.540696"
                                 z3="0.042844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.615738"
                                 y3="2.289446"
                                 z3="0.254759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.882253"
                                 y3="0.205103"
                                 z3="0.107521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.84708"
                                 y3="1.625788"
                                 z3="0.214063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.267753"
                                 y3="-1.830088"
                                 z3="-0.033983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.756143"
                                 y3="-2.165968"
                                 z3="-0.043479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.585078"
                                 y3="-2.795759"
                                 z3="-0.720801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.829614"
                                 y3="-2.508814"
                                 z3="-0.784027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.964918"
                                 y3="-1.321648"
                                 z3="0.560145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.442627"
                                 y3="0.343537"
                                 z3="0.871266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.067197"
                                 y3="1.856026"
                                 z3="0.131019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.669991"
                                 y3="-2.728754"
                                 z3="1.72067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.437155"
                                 y3="-2.993661"
                                 z3="1.830104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.403671"
                                 y3="-4.199035"
                                 z3="1.005593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.458782"
                                 y3="0.805379"
                                 z3="-1.647685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.007341"
                                 y3="-0.870783"
                                 z3="-1.937899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.06354"
                                 y3="0.274907"
                                 z3="-1.058414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.663139"
                                 y3="-1.629761"
                                 z3="-0.037623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.552423"
                                 y3="3.379633"
                                 z3="0.333699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.796095"
                                 y3="2.167114"
                                 z3="0.261478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.752988"
                                 y3="-2.299829"
                                 z3="0.829431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.771787"
                                 y3="-2.164637"
                                 z3="-0.9684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.897489"
                                 y3="-3.259186"
                                 z3="-0.122788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.258875"
                                 y3="-1.684793"
                                 z3="-0.899472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.239957"
                                 y3="-1.816607"
                                 z3="0.884338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.16539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.874215 0.000000 4.192565 6.490439 0.000000 2.298352 7.168473 4.886750 0.000000 1.406752 6.134392 3.672651 1.378541 0.000000 2.677806 7.181862 6.174737 1.482821 2.504388 0.000000 3.688505 8.551447 5.246724 1.478814 2.474302 2.537989 0.000000 1.416839 3.734416 3.692692 3.618292 2.432757 4.088303 4.896377 0.000000 2.466677 4.238550 2.424625 4.202952 2.834235 5.043717 5.202141 1.411760 0.000000 2.443688 6.483851 2.409570 2.481803 1.392488 3.825983 2.964426 2.823841 2.481899 0.000000 2.911244 5.730633 1.281341 3.799850 2.495250 4.991052 4.415768 2.523190 1.492139 1.453223 0.000000 3.302686 7.339452 6.885605 2.524613 3.363502 1.544609 3.382382 4.589848 5.623383 4.643228 5.700896 0.000000 4.522964 9.270681 5.575617 2.526655 3.305883 3.431427 1.545237 5.634049 5.812826 3.528263 4.904935 4.610307 0.000000 2.389791 2.485208 4.902788 4.683363 3.685211 4.781511 6.072995 1.409822 2.481576 4.230553 3.838589 5.084645 6.831589 0.000000 3.737381 3.678335 2.919394 5.617590 4.253299 6.387724 6.613810 2.420799 1.420773 3.810256 2.546964 6.888418 7.178929 2.838847 0.000000 3.684872 1.398309 5.138516 5.975934 4.849899 6.181489 7.304030 2.418861 2.843702 5.104078 4.335628 6.458157 8.009920 1.414267 2.443404 0.000000 4.212925 2.385217 4.317495 6.368699 5.080020 6.872783 7.536969 2.797241 2.457231 4.937201 3.831738 7.250367 8.161665 2.465675 1.399393 1.425108 0.000000 5.116375 1.477815 7.545626 7.309347 6.494472 7.018716 8.763818 4.298009 5.163727 7.120568 6.622971 7.044449 9.526332 2.890106 4.907863 2.466097 3.744719 0.000000 6.642071 2.412475 8.867008 8.829171 8.017776 8.488159 10.286629 5.785194 6.544021 8.608135 8.026406 8.450291 11.040450 4.386878 6.089550 3.728810 4.786062 1.525847 0.000000 3.680101 8.158696 6.912699 2.096255 3.324790 1.106351 2.597469 5.081830 5.977073 4.524435 5.792600 2.189435 3.142252 5.780512 7.338904 7.177580 7.861088 7.941737 9.386896 0.000000 2.335527 6.421844 6.200630 2.115239 2.649964 1.101988 3.393830 3.630417 4.748054 4.009698 4.961811 2.180494 4.052032 4.109883 5.997735 5.510163 6.321597 6.180705 7.629526 1.779884 0.000000 4.347081 9.189004 6.264749 2.093154 3.317321 2.574960 1.105627 5.648765 6.098542 3.974465 5.407951 3.072472 2.184738 6.712953 7.512542 8.007117 8.356702 9.265728 10.771183 2.391189 3.611965 0.000000 3.952118 8.668757 4.715095 2.115592 2.631152 3.375421 1.105430 4.971581 5.032801 2.679168 4.054245 3.956497 2.191360 6.243682 6.392998 7.365890 7.430741 9.023017 10.542736 3.622878 4.207581 1.772689 0.000000 3.431032 7.560330 2.655975 2.784312 2.161466 4.254539 2.683386 3.914461 3.469857 1.090974 2.177158 5.109321 3.030855 5.320743 4.704577 6.174306 5.919339 8.210734 9.698361 4.757405 4.628256 3.726004 2.174258 0.000000 2.860568 6.504976 6.457340 2.813496 3.206399 2.187777 3.869674 3.949812 5.007975 4.424461 5.264037 1.103043 5.195881 4.340614 6.174726 5.650902 6.452583 6.256454 7.653523 3.103680 2.519397 3.766073 4.224686 5.049691 0.000000 4.034482 8.230589 7.129043 2.793432 3.776072 2.202063 3.179069 5.314017 6.179036 4.882941 6.041476 1.105280 4.521670 5.951532 7.478279 7.289328 7.965080 8.012136 9.418711 2.562843 3.106919 2.596629 3.614863 5.152012 1.790257 0.000000 4.069666 7.661189 7.891913 3.472022 4.325593 2.189444 4.306101 5.303182 6.463725 5.658392 6.674961 1.105786 5.386590 5.568298 7.669406 6.938585 7.881971 7.155454 8.474460 2.518996 2.527672 3.877856 4.980998 6.153772 1.792023 1.789087 0.000000 4.355375 8.867062 4.810569 2.812072 3.130371 3.913869 2.197783 5.258688 5.243605 3.030122 4.253680 5.199514 1.103402 6.510252 6.536172 7.571781 7.583851 9.257545 10.758581 3.819773 4.317674 3.107238 2.560991 2.490814 5.622568 5.250852 6.025573 0.000000 4.737191 9.400469 6.357163 2.807471 3.744494 3.257703 2.197727 5.925886 6.296946 4.238053 5.580338 4.562387 1.104890 6.984579 7.658980 8.221129 8.517966 9.516960 11.005404 2.685087 3.756663 2.538760 3.112054 3.934472 5.289148 4.601080 5.149806 1.787361 0.000000 5.542162 10.306595 6.161711 3.471867 4.259550 4.353029 2.189335 6.628196 6.701271 4.302585 5.653146 5.372794 1.105324 7.866186 8.046993 9.021723 9.101825 10.593209 12.111683 3.960523 5.074497 2.525013 2.521058 3.590649 6.004045 5.091657 6.137664 1.789941 1.789317 0.000000 2.571706 2.804064 5.835959 4.701722 3.976485 4.456250 6.163621 2.163805 3.453850 4.811872 4.686987 4.631948 6.963764 1.092203 3.930384 2.207721 3.473278 2.612309 4.127982 5.419416 3.678203 6.662087 6.480769 5.878370 3.925447 5.600145 4.922236 6.782339 6.977277 8.023175 0.000000 4.612564 4.566918 2.579040 6.262560 4.884704 7.189396 7.087715 3.401108 2.152796 4.152130 2.724181 7.730709 7.563566 3.933250 1.094874 3.449238 2.183214 5.886374 6.969018 8.101935 6.881954 8.039220 6.741475 4.868608 7.044149 8.231281 8.575449 6.832807 8.139822 8.341474 5.024357 0.000000 5.305523 2.560276 5.009736 7.456969 6.156935 7.961213 8.603688 3.890442 3.457732 5.932884 4.728190 8.309749 9.201633 3.442082 2.183796 2.169861 1.093577 4.035763 4.765542 8.948558 7.389586 9.434830 8.460131 6.871577 7.481769 9.022976 8.917324 8.581505 9.569042 10.125955 4.365229 2.551369 0.000000 4.827125 2.120587 7.560837 6.925863 6.208746 6.557276 8.372640 4.177576 5.167886 6.936065 6.567899 6.366077 9.280915 2.828566 5.095050 2.748457 4.075514 1.109560 2.189183 7.516407 5.814840 8.776744 8.611460 8.017096 5.512439 7.292524 6.445345 9.122039 9.297508 10.322667 2.359712 6.111017 4.503111 0.000000 4.837363 2.120582 7.560719 6.938964 6.215356 6.553750 8.406365 4.182790 5.172196 6.936440 6.570203 6.745582 9.043005 2.832935 5.097403 2.750372 4.076840 1.109523 2.189326 7.388036 5.614993 8.909382 8.783616 8.009129 6.096087 7.777387 6.794976 8.776371 8.926762 10.133762 2.366186 6.112280 4.503028 1.803005 0.000000 7.108670 3.385181 9.710501 9.185296 8.511100 8.671404 10.659326 6.427081 7.333108 9.237371 8.790092 8.549348 11.428912 5.018463 7.018778 4.598477 5.769006 2.169389 1.105167 9.512700 7.791561 11.054969 10.994806 10.324505 7.806821 9.540433 8.430054 11.229352 11.309925 12.507255 4.537841 7.947446 5.831659 2.534950 2.536081 0.000000 7.105128 2.665884 9.043032 9.319603 8.447416 9.044169 10.766339 6.163427 6.800323 8.949981 8.280378 9.164589 11.397278 4.810555 6.219771 3.998414 4.882648 2.175948 1.103174 9.908056 8.131174 11.324128 11.035025 10.028705 8.415576 10.157594 9.219023 11.028552 11.343217 12.478285 4.676174 7.022807 4.717020 3.105937 2.533892 1.792359 0.000000 7.097515 2.664268 9.041498 9.309402 8.441788 9.046542 10.739645 6.158859 6.795628 8.948572 8.277142 8.891186 11.584835 4.807056 6.216063 3.995614 4.879648 2.175565 1.103165 10.003326 8.269254 11.220486 10.898807 10.033885 8.006169 9.794204 8.966770 11.302609 11.634488 12.630311 4.672493 7.019764 4.714918 2.534074 3.105741 1.792379 1.788774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.634013"
                                 y3="-0.550798"
                                 z3="0.038952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.222392"
                                 y3="-0.138509"
                                 z3="0.096524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.064172"
                                 y3="3.605564"
                                 z3="-0.303417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.903962"
                                 y3="-0.910312"
                                 z3="0.01653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.908124"
                                 y3="0.0420"
                                 z3="-0.025721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.609362"
                                 y3="-2.350597"
                                 z3="0.210308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.317672"
                                 y3="-0.507557"
                                 z3="-0.145036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.512844"
                                 y3="0.280106"
                                 z3="-0.002885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.401248"
                                 y3="1.681909"
                                 z3="-0.127629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.066968"
                                 y3="1.421651"
                                 z3="-0.127479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.938633"
                                 y3="2.334657"
                                 z3="-0.199162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.380521"
                                 y3="-3.103689"
                                 z3="-1.118714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.984648"
                                 y3="-0.071424"
                                 z3="1.178856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.750101"
                                 y3="-0.390892"
                                 z3="0.078077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.606268"
                                 y3="2.433313"
                                 z3="-0.171384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.929042"
                                 y3="0.388795"
                                 z3="0.029713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.855113"
                                 y3="1.806447"
                                 z3="-0.095714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.369426"
                                 y3="-1.60319"
                                 z3="0.227011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.866348"
                                 y3="-1.895314"
                                 z3="0.272834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.465323"
                                 y3="-2.789398"
                                 z3="0.756933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.720702"
                                 y3="-2.450554"
                                 z3="0.854256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.858876"
                                 y3="-1.371893"
                                 z3="-0.572156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.378305"
                                 y3="0.303933"
                                 z3="-0.893224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.06375"
                                 y3="1.864834"
                                 z3="-0.142939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5000"
                                 y3="-2.696159"
                                 z3="-1.643409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.25594"
                                 y3="-3.013879"
                                 z3="-1.787459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.206301"
                                 y3="-4.178444"
                                 z3="-0.925553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.462946"
                                 y3="0.795682"
                                 z3="1.618686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.968991"
                                 y3="-0.892137"
                                 z3="1.918429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.038399"
                                 y3="0.211443"
                                 z3="1.00184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.76065"
                                 y3="-1.478995"
                                 z3="0.172027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.513175"
                                 y3="3.520146"
                                 z3="-0.265599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.788877"
                                 y3="2.374644"
                                 z3="-0.129607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.88749"
                                 y3="-2.098224"
                                 z3="-0.641208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.863016"
                                 y3="-1.940703"
                                 z3="1.154736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.0375"
                                 y3="-2.982892"
                                 z3="0.369135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.33609"
                                 y3="-1.389293"
                                 z3="1.133228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.36004"
                                 y3="-1.543271"
                                 z3="-0.648745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.16539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,19,6,7,18,17,15,14,10,16,9,11,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38OOO1NC3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s8;s5;s3s9s10;s6;s7;s8;s9;s2s14;s15s16;s2;s18;s6;s6;s7;s7;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5776179 0.2010941 0.1543931</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= 11628 NPrTT= 59109 LenC2= 10075 LenP2D= 32009.</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= 228 RedAO= T EigKep= 4.53D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">-861.889892430234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.204838826523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.685053603712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.958058176355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.753219349833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.286465552094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328407375739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.290489388558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004023836465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.299246770871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008757382312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.299931455366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000684684495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.299990559961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059104595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300014773176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024213215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300034556115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019782939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300048689860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014133744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300185191944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136502084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300184267313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000924631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300185846867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001579554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300185884375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300186038189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300186045111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300186045673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300186045721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.300186045741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-862.300186046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.580776114589e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.814401438109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.691822120403e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790273.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.69D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.35D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.13D+00 8.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.87D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 8.34D-08 2.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.83D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-15 4.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 with 117 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 195.42 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">268.110 -2.884 214.797 0.388 -4.894 103.359</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">429.292 -14.738 474.699 -2.870 -24.296 161.486</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">PT2830.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:32:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.83147 -18.79738 -18.70605 -14.04314 -10.01590 -9.98125 -9.97467 -9.96335 -9.95792 -9.95093 -9.94832 -9.91488 -9.90916 -9.90735 -9.90479 -9.90012 -9.89944 -9.89890 -9.88988 -1.01981 -0.97410 -0.89884 -0.88502 -0.78584 -0.72757 -0.71950 -0.71241 -0.68671 -0.68326 -0.65972 -0.61042 -0.59620 -0.58326 -0.57135 -0.54303 -0.52770 -0.50058 -0.48263 -0.46862 -0.46004 -0.43810 -0.43673 -0.43505 -0.41679 -0.40812 -0.40175 -0.39756 -0.38528 -0.37956 -0.36927 -0.36102 -0.35444 -0.35269 -0.34612 -0.34252 -0.33721 -0.33354 -0.32756 -0.32635 -0.32262 -0.31563 -0.31518 -0.29622 -0.28955 -0.28660 -0.25105 -0.21889 -0.19580 -0.17832 -0.17007</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06080 -0.03950 -0.01881 0.04105 0.05062 0.05279 0.07265 0.07673 0.07945 0.08151 0.08707 0.09732 0.10765 0.11401 0.12420 0.13146 0.13443 0.14037 0.14359 0.14933 0.15536 0.15674 0.15837 0.16070 0.16560 0.17061 0.17086 0.17803 0.18458 0.18947 0.19329 0.19701 0.19952 0.20697 0.21815 0.22543 0.23044 0.24283 0.24967 0.25473 0.26172 0.26381 0.27069 0.27263 0.27646 0.28030 0.28620 0.29057 0.30220 0.30779 0.31354 0.32614 0.32672 0.33762 0.34164 0.34355 0.35384 0.35670 0.36709 0.37501 0.37905 0.38514 0.38878 0.39426 0.40609 0.40867 0.41783 0.42357 0.43422 0.43853 0.44863 0.45348 0.46224 0.47083 0.48146 0.49926 0.51388 0.53097 0.53729 0.54227 0.56229 0.57496 0.58192 0.61707 0.63397 0.63877 0.65830 0.70919 0.71787 0.72393 0.76984 0.77848 0.79367 0.80938 0.81666 0.82363 0.84487 0.86213 0.86720 0.87683 0.88687 0.89052 0.91132 0.93052 0.95028 0.95117 0.97252 0.97702 1.00403 1.01494 1.02597 1.03369 1.06409 1.06601 1.07017 1.07214 1.07663 1.08429 1.09770 1.10147 1.10866 1.11703 1.14428 1.14707 1.16257 1.17196 1.18115 1.20263 1.26011 1.27712 1.30886 1.35515 1.39695 1.43941 1.47229 1.54067 1.71000 1.75648 1.81806 22.26592 22.47116 22.49149 22.50224 22.51943 22.53419 22.57235 22.58856 22.60883 22.62148 22.63262 22.67988 22.72157 22.74797 22.78746 31.54236 41.51894 41.56715 41.60064</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.320252 -0.257376 -0.280741 -0.152038 0.394513 -0.363632 -0.383795 0.243289 0.191099 -0.477164 0.127221 -0.658066 -0.658924 -0.520464 -0.355610 0.354550 -0.391241 -0.240451 -0.685078 0.213516 0.244460 0.225317 0.238170 0.249862 0.243971 0.213597 0.216383 0.249232 0.215664 0.220895 0.271285 0.282203 0.254410 0.209563 0.209817 0.207821 0.234006 0.233990</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.320252 -0.257376 -0.280741 -0.152038 0.394513 0.094344 0.079691 0.243289 0.191099 -0.227302 0.127221 0.015885 0.026867 -0.249179 -0.073407 0.354550 -0.136831 0.178928 -0.009261</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.04480798e-01 -3.16135983e+00 2.63035182e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68109791e+02 -2.88360806e+00 2.14797106e+02 3.87537186e-01 -4.89432123e+00 1.03358696e+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">-9.2766 -2.7007 -0.0008 -0.0006 -0.0004 5.5335 24.0023 44.8154 50.5833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">23.0459 44.7295 50.5247 62.2505 74.2887 95.9596 102.1722 125.2542 130.7798 162.3938 185.1924 213.0469 228.1090 242.1747 251.8210 259.1476 279.5649 296.7593 299.4407 348.6505 373.2157 436.0074 452.8791 464.3590 484.3043 516.6026 527.8735 595.2335 600.3058 637.5987 647.0528 657.5758 702.6050 736.8366 743.5017 776.3258 785.5002 806.8342 820.3513 839.4099 843.9655 852.4123 863.6791 910.8712 931.6643 978.9770 988.0789 1018.8725 1033.0652 1067.7188 1078.5988 1079.0543 1096.4890 1115.4495 1132.9274 1135.4828 1145.1513 1156.3155 1199.7452 1229.1835 1253.7340 1260.1186 1263.3964 1276.5096 1296.5267 1339.0823 1342.8416 1356.2986 1367.4040 1382.6086 1388.2999 1390.9438 1400.4061 1403.1256 1436.6483 1461.0978 1465.4938 1468.4707 1469.0240 1474.2065 1480.5288 1482.3041 1485.0656 1492.0285 1495.5618 1549.8600 1579.9785 1614.7234 1638.2513 2955.2480 2984.2733 2988.1005 2998.0821 2999.9431 3007.7425 3014.0794 3052.1129 3070.2337 3085.1676 3086.5047 3095.3407 3096.8430 3102.7470 3107.6640 3153.1332 3175.5020 3178.4468 3192.3563</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.1422 3.0252 3.9599 3.6994 3.1965 2.8687 2.4435 4.4297 3.2074 2.8597 2.9742 1.0553 1.4479 1.2324 5.2595 5.8714 2.9223 3.2092 5.9536 2.6861 3.8412 4.5403 3.1464 4.0866 4.2687 4.5050 4.3046 5.8092 5.1063 8.3832 5.0110 2.4690 5.0599 4.5857 2.3992 1.2309 1.1999 1.7090 1.2835 3.1619 1.4535 1.6151 3.1634 3.2141 2.1666 2.9355 1.3235 2.8878 2.6524 3.6954 2.0953 1.9065 1.6990 2.1578 1.5748 1.4411 1.8900 1.8925 2.8522 3.0349 1.4710 2.0404 1.1436 1.4854 1.4670 2.0699 1.4349 1.4610 1.3846 1.2305 1.4173 2.5978 1.4645 2.6981 5.0491 1.0397 1.0641 1.0631 1.0622 1.3064 1.0873 1.2988 1.1003 1.2751 1.2222 8.5918 7.5362 6.9215 7.6801 1.0553 1.0357 1.0356 1.0363 1.0607 1.0647 1.1076 1.1028 1.0993 1.0998 1.0979 1.0988 1.1015 1.1021 1.1014 1.0885 1.0960 1.0922 1.0909</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0010 0.0036 0.0060 0.0084 0.0104 0.0156 0.0150 0.0409 0.0323 0.0444 0.0601 0.0282 0.0444 0.0426 0.1965 0.2323 0.1346 0.1665 0.3145 0.1924 0.3152 0.5085 0.3802 0.5192 0.5899 0.7084 0.7067 1.2127 1.0842 2.0080 1.2361 0.6290 1.4717 1.4669 0.7814 0.4371 0.4362 0.6555 0.5089 1.3127 0.6100 0.6914 1.3903 1.5712 1.1080 1.6576 0.7613 1.7663 1.6678 2.4821 1.4362 1.3079 1.2035 1.5818 1.1909 1.0947 1.4603 1.4909 2.4188 2.7016 1.3623 1.9090 1.0754 1.4261 1.4529 2.1868 1.5244 1.5834 1.5253 1.3858 1.6094 2.9612 1.6922 3.1297 6.1400 1.3078 1.3465 1.3507 1.3506 1.6728 1.4043 1.6813 1.4297 1.6724 1.6107 12.1596 11.0843 10.6328 12.1445 5.4302 5.4346 5.4478 5.4881 5.6243 5.6750 5.9284 6.0529 6.1051 6.1675 6.1622 6.2030 6.2240 6.2511 6.2672 6.3762 6.5115 6.5012 6.5500</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3356 0.1409 0.0362 0.3541 0.5179 0.1169 0.8110 0.1057 6.2676 2.2079 1.6436 0.7772 1.7807 0.4725 1.1079 4.8575 1.3828 0.3499 0.8510 0.5019 7.9974 3.6920 3.1748 8.0716 4.8396 7.5294 2.2875 1.1129 10.1882 1.6598 4.9039 5.8377 0.6445 3.2422 3.4893 18.1581 8.1853 41.2009 37.3256 6.9965 0.1727 48.1879 7.2410 5.9040 0.1982 96.2330 0.5221 18.4778 42.2232 112.5304 10.4664 20.6328 17.6172 2.1746 11.6118 4.5167 63.5624 176.4260 12.4449 96.4327 98.7290 43.7273 0.1792 31.4157 45.5063 215.2894 117.3707 42.5943 11.0396 13.3044 77.8591 110.2552 12.8766 56.2707 50.3135 12.0265 1.6919 13.7074 10.7131 40.3998 1.9781 10.0948 22.2484 14.8906 4.3447 166.1004 61.5650 740.3393 383.4982 30.4404 27.3730 25.1306 26.9286 39.0718 45.2017 35.0654 5.2044 7.8891 38.6840 36.8189 25.3530 28.6012 44.2132 32.7106 0.0742 6.4143 5.1096 8.4076</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.01 0.02 0.05 0.01 -0.02 -0.03 -0.01 0.02 0.05 0.01 0.02 -0.01 0.01 0.02 0.02 0.01 0.03 0.10 0.00 0.00 -0.13 0.01 0.01 0.04 0.00 0.01 0.03 0.00 0.02 0.03 0.00 0.02 0.04 -0.20 -0.03 0.18 0.13 -0.04 -0.18 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.04 -0.13 0.08 0.05 0.00 0.10 0.08 0.24 -0.05 0.00 -0.20 -0.06 0.02 -0.12 0.00 0.03 0.03 -0.26 -0.03 0.28 -0.29 -0.10 0.05 -0.21 -0.01 0.26 0.20 -0.03 -0.12 0.18 -0.05 -0.19 0.12 -0.06 -0.28 0.02 0.00 0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.02 0.06 0.00 -0.05 -0.02 -0.03 -0.05 0.03 -0.04 -0.15 -0.02 -0.06 -0.14 0.05 -0.03 -0.15 -0.02 -0.01 -0.01 -0.02 0.03 0.05 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 -0.01 0.06 -0.02 -0.01 -0.07 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.28 -0.14 0.09 0.00 0.05 -0.10 -0.03 0.01 0.03 -0.01 0.01 0.07 -0.02 0.02 0.06 -0.01 0.02 0.09 -0.05 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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19NO3/c1-4-16(5-2)15-10-13(17)12-8-7-11(18-6-3)9-14(12)19-15/h7-10H,4-6H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
